!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Fri May 9 16:29:22 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file bithio-scan.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 * scan dihedral 1 3 4 2 180 0 9 * 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 0.20 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.417568190003 0.0000000000 0.75002420 0.04493948 0.00000000 2 -1104.378377204943 0.0391909851 0.10153646 0.00518126 0.24443391 3 -1104.375531871463 0.0028453335 0.17901752 0.01038408 0.14932777 4 -1104.380000648330 -0.0044687769 0.03092083 0.00158143 0.08675571 5 -1104.380097381135 -0.0000967328 0.01493602 0.00083564 0.02223030 6 -1104.380126976230 -0.0000295951 0.00420755 0.00020573 0.00929956 7 -1104.380129117311 -0.0000021411 0.00210345 0.00010720 0.00327846 8 -1104.380129702276 -0.0000005850 0.00032574 0.00001174 0.00091679 9 -1104.380129715705 -0.0000000134 0.00007936 0.00000400 0.00024023 10 -1104.380129716616 -0.0000000009 0.00001160 0.00000064 0.00007637 11 -1104.380129716637 -0.0000000000 0.00000213 0.00000007 0.00001048 12 -1104.380129716638 -0.0000000000 0.00000137 0.00000007 0.00000198 13 -1104.380129716638 0.0000000000 0.00000072 0.00000004 0.00000092 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 13 iterations. Time: 9.31 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 0.17 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380129716638 0.0000000000 0.00000072 0.00000004 0.00000000 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 1 iterations. Time: 0.73 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 -0.004918633919 0.012996488505 -0.004427125427 S 0.004921027717 -0.013063498960 -0.004442968057 C -0.007604400982 -0.013660282315 0.004314878046 C 0.007605199525 0.013661202703 0.004314931392 C -0.014759667572 0.002415620821 -0.002346786739 C 0.014648412679 -0.002270935305 -0.002318431478 C 0.004589533531 0.007563794532 -0.002776796889 C -0.004520488637 -0.007578866935 -0.002776913508 C -0.006426668344 -0.008009988375 0.003109121758 C 0.006524282482 0.007958109942 0.003094277270 H 0.004298494619 -0.003773308557 0.001569867527 H -0.004268705936 0.003713680635 0.001558271653 H -0.004439597878 -0.004043474236 0.001073653248 H 0.004437221029 0.004044549686 0.001074026637 H -0.005178276152 0.003119352995 -0.000520895128 H 0.005092195152 -0.003072470575 -0.000508969847 *** Time spent in gradient calculation: 6.56 sec *** * Info * Energy : -1104.3801297166 a.u. * Info * Gradient : 1.125388e-02 a.u. (RMS) * Info * 1.621993e-02 a.u. (Max) * Info * Time : 7.49 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: 637.9659007026 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 240794 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.365207998147 0.0000000000 0.59588498 0.03931288 0.00000000 2 -1104.378741169844 -0.0135331717 0.05322405 0.00218832 0.20435485 3 -1104.378892738287 -0.0001515684 0.05470764 0.00304887 0.09420907 4 -1104.379228789111 -0.0003360508 0.02419046 0.00161946 0.04053820 5 -1104.379301172749 -0.0000723836 0.00823360 0.00053385 0.01440912 6 -1104.379308563119 -0.0000073904 0.00383350 0.00016934 0.00489998 7 -1104.379310618995 -0.0000020559 0.00071320 0.00002532 0.00209401 8 -1104.379310692625 -0.0000000736 0.00015798 0.00000815 0.00050416 9 -1104.379310694444 -0.0000000018 0.00011807 0.00000687 0.00011463 10 -1104.379310696320 -0.0000000019 0.00000747 0.00000033 0.00004810 11 -1104.379310696328 -0.0000000000 0.00000337 0.00000015 0.00000583 12 -1104.379310696329 -0.0000000000 0.00000078 0.00000004 0.00000175 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 8.05 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3793106963 a.u. Electronic Energy : -1742.3452113989 a.u. Nuclear Repulsion Energy : 637.9659007026 a.u. ------------------------------------ Gradient Norm : 0.0000007775 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: -0.34503 a.u. ( 1 S 4s : 0.15) ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.15) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27892 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26116 a.u. ( 1 S 2p0 : -0.24) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.24) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25552 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: -0.20735 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04756 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.33) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.33) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.26) ( 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: 0.00936 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 3s : -0.17) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.25) ( 4 C 3s : 0.17) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.25) ( 7 C 1p0 : 0.26) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : -0.26) ( 8 C 2p0 : -0.38) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03500 a.u. ( 1 S 3p+1: -0.58) ( 2 S 3p+1: 0.58) ( 3 C 3s : -0.62) ( 3 C 2p+1: -0.25) ( 3 C 2p-1: 0.17) ( 4 C 3s : -0.61) ( 4 C 2p+1: 0.25) ( 4 C 2p-1: -0.17) ( 5 C 2p+1: -0.22) ( 5 C 2p-1: -0.19) ( 5 C 2p0 : 0.28) ( 6 C 2p+1: 0.22) ( 6 C 2p-1: 0.19) ( 6 C 2p0 : 0.28) ( 7 C 1p0 : -0.18) ( 7 C 2p+1: -0.18) ( 7 C 2p0 : -0.30) ( 8 C 1p0 : -0.18) ( 8 C 2p+1: 0.18) ( 8 C 2p0 : -0.30) ( 9 C 3s : 0.55) ( 9 C 2p0 : 0.22) ( 10 C 3s : 0.54) ( 10 C 2p0 : 0.22) ( 11 H 2s : 0.17) ( 12 H 2s : 0.18) ( 15 H 2s : -0.18) ( 16 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04000 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.67) ( 1 S 3p-1: -0.28) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.67) ( 2 S 3p-1: -0.28) ( 3 C 3s : 0.49) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.33) ( 4 C 3s : -0.50) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.33) ( 5 C 3s : -0.21) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.21) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : -0.16) ( 7 C 3s : 0.25) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.25) ( 8 C 2p-1: -0.17) ( 9 C 2s : -0.16) ( 9 C 3s : -0.70) ( 10 C 2s : 0.16) ( 10 C 3s : 0.70) ( 11 H 2s : 0.47) ( 12 H 2s : -0.47) ( 15 H 2s : 0.26) ( 16 H 2s : -0.26) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05757 a.u. ( 1 S 3p+1: 0.40) ( 2 S 3p+1: -0.40) ( 3 C 3s : 0.24) ( 3 C 2p-1: -0.21) ( 4 C 3s : 0.24) ( 4 C 2p-1: 0.21) ( 5 C 1p0 : 0.22) ( 5 C 2p-1: 0.17) ( 5 C 2p0 : 0.34) ( 6 C 1p0 : 0.22) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.34) ( 7 C 1p0 : -0.25) ( 7 C 2p0 : -0.41) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.41) ( 9 C 3s : -0.39) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.25) ( 10 C 3s : -0.40) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.25) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Ground State Dipole Moment ---------------------------- X : -0.000018 a.u. -0.000045 Debye Y : 0.000031 a.u. 0.000078 Debye Z : -0.112781 a.u. -0.286660 Debye Total : 0.112781 a.u. 0.286660 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 1.623230207708 -1.406860944150 0.270504832471 S -1.623230948070 1.406759149207 0.270510537981 C 0.708270306194 0.022967211643 0.051155528145 C -0.708269383738 -0.022966426684 0.051155789135 C 1.506508052974 1.113525949951 -0.213760605015 C -1.506608526030 -1.113422141883 -0.213767144263 C 2.891398535865 0.779569177068 -0.189706550258 C -2.891397527440 -0.779571437297 -0.189702341242 C 3.096100656407 -0.558164875777 0.068050811777 C -3.096100151509 0.558162029704 0.068053015474 H 1.140283947006 2.110748079984 -0.423024969448 H -1.140284314685 -2.110740800545 -0.422922443468 H 3.695909966594 1.482016910554 -0.362935287310 H -3.695907918876 -1.482020800880 -0.362929551996 H 4.040023508174 -1.079814965689 0.135110044967 H -4.040126461993 1.079913866798 0.135101358313 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.005816844545 0.013160276484 -0.006235561790 S 0.005820171999 -0.013230153209 -0.006246531170 C -0.006775365122 -0.011662338096 0.007208245383 C 0.006775479752 0.011662871650 0.007207335428 C -0.015732674435 0.002042764606 -0.004173706899 C 0.015617755442 -0.001890983821 -0.004156901713 C 0.004620832789 0.008121182218 -0.001884707156 C -0.004550138047 -0.008136507556 -0.001881275739 C -0.006762871973 -0.008560243258 0.003795069786 C 0.006864437480 0.008504538866 0.003787456918 H 0.004178024047 -0.004144271181 0.000820409202 H -0.004147122045 0.004082257558 0.000812681181 H -0.004551083011 -0.004250534776 0.000815310677 H 0.004548616808 0.004251637031 0.000815544403 H -0.005317783676 0.003215819695 -0.000347023272 H 0.005228518623 -0.003166327671 -0.000341814584 *** Time spent in gradient calculation: 6.55 sec *** * Info * Energy : -1104.3793106963 a.u. * Info * Gradient : 1.164288e-02 a.u. (RMS) * Info * 1.640457e-02 a.u. (Max) * Info * Time : 14.76 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: 629.1299759784 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 241003 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.319468769500 0.0000000000 0.50743863 0.02998623 0.00000000 2 -1104.380756093120 -0.0612873236 0.08938086 0.00723199 0.19388837 3 -1104.377084689234 0.0036714039 0.18581520 0.01502989 0.14832521 4 -1104.382058510404 -0.0049738212 0.02288334 0.00106420 0.08454825 5 -1104.382124012047 -0.0000655016 0.00548861 0.00024703 0.01417700 6 -1104.382126570843 -0.0000025588 0.00320757 0.00015657 0.00335571 7 -1104.382127837107 -0.0000012663 0.00098922 0.00004471 0.00164874 8 -1104.382127978236 -0.0000001411 0.00019762 0.00000917 0.00058094 9 -1104.382127982724 -0.0000000045 0.00008189 0.00000386 0.00010489 10 -1104.382127983588 -0.0000000009 0.00000719 0.00000025 0.00003521 11 -1104.382127983594 -0.0000000000 0.00000418 0.00000016 0.00000569 12 -1104.382127983597 -0.0000000000 0.00000135 0.00000006 0.00000245 13 -1104.382127983597 -0.0000000000 0.00000060 0.00000003 0.00000086 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 13 iterations. Time: 9.43 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3821279836 a.u. Electronic Energy : -1733.5121039620 a.u. Nuclear Repulsion Energy : 629.1299759784 a.u. ------------------------------------ Gradient Norm : 0.0000006047 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: -0.33729 a.u. ( 1 S 4s : 0.16) ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 4s : 0.16) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28118 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25969 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) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25435 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.21135 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05091 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00826 a.u. ( 1 S 3p0 : 0.31) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.26) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : -0.26) ( 8 C 2p0 : -0.38) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03837 a.u. ( 1 S 3p+1: -0.61) ( 2 S 3p+1: 0.61) ( 3 C 3s : -0.62) ( 3 C 2p+1: -0.27) ( 3 C 2p-1: 0.19) ( 4 C 3s : -0.62) ( 4 C 2p+1: 0.27) ( 4 C 2p-1: -0.18) ( 5 C 2p+1: -0.21) ( 5 C 2p-1: -0.24) ( 5 C 2p0 : 0.26) ( 6 C 2p+1: 0.21) ( 6 C 2p-1: 0.24) ( 6 C 2p0 : 0.26) ( 7 C 1p0 : -0.16) ( 7 C 2p+1: -0.21) ( 7 C 2p0 : -0.26) ( 8 C 1p0 : -0.16) ( 8 C 2p+1: 0.21) ( 8 C 2p0 : -0.26) ( 9 C 2s : 0.15) ( 9 C 3s : 0.55) ( 9 C 2p+1: -0.15) ( 9 C 2p0 : 0.20) ( 10 C 2s : 0.15) ( 10 C 3s : 0.55) ( 10 C 2p+1: 0.15) ( 10 C 2p0 : 0.20) ( 11 H 2s : 0.25) ( 12 H 2s : 0.25) ( 13 H 2s : 0.16) ( 14 H 2s : 0.16) ( 15 H 2s : -0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03928 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.66) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.42) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.32) ( 4 C 3s : -0.42) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.32) ( 5 C 3s : -0.26) ( 5 C 2p-1: -0.16) ( 6 C 3s : 0.26) ( 6 C 2p-1: -0.16) ( 7 C 3s : 0.31) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.31) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.67) ( 9 C 2p+1: 0.15) ( 10 C 3s : 0.67) ( 10 C 2p+1: 0.15) ( 11 H 2s : 0.48) ( 12 H 2s : -0.48) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05459 a.u. ( 1 S 3p+1: 0.35) ( 2 S 3p+1: -0.35) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.17) ( 5 C 3s : 0.15) ( 5 C 1p0 : 0.23) ( 5 C 2p-1: 0.17) ( 5 C 2p0 : 0.35) ( 6 C 3s : 0.15) ( 6 C 1p0 : 0.23) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.35) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.44) ( 9 C 3s : -0.32) ( 9 C 2p-1: 0.15) ( 9 C 2p0 : 0.27) ( 10 C 3s : -0.32) ( 10 C 2p-1: -0.15) ( 10 C 2p0 : 0.27) Ground State Dipole Moment ---------------------------- X : -0.000012 a.u. -0.000031 Debye Y : 0.000064 a.u. 0.000162 Debye Z : -0.136162 a.u. -0.346089 Debye Total : 0.136162 a.u. 0.346089 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 1.700468846864 -1.421489265602 0.207680641071 S -1.700360048813 1.421432520456 0.207692426865 C 0.728701138340 0.013553748882 0.086177108745 C -0.728751678016 -0.013698026627 0.086172863496 C 1.556413910344 1.099283215549 -0.146380936155 C -1.556521159804 -1.099403830873 -0.146411780037 C 2.945161964726 0.776957505838 -0.177428718210 C -2.945189397646 -0.776873793069 -0.177437424299 C 3.184788845252 -0.564688740802 -0.000394109342 C -3.184734481479 0.564803727956 -0.000392586230 H 1.179508548848 2.109769773306 -0.303527166025 H -1.179663103967 -2.109936902107 -0.303461224950 H 3.739287730971 1.505954747291 -0.340433153021 H -3.739402278253 -1.505771711019 -0.340452407100 H 4.140379487200 -1.086274590707 0.010038822326 H -4.140283688533 1.086482842577 0.010020369774 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.001229218820 0.012911862104 -0.005149001770 S -0.001237984430 -0.012916070968 -0.005149743156 C -0.002353572587 -0.010035740480 0.007385777950 C 0.002335629341 0.010045956703 0.007388111691 C -0.003319479246 -0.003649014236 -0.003212026094 C 0.003293602462 0.003619082378 -0.003226196867 C 0.001054513334 0.001154019871 0.000308935469 C -0.001012199558 -0.001147074946 0.000314710140 C 0.004815409400 -0.005186781293 0.001365417387 C -0.004811500201 0.005204879537 0.001369125217 H 0.001154903357 -0.000898298095 -0.000246562172 H -0.001146684777 0.000888770593 -0.000243578271 H 0.000179735531 -0.001158582522 -0.000058472475 H -0.000177128458 0.001160373743 -0.000058418292 H 0.000652359540 0.001026247385 -0.000395543896 H -0.000656816204 -0.001019649744 -0.000395725288 *** Time spent in gradient calculation: 6.88 sec *** * Info * Energy : -1104.3821279836 a.u. * Info * Gradient : 7.499272e-03 a.u. (RMS) * Info * 1.395985e-02 a.u. (Max) * Info * Time : 16.45 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: 628.3757783713 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 241148 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.360837823003 0.0000000000 0.41760288 0.02693522 0.00000000 2 -1104.382236101915 -0.0213982789 0.07108026 0.00334610 0.15900241 3 -1104.380700488441 0.0015356135 0.13169238 0.00655262 0.09866150 4 -1104.383001167140 -0.0023006787 0.01854924 0.00118414 0.05530619 5 -1104.383031892300 -0.0000307252 0.01128217 0.00079583 0.01304464 6 -1104.383048778423 -0.0000168861 0.00276242 0.00014309 0.00526670 7 -1104.383049623974 -0.0000008456 0.00128375 0.00006489 0.00177570 8 -1104.383049854412 -0.0000002304 0.00029285 0.00001458 0.00072163 9 -1104.383049867387 -0.0000000130 0.00004121 0.00000173 0.00018012 10 -1104.383049867661 -0.0000000003 0.00000767 0.00000031 0.00003646 11 -1104.383049867669 -0.0000000000 0.00000129 0.00000005 0.00000606 12 -1104.383049867668 0.0000000000 0.00000127 0.00000006 0.00000124 13 -1104.383049867670 -0.0000000000 0.00000035 0.00000002 0.00000068 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 13 iterations. Time: 9.54 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830498677 a.u. Electronic Energy : -1732.7588282390 a.u. Nuclear Repulsion Energy : 628.3757783713 a.u. ------------------------------------ Gradient Norm : 0.0000003485 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: -0.34114 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27950 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26172 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25533 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20846 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05227 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00756 a.u. ( 1 S 3p0 : 0.31) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.39) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.39) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.40) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.40) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03308 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.28) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.28) ( 3 C 3s : 0.38) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.33) ( 4 C 3s : -0.38) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.33) ( 5 C 3s : -0.24) ( 5 C 2p-1: -0.19) ( 6 C 3s : 0.24) ( 6 C 2p-1: -0.19) ( 7 C 3s : 0.30) ( 8 C 3s : -0.30) ( 9 C 2s : -0.15) ( 9 C 3s : -0.66) ( 10 C 2s : 0.16) ( 10 C 3s : 0.67) ( 11 H 2s : 0.48) ( 12 H 2s : -0.48) ( 15 H 2s : 0.22) ( 16 H 2s : -0.22) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03385 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.67) ( 1 S 3p-1: -0.17) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.25) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.25) ( 5 C 3s : 0.18) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.25) ( 6 C 3s : 0.18) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.25) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.17) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.15) ( 9 C 2p+1: 0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.60) ( 10 C 1p+1: -0.15) ( 10 C 2p+1: -0.17) ( 11 H 2s : -0.23) ( 12 H 2s : -0.23) ( 13 H 2s : -0.16) ( 14 H 2s : -0.16) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05156 a.u. ( 3 C 2p0 : -0.15) ( 4 C 2p0 : -0.15) ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.42) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.42) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.18) ( 9 C 2p0 : 0.33) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.33) Ground State Dipole Moment ---------------------------- X : -0.000033 a.u. -0.000083 Debye Y : -0.000001 a.u. -0.000003 Debye Z : -0.104394 a.u. -0.265344 Debye Total : 0.104394 a.u. 0.265344 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 1.673047263556 -1.439170193478 0.137673071385 S -1.673217979002 1.439278652579 0.137660767814 C 0.733323058622 0.037305569073 0.064460770789 C -0.733352844841 -0.037113669759 0.064470330630 C 1.566302757185 1.137178797515 -0.097657277839 C -1.566274865666 -1.137063255514 -0.097621452097 C 2.946054969364 0.791829009243 -0.157025227772 C -2.946100707760 -0.791919511726 -0.157011206866 C 3.152562243106 -0.562541792570 -0.058686339206 C -3.152621455088 0.562462225496 -0.058672925715 H 1.188938237337 2.159541976025 -0.191892031916 H -1.188799345142 -2.159357229051 -0.191793572431 H 3.754265130254 1.518637480064 -0.280643840209 H -3.754259758043 -1.518787008756 -0.280631875992 H 4.102151915400 -1.100380973202 -0.080198300333 H -4.102212184723 1.100204672629 -0.080192976400 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.001908260487 -0.004225090316 0.000181244771 S 0.001906015403 0.004240031795 0.000183113599 C 0.007721168638 0.001596130149 0.003324520204 C -0.007696809633 -0.001578385504 0.003327925794 C 0.005318322677 0.002816388718 -0.002077566874 C -0.005311830381 -0.002827953878 -0.002079033098 C -0.000213180107 0.001543731582 0.000337435011 C 0.000164365717 -0.001580075339 0.000329492313 C -0.004342227047 0.001224304922 -0.001003088483 C 0.004345409839 -0.001208992788 -0.000999892918 H -0.000448349485 0.001755377002 -0.000192831769 H 0.000440323304 -0.001734015686 -0.000188880381 H 0.001529142271 0.001451277322 -0.000168288193 H -0.001533028468 -0.001453687659 -0.000169622282 H 0.001335770519 -0.000781480574 -0.000405704573 H -0.001306796678 0.000762433616 -0.000405222747 *** Time spent in gradient calculation: 6.56 sec *** * Info * Energy : -1104.3830498677 a.u. * Info * Gradient : 4.600777e-03 a.u. (RMS) * Info * 8.556665e-03 a.u. (Max) * Info * Time : 16.27 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: 629.4013023701 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 241058 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.391393454885 0.0000000000 0.27771826 0.01587029 0.00000000 2 -1104.383493798039 0.0078996568 0.03236046 0.00143781 0.10377648 3 -1104.383201178477 0.0002926196 0.05871264 0.00352730 0.04738747 4 -1104.383662440020 -0.0004612615 0.00994700 0.00065648 0.02670544 5 -1104.383672906732 -0.0000104667 0.00491598 0.00030476 0.00644579 6 -1104.383675917928 -0.0000030112 0.00153718 0.00006843 0.00229775 7 -1104.383676187737 -0.0000002698 0.00057862 0.00002613 0.00087657 8 -1104.383676234919 -0.0000000472 0.00011320 0.00000534 0.00031702 9 -1104.383676236730 -0.0000000018 0.00003371 0.00000134 0.00008671 10 -1104.383676236885 -0.0000000002 0.00001081 0.00000045 0.00002567 11 -1104.383676236900 -0.0000000000 0.00000221 0.00000008 0.00000522 12 -1104.383676236901 -0.0000000000 0.00000043 0.00000002 0.00000142 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 8.91 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3836762369 a.u. Electronic Energy : -1733.7849786070 a.u. Nuclear Repulsion Energy : 629.4013023701 a.u. ------------------------------------ Gradient Norm : 0.0000004302 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: -0.33969 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28130 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26161 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25472 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 5 C 1p0 : 0.21) ( 6 C 1p0 : 0.21) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : 0.20) ( 8 C 2p0 : 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20863 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05262 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00898 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.40) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03315 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.34) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.33) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.23) ( 5 C 2p-1: -0.20) ( 6 C 3s : 0.23) ( 6 C 2p-1: -0.21) ( 7 C 3s : 0.30) ( 8 C 3s : -0.30) ( 9 C 2s : -0.15) ( 9 C 3s : -0.65) ( 10 C 2s : 0.15) ( 10 C 3s : 0.65) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.21) ( 16 H 2s : -0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03519 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.67) ( 1 S 3p-1: -0.16) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.19) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.27) ( 6 C 3s : 0.19) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.26) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.17) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.15) ( 10 C 2s : -0.17) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.15) ( 11 H 2s : -0.25) ( 12 H 2s : -0.25) ( 13 H 2s : -0.16) ( 14 H 2s : -0.16) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05260 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.42) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.42) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000059 a.u. 0.000151 Debye Y : -0.000005 a.u. -0.000012 Debye Z : -0.072592 a.u. -0.184511 Debye Total : 0.072592 a.u. 0.184511 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 1.672848556942 -1.445258143467 0.063341598364 S -1.672834600108 1.445211225997 0.063315039876 C 0.728182442281 0.030188842393 0.021875143716 C -0.728200500115 -0.030264494252 0.021877670971 C 1.556535528609 1.132228157071 -0.095143551287 C -1.556553583243 -1.132302170810 -0.095131774570 C 2.936039715967 0.784466479020 -0.137050817507 C -2.936022393119 -0.784372434059 -0.137029783039 C 3.158149579631 -0.567751775864 -0.063315814526 C -3.158210163029 0.567834544674 -0.063319496946 H 1.179668718037 2.154920889444 -0.161894756198 H -1.179743357851 -2.155008951254 -0.161871658650 H 3.740398358976 1.517418955851 -0.222058675823 H -3.740407016844 -1.517293320091 -0.222033690502 H 4.108601887911 -1.100341285073 -0.069194199708 H -4.108651301103 1.100429802978 -0.069205422464 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000107603765 -0.001030967807 -0.001275316680 S -0.000118400230 0.001011702352 -0.001278162584 C 0.003929745032 0.001831392203 0.003021099011 C -0.003936676153 -0.001839162599 0.003022701707 C 0.000460788953 0.003110350804 -0.001527893732 C -0.000441788229 -0.003151658494 -0.001531002541 C -0.003282569988 -0.002168776830 -0.000060214177 C 0.003319578242 0.002206757137 -0.000055258196 C 0.000843981317 -0.000615967670 -0.000140780289 C -0.000890194952 0.000638631277 -0.000141223436 H -0.000536160889 0.000536647949 -0.000095537691 H 0.000538362582 -0.000533574255 -0.000095150180 H -0.000027780150 0.000144690370 0.000012415996 H 0.000031584767 -0.000139965113 0.000012511555 H 0.000343391711 -0.000353747830 0.000065229011 H -0.000341459315 0.000353656543 0.000065349120 *** Time spent in gradient calculation: 6.81 sec *** * Info * Energy : -1104.3836762369 a.u. * Info * Gradient : 2.754731e-03 a.u. (RMS) * Info * 5.293077e-03 a.u. (Max) * Info * Time : 15.87 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: 629.8735899419 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 240981 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382858143448 0.0000000000 0.44835971 0.02824394 0.00000000 2 -1104.383191224096 -0.0003330806 0.04218167 0.00196568 0.15534983 3 -1104.383086025722 0.0001051984 0.05838504 0.00283224 0.05362818 4 -1104.383486868616 -0.0004008429 0.01518297 0.00110384 0.02449682 5 -1104.383509703456 -0.0000228348 0.00839874 0.00060800 0.01061155 6 -1104.383519282751 -0.0000095793 0.00214808 0.00009823 0.00440548 7 -1104.383519826805 -0.0000005441 0.00090817 0.00004623 0.00133134 8 -1104.383519939236 -0.0000001124 0.00015490 0.00000808 0.00042963 9 -1104.383519942264 -0.0000000030 0.00004723 0.00000182 0.00010446 10 -1104.383519942563 -0.0000000003 0.00001224 0.00000050 0.00003777 11 -1104.383519942581 -0.0000000000 0.00000497 0.00000020 0.00000791 12 -1104.383519942585 -0.0000000000 0.00000065 0.00000003 0.00000277 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 9.06 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3835199426 a.u. Electronic Energy : -1734.2571098845 a.u. Nuclear Repulsion Energy : 629.8735899419 a.u. ------------------------------------ Gradient Norm : 0.0000006472 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: -0.33848 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28306 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26141 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25449 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.36) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.36) ( 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: -0.20852 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05217 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.30) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00938 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.25) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.25) ( 7 C 1p0 : 0.28) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03175 a.u. ( 1 S 2p+1: 0.18) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.18) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.30) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.30) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.21) ( 5 C 2p-1: -0.21) ( 6 C 3s : 0.21) ( 6 C 2p-1: -0.21) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 3s : -0.64) ( 10 C 3s : 0.65) ( 11 H 2s : 0.48) ( 12 H 2s : -0.48) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03619 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.67) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 3 C 2s : 0.16) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.16) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.22) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.30) ( 6 C 3s : 0.23) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.30) ( 7 C 2p+1: 0.23) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.18) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.60) ( 10 C 1p+1: -0.16) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.31) ( 12 H 2s : -0.31) ( 13 H 2s : -0.19) ( 14 H 2s : -0.19) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05269 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.42) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.42) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000117 a.u. -0.000297 Debye Y : -0.000006 a.u. -0.000016 Debye Z : -0.015349 a.u. -0.039014 Debye Total : 0.015350 a.u. 0.039015 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 1.675837265293 -1.454487914851 -0.038318416095 S -1.675880254692 1.454582461052 -0.038356619495 C 0.721836167986 0.012856884759 -0.061741882823 C -0.721854953299 -0.012715226102 -0.061738993794 C 1.559112794642 1.106199931736 -0.107133604984 C -1.559171300169 -1.106014810649 -0.107103952319 C 2.948070004330 0.791368901663 -0.100979599374 C -2.948182034491 -0.791495494177 -0.100953830490 C 3.158313880109 -0.562704204880 -0.056780831153 C -3.158252667973 0.562595494210 -0.056806024128 H 1.178263179599 2.125888266335 -0.142695323645 H -1.178243201488 -2.125694018046 -0.142668697592 H 3.746711700969 1.531567339822 -0.123493338127 H -3.746789506637 -1.531738553684 -0.123438443424 H 4.105770952105 -1.094410360317 -0.031652140311 H -4.105744327010 1.094308299198 -0.031688650397 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000069810488 0.001278713074 -0.001886803925 S -0.000040700961 -0.001255853706 -0.001885597917 C -0.005888603755 -0.000436554011 0.002222507276 C 0.005898727149 0.000444095829 0.002222526103 C -0.001745612056 -0.007998881256 -0.000766335956 C 0.001703357635 0.008106825128 -0.000763318225 C 0.004941204705 0.003901532348 -0.000604157045 C -0.005007114217 -0.003968798155 -0.000604103567 C -0.001908492207 0.001175868045 0.000724818515 C 0.002006601342 -0.001235785250 0.000720976428 H 0.000574321491 -0.002025834663 -0.000089902248 H -0.000577998450 0.002017503849 -0.000091501715 H -0.000622089616 -0.000630247495 -0.000006137505 H 0.000613940763 0.000622499521 -0.000006008863 H -0.001470957250 0.001194031139 0.000406269118 H 0.001453571024 -0.001189132635 0.000406524020 *** Time spent in gradient calculation: 6.77 sec *** * Info * Energy : -1104.3835199426 a.u. * Info * Gradient : 4.593181e-03 a.u. (RMS) * Info * 8.318936e-03 a.u. (Max) * Info * Time : 15.98 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: 629.4609431222 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 241006 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.378491038144 0.0000000000 0.13063809 0.00624558 0.00000000 2 -1104.384030494851 -0.0055394567 0.01947432 0.00099823 0.05842410 3 -1104.383967903768 0.0000625911 0.03101630 0.00160219 0.02399944 4 -1104.384087332282 -0.0001194285 0.00638266 0.00044468 0.01242273 5 -1104.384091541004 -0.0000042087 0.00334506 0.00023645 0.00416472 6 -1104.384093099378 -0.0000015584 0.00055354 0.00002205 0.00161593 7 -1104.384093129273 -0.0000000299 0.00032208 0.00001632 0.00036432 8 -1104.384093141934 -0.0000000127 0.00008163 0.00000446 0.00013372 9 -1104.384093142834 -0.0000000009 0.00001869 0.00000110 0.00004773 10 -1104.384093142879 -0.0000000000 0.00000855 0.00000038 0.00001429 11 -1104.384093142891 -0.0000000000 0.00000162 0.00000007 0.00000469 12 -1104.384093142891 0.0000000000 0.00000034 0.00000002 0.00000104 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 9.00 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3840931429 a.u. Electronic Energy : -1733.8450362651 a.u. Nuclear Repulsion Energy : 629.4609431222 a.u. ------------------------------------ Gradient Norm : 0.0000003449 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: -0.33876 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28250 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26146 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25440 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 5 C 1p0 : 0.21) ( 6 C 1p0 : 0.21) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.15) ( 8 C 1p0 : 0.20) ( 8 C 2p0 : 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20859 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05282 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00947 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.28) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03238 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.30) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.30) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.21) ( 5 C 2p-1: -0.21) ( 6 C 3s : 0.21) ( 6 C 2p-1: -0.21) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 3s : -0.64) ( 10 C 3s : 0.64) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03582 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.29) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.29) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.18) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.28) ( 12 H 2s : -0.28) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05225 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000005 a.u. 0.000012 Debye Y : -0.000001 a.u. -0.000004 Debye Z : -0.013949 a.u. -0.035454 Debye Total : 0.013949 a.u. 0.035454 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 1.674045237299 -1.449965451607 -0.046436463034 S -1.674034333789 1.449966927950 -0.046459870349 C 0.724553450281 0.023345993835 -0.059998100404 C -0.724579465677 -0.023371254561 -0.059997372333 C 1.559031762770 1.123618930204 -0.091086825046 C -1.559067454760 -1.123629583817 -0.091065764611 C 2.943598402000 0.788170751047 -0.094917954032 C -2.943619806816 -0.788134339311 -0.094901796521 C 3.161443747463 -0.565795930202 -0.075766625273 C -3.161457213446 0.565829727862 -0.075778488775 H 1.183151957890 2.147462018965 -0.111347640682 H -1.183217816042 -2.147492182422 -0.111325300127 H 3.746533036881 1.525760164150 -0.112725734740 H -3.746565841946 -1.525711704822 -0.112694474807 H 4.110123973024 -1.099375072847 -0.070489788019 H -4.110138662745 1.099429146502 -0.070509172323 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000269147824 0.000034338486 -0.000398444224 S -0.000267430913 -0.000033469014 -0.000398242753 C -0.001864104867 0.001133604233 0.001044987731 C 0.001856181699 -0.001138515828 0.001044467690 C -0.001056432974 -0.000933113307 -0.000693712446 C 0.001057252578 0.000935721837 -0.000692725030 C 0.000328322565 -0.000365847981 0.000261958875 C -0.000319504193 0.000374485803 0.000262439728 C 0.000786516847 0.000145276405 -0.000354058478 C -0.000785302224 -0.000151155737 -0.000354831851 H -0.000122321574 -0.000455314608 -0.000055652395 H 0.000123675651 0.000449615182 -0.000056481534 H -0.000334005171 -0.000276950892 0.000079323000 H 0.000334890906 0.000277063142 0.000079465853 H -0.000357212236 0.000135658269 0.000116538525 H 0.000350324475 -0.000131395765 0.000116612280 *** Time spent in gradient calculation: 6.63 sec *** * Info * Energy : -1104.3840931429 a.u. * Info * Gradient : 1.128890e-03 a.u. (RMS) * Info * 2.419079e-03 a.u. (Max) * Info * Time : 15.78 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: 629.2412676936 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 241034 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.381630844405 0.0000000000 0.07409096 0.00491378 0.00000000 2 -1104.384113057629 -0.0024822132 0.00888928 0.00048929 0.02708933 3 -1104.384085389215 0.0000276684 0.01724958 0.00116704 0.01324570 4 -1104.384125866329 -0.0000404771 0.00236858 0.00014066 0.00756770 5 -1104.384126426684 -0.0000005604 0.00127925 0.00007234 0.00167523 6 -1104.384126640319 -0.0000002136 0.00034740 0.00001413 0.00062567 7 -1104.384126655132 -0.0000000148 0.00011105 0.00000510 0.00020384 8 -1104.384126656666 -0.0000000015 0.00003526 0.00000191 0.00006708 9 -1104.384126656850 -0.0000000002 0.00000805 0.00000037 0.00002209 10 -1104.384126656860 -0.0000000000 0.00000124 0.00000005 0.00000648 11 -1104.384126656859 0.0000000000 0.00000068 0.00000003 0.00000089 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 8.85 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841266569 a.u. Electronic Energy : -1733.6253943505 a.u. Nuclear Repulsion Energy : 629.2412676936 a.u. ------------------------------------ Gradient Norm : 0.0000006840 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: -0.33905 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28221 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26154 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25447 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20848 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05289 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00938 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03248 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.31) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.31) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.22) ( 5 C 2p-1: -0.21) ( 6 C 3s : 0.22) ( 6 C 2p-1: -0.21) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 3s : -0.64) ( 10 C 3s : 0.64) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03556 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 1 S 3p-1: -0.15) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 2 S 3p-1: 0.15) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.28) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.18) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.27) ( 12 H 2s : -0.27) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05215 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000000 a.u. 0.000001 Debye Y : -0.000010 a.u. -0.000024 Debye Z : -0.007934 a.u. -0.020167 Debye Total : 0.007934 a.u. 0.020167 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 1.673959146679 -1.449345793446 -0.063798541302 S -1.674017656823 1.449374470761 -0.063829536349 C 0.725833321295 0.024949366186 -0.071617766133 C -0.725853602358 -0.024898366828 -0.071616095681 C 1.561042746703 1.126917051598 -0.086866054150 C -1.561051607578 -1.126872030947 -0.086840037252 C 2.944874106853 0.789249916407 -0.090718081754 C -2.944897345179 -0.789254621218 -0.090697537857 C 3.161549604573 -0.565227069753 -0.077220749461 C -3.161591268311 0.565217723290 -0.077227163132 H 1.187085046373 2.152178918820 -0.097849517505 H -1.187075641686 -2.152127525459 -0.097812972417 H 3.749213134971 1.526265963523 -0.101750497656 H -3.749216796378 -1.526292856106 -0.101710777111 H 4.110498041639 -1.099451731325 -0.073016297373 H -4.110550221283 1.099425109245 -0.073028185928 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000157698366 -0.000526696298 -0.000338323757 S -0.000157195527 0.000526807863 -0.000338703102 C -0.000525887833 0.000758538227 0.000409662182 C 0.000530917114 -0.000759917133 0.000409759754 C -0.000123898975 0.000150891623 0.000021112741 C 0.000124871981 -0.000141989625 0.000021886903 C -0.000095574829 -0.000449174604 -0.000264392527 C 0.000088679528 0.000445825921 -0.000264830032 C 0.000298186570 0.000258846446 0.000120942904 C -0.000296192820 -0.000262635617 0.000121006011 H -0.000105491064 -0.000008202670 -0.000036891343 H 0.000104910350 0.000008531855 -0.000037340411 H -0.000069695695 -0.000014735367 -0.000026793751 H 0.000069090660 0.000014283411 -0.000026712089 H -0.000038113562 -0.000068083408 0.000115018747 H 0.000037696189 0.000067716495 0.000115144574 *** Time spent in gradient calculation: 6.64 sec *** * Info * Energy : -1104.3841266569 a.u. * Info * Gradient : 4.956090e-04 a.u. (RMS) * Info * 1.013533e-03 a.u. (Max) * Info * Time : 15.65 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: 629.2504085625 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 241015 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383849608850 0.0000000000 0.06150818 0.00372786 0.00000000 2 -1104.384129256599 -0.0002796477 0.00491742 0.00025984 0.02045556 3 -1104.384130705211 -0.0000014486 0.00516510 0.00026668 0.00758722 4 -1104.384133736221 -0.0000030310 0.00237262 0.00017304 0.00343924 5 -1104.384134436690 -0.0000007005 0.00090265 0.00006457 0.00138594 6 -1104.384134529905 -0.0000000932 0.00039169 0.00001791 0.00052592 7 -1104.384134551740 -0.0000000218 0.00008139 0.00000444 0.00021711 8 -1104.384134552573 -0.0000000008 0.00002897 0.00000168 0.00005237 9 -1104.384134552677 -0.0000000001 0.00000772 0.00000032 0.00001360 10 -1104.384134552685 -0.0000000000 0.00000183 0.00000007 0.00000555 11 -1104.384134552685 0.0000000000 0.00000084 0.00000003 0.00000103 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 8.21 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841345527 a.u. Electronic Energy : -1733.6345431152 a.u. Nuclear Repulsion Energy : 629.2504085625 a.u. ------------------------------------ Gradient Norm : 0.0000008434 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: -0.33916 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28212 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26156 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25449 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20846 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05283 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00938 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03273 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.30) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.30) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.22) ( 5 C 2p-1: -0.22) ( 6 C 3s : 0.22) ( 6 C 2p-1: -0.22) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 2s : -0.15) ( 9 C 3s : -0.65) ( 10 C 3s : 0.65) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03568 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 2 S 3p-1: 0.15) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.28) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.18) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.28) ( 12 H 2s : -0.27) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05210 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000030 a.u. 0.000076 Debye Y : 0.000009 a.u. 0.000022 Debye Z : -0.001107 a.u. -0.002814 Debye Total : 0.001108 a.u. 0.002816 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 1.674136754422 -1.448637912936 -0.077198755611 S -1.674071661419 1.448597074697 -0.077217435892 C 0.726213304432 0.024695474631 -0.081730416988 C -0.726241540816 -0.024803657441 -0.081730029943 C 1.561545266596 1.127199216109 -0.084404091081 C -1.561597302670 -1.127287941074 -0.084391111028 C 2.945382213989 0.790117392679 -0.083778402979 C -2.945390876835 -0.790026337987 -0.083771141523 C 3.161554602380 -0.564744613146 -0.081448550627 C -3.161563838254 0.564836032466 -0.081459760871 H 1.188410098737 2.152855536369 -0.087482964478 H -1.188539324129 -2.152973098440 -0.087460178105 H 3.749991499038 1.527064883442 -0.085857312497 H -3.750045151791 -1.526922306976 -0.085839591161 H 4.110674644514 -1.098830128063 -0.080918406217 H -4.110657750512 1.098967947561 -0.080937044293 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000068720236 -0.000218196835 0.000116069507 S -0.000073459650 0.000212812687 0.000116146014 C -0.000118773088 0.000167868677 -0.000083786393 C 0.000104281305 -0.000173070424 -0.000083725967 C 0.000043306339 0.000141573558 0.000014269453 C -0.000033738536 -0.000173357831 0.000014345591 C -0.000049412027 -0.000123019547 0.000099720255 C 0.000079477348 0.000149915346 0.000099780809 C 0.000023663059 0.000092952344 -0.000135372386 C -0.000048760002 -0.000080382098 -0.000135548916 H 0.000005672013 0.000053433550 -0.000006087777 H -0.000003590078 -0.000055760584 -0.000006240319 H 0.000008665379 0.000028512965 0.000010374763 H -0.000005268476 -0.000026040199 0.000010497290 H 0.000023007147 -0.000050204795 -0.000015195667 H -0.000023782357 0.000052956646 -0.000015204717 *** Time spent in gradient calculation: 6.54 sec *** * Info * Energy : -1104.3841345527 a.u. * Info * Gradient : 1.613282e-04 a.u. (RMS) * Info * 2.565238e-04 a.u. (Max) * Info * Time : 14.90 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: 629.2775707694 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 241013 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384349676691 0.0000000000 0.00931734 0.00070058 0.00000000 2 -1104.384135213890 0.0002144628 0.00080378 0.00003596 0.00357031 3 -1104.384135207380 0.0000000065 0.00098323 0.00004470 0.00119320 4 -1104.384135326540 -0.0000001192 0.00035305 0.00002273 0.00057598 5 -1104.384135341579 -0.0000000150 0.00012467 0.00000849 0.00019930 6 -1104.384135343061 -0.0000000015 0.00007078 0.00000392 0.00008560 7 -1104.384135343778 -0.0000000007 0.00001694 0.00000078 0.00003891 8 -1104.384135343816 -0.0000000000 0.00000407 0.00000015 0.00000858 9 -1104.384135343818 -0.0000000000 0.00000120 0.00000006 0.00000223 10 -1104.384135343819 -0.0000000000 0.00000075 0.00000004 0.00000094 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 7.31 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841353438 a.u. Electronic Energy : -1733.6617061132 a.u. Nuclear Repulsion Energy : 629.2775707694 a.u. ------------------------------------ Gradient Norm : 0.0000007545 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: -0.33917 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28212 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26156 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25449 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20847 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05280 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00938 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03279 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.30) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.31) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.22) ( 5 C 2p-1: -0.22) ( 6 C 3s : 0.22) ( 6 C 2p-1: -0.22) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 3s : -0.65) ( 10 C 2s : 0.15) ( 10 C 3s : 0.65) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03573 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 1 S 3p-1: -0.15) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.28) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.18) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.28) ( 12 H 2s : -0.28) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05210 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000075 a.u. -0.000191 Debye Y : -0.000018 a.u. -0.000047 Debye Z : -0.000757 a.u. -0.001923 Debye Total : 0.000761 a.u. 0.001933 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 1.674060933158 -1.448333846934 -0.079878251625 S -1.674245499141 1.448461402616 -0.079912339718 C 0.726246904080 0.024682318994 -0.082459722577 C -0.726266433047 -0.024435753914 -0.082455780539 C 1.561521704351 1.127157126536 -0.084027644048 C -1.561505634590 -1.126942141338 -0.083989638741 C 2.945376656647 0.790268283422 -0.083512438184 C -2.945449586619 -0.790415395472 -0.083479769195 C 3.161527237544 -0.564651309506 -0.081461954079 C -3.161562319694 0.564509625789 -0.081465548976 H 1.188277561509 2.152734450478 -0.085993895029 H -1.188116246821 -2.152463392957 -0.085929436043 H 3.749999818276 1.527157673518 -0.084797540918 H -3.749989684925 -1.527400841259 -0.084741061542 H 4.110668227251 -1.098620785732 -0.080759445593 H -4.110744004911 1.098401083916 -0.080773870514 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000032439156 -0.000054564256 0.000009337947 S -0.000019937741 0.000071941945 0.000009315629 C -0.000034427286 0.000055186544 -0.000022621094 C 0.000062811848 -0.000043011007 -0.000022526610 C 0.000007689650 0.000057070438 0.000027915935 C -0.000028367924 0.000008501435 0.000028162921 C -0.000036073898 -0.000048385114 0.000003619286 C -0.000031796211 -0.000011888052 0.000003354114 C 0.000029418702 0.000010129247 -0.000006761915 C 0.000027075540 -0.000038055103 -0.000006729427 H 0.000011841452 0.000023093826 -0.000006582702 H -0.000017378677 -0.000017565978 -0.000006602214 H 0.000002283957 0.000008966245 -0.000003009373 H -0.000009531151 -0.000014963009 -0.000003002362 H 0.000009887742 -0.000021111196 -0.000001974376 H -0.000005953962 0.000014666821 -0.000001967963 *** Time spent in gradient calculation: 6.64 sec *** * Info * Energy : -1104.3841353438 a.u. * Info * Gradient : 4.824305e-05 a.u. (RMS) * Info * 7.938969e-05 a.u. (Max) * Info * Time : 14.12 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: 629.2996683051 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 241011 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384310430443 0.0000000000 0.00475190 0.00034768 0.00000000 2 -1104.384135179157 0.0001752513 0.00062246 0.00002705 0.00197730 3 -1104.384135118974 0.0000000602 0.00095652 0.00004281 0.00089107 4 -1104.384135239592 -0.0000001206 0.00021227 0.00001302 0.00046676 5 -1104.384135244512 -0.0000000049 0.00009855 0.00000655 0.00013314 6 -1104.384135245715 -0.0000000012 0.00003335 0.00000177 0.00005151 7 -1104.384135245835 -0.0000000001 0.00001567 0.00000078 0.00002081 8 -1104.384135245870 -0.0000000000 0.00000345 0.00000016 0.00000799 9 -1104.384135245871 -0.0000000000 0.00000089 0.00000004 0.00000208 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 6.66 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841352459 a.u. Electronic Energy : -1733.6838035510 a.u. Nuclear Repulsion Energy : 629.2996683051 a.u. ------------------------------------ Gradient Norm : 0.0000008908 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: -0.33918 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28212 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26156 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25449 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20847 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05278 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.33) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00939 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03282 a.u. ( 1 S 2p+1: 0.18) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.31) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.30) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.22) ( 5 C 2p-1: -0.21) ( 6 C 3s : 0.22) ( 6 C 2p-1: -0.22) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 2s : -0.15) ( 9 C 3s : -0.65) ( 10 C 3s : 0.64) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.21) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03575 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 2 S 3p-1: 0.15) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.29) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.23) ( 9 C 2s : -0.17) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.28) ( 12 H 2s : -0.27) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.21) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05211 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000247 a.u. 0.000627 Debye Y : 0.000031 a.u. 0.000080 Debye Z : -0.000557 a.u. -0.001415 Debye Total : 0.000610 a.u. 0.001550 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 1.674403313422 -1.448397777863 -0.081076884172 S -1.674004617269 1.448069647239 -0.081070777314 C 0.726240044138 0.024149610753 -0.082521825621 C -0.726275116092 -0.024801829207 -0.082526595401 C 1.561281169978 1.126745775735 -0.083642706715 C -1.561397169215 -1.127319749111 -0.083664994177 C 2.945355699792 0.790835049261 -0.083349735295 C -2.945209948226 -0.790338182048 -0.083375564651 C 3.161486570428 -0.564104362807 -0.081818642447 C -3.161529956012 0.564571530383 -0.081830949222 H 1.187473700368 2.152085736589 -0.084867936304 H -1.188006209211 -2.152820399346 -0.084899354662 H 3.749765401891 1.527935635580 -0.084183713203 H -3.749843162612 -1.527177587898 -0.084222315155 H 4.110770533167 -1.097753691254 -0.081283705163 H -4.110707169224 1.098426750529 -0.081295854206 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000018945691 -0.000016390580 -0.000021430632 S -0.000025434661 -0.000045132113 -0.000021501980 C -0.000042026591 -0.000031727598 0.000010127153 C -0.000037199717 -0.000009097356 0.000010095756 C 0.000027938011 -0.000126715422 0.000011044619 C 0.000039977618 -0.000074056002 0.000010769024 C 0.000117942130 0.000113078731 -0.000020093974 C 0.000094118472 0.000078428044 -0.000019857651 C -0.000101675834 0.000036714607 0.000024714684 C -0.000082798765 0.000052207310 0.000024788395 H 0.000018004153 -0.000010076324 -0.000002770159 H -0.000000125797 -0.000006204000 -0.000002786764 H 0.000010823210 0.000008551309 -0.000002883796 H 0.000011743372 0.000010677366 -0.000002854397 H -0.000009292260 0.000011184822 0.000001280499 H -0.000002986453 0.000008530875 0.000001300869 *** Time spent in gradient calculation: 6.53 sec *** * Info * Energy : -1104.3841352459 a.u. * Info * Gradient : 7.868705e-05 a.u. (RMS) * Info * 1.646235e-04 a.u. (Max) * Info * Time : 13.35 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: 629.3038111730 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 241010 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_scf.h5 * Info * Overlap matrix computed in 0.01 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 -1104.384167930486 0.0000000000 0.00340311 0.00023836 0.00000000 2 -1104.384135389677 0.0000325408 0.00042152 0.00002096 0.00133086 3 -1104.384135376603 0.0000000131 0.00057603 0.00002865 0.00059740 4 -1104.384135419331 -0.0000000427 0.00011531 0.00000553 0.00027795 5 -1104.384135420495 -0.0000000012 0.00007378 0.00000344 0.00009100 6 -1104.384135421247 -0.0000000008 0.00001914 0.00000110 0.00003671 7 -1104.384135421279 -0.0000000000 0.00001139 0.00000074 0.00001278 8 -1104.384135421296 -0.0000000000 0.00000249 0.00000012 0.00000559 9 -1104.384135421298 -0.0000000000 0.00000062 0.00000002 0.00000153 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 6.85 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841354213 a.u. Electronic Energy : -1733.6879465943 a.u. Nuclear Repulsion Energy : 629.3038111730 a.u. ------------------------------------ Gradient Norm : 0.0000006193 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: -0.33918 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28212 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26156 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25449 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20847 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05278 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.33) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.33) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00939 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03282 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.30) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.30) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.22) ( 5 C 2p-1: -0.22) ( 6 C 3s : 0.22) ( 6 C 2p-1: -0.22) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 2s : -0.15) ( 9 C 3s : -0.65) ( 10 C 2s : 0.15) ( 10 C 3s : 0.65) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.20) ( 16 H 2s : -0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03576 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.28) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.18) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.28) ( 12 H 2s : -0.28) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05211 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000019 a.u. -0.000048 Debye Y : 0.000012 a.u. 0.000031 Debye Z : -0.000363 a.u. -0.000921 Debye Total : 0.000363 a.u. 0.000923 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 1.674259137910 -1.448148309350 -0.081745231113 S -1.674244300597 1.448162794183 -0.081769594887 C 0.726242824219 0.024490221288 -0.082580206757 C -0.726272567414 -0.024501787421 -0.082580252662 C 1.561229309403 1.127111969228 -0.083303696492 C -1.561277878136 -1.127111689656 -0.083286130449 C 2.945181129594 0.790716479856 -0.083171063231 C -2.945226007425 -0.790704511792 -0.083159307349 C 3.161521772121 -0.564189003456 -0.082287312866 C -3.161510893893 0.564210744900 -0.082298496846 H 1.187521928078 2.152491451004 -0.084015101015 H -1.187585149415 -2.152496374589 -0.083980216538 H 3.749666974796 1.527720882872 -0.083678888102 H -3.749729857146 -1.527689812952 -0.083654966052 H 4.110794630014 -1.097861658657 -0.082046568273 H -4.110770842565 1.097905674402 -0.082067044980 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000002937245 0.000026518363 -0.000010601964 S 0.000001748481 -0.000018735505 -0.000010538277 C 0.000009675678 -0.000018653459 0.000008165401 C -0.000013810522 0.000021573504 0.000008143292 C -0.000011545856 -0.000015509435 0.000001537080 C 0.000007451355 0.000017748061 0.000001470195 C -0.000001805424 0.000004592540 -0.000009797359 C -0.000004701930 -0.000012418151 -0.000009728205 C 0.000000452363 -0.000013890414 0.000012734868 C 0.000010292734 0.000010031208 0.000012655427 H 0.000003923295 -0.000003834981 -0.000000899052 H -0.000004992650 0.000003856074 -0.000000888195 H -0.000002372967 -0.000004210707 -0.000000120563 H 0.000001884568 0.000003234839 -0.000000102554 H -0.000003075698 0.000002705018 -0.000001020547 H 0.000003935759 -0.000003012323 -0.000001028444 *** Time spent in gradient calculation: 6.83 sec *** * Info * Energy : -1104.3841354213 a.u. * Info * Gradient : 1.683497e-05 a.u. (RMS) * Info * 2.870980e-05 a.u. (Max) * Info * Time : 13.83 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: 629.2992238811 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 241009 points generated in 0.15 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384101021954 0.0000000000 0.00223189 0.00016795 0.00000000 2 -1104.384135418327 -0.0000343964 0.00017776 0.00000944 0.00074462 3 -1104.384135422292 -0.0000000040 0.00014526 0.00000691 0.00029330 4 -1104.384135424565 -0.0000000023 0.00006880 0.00000265 0.00011855 5 -1104.384135425167 -0.0000000006 0.00002648 0.00000136 0.00004244 6 -1104.384135425248 -0.0000000001 0.00001298 0.00000072 0.00001740 7 -1104.384135425269 -0.0000000000 0.00000425 0.00000022 0.00000657 8 -1104.384135425271 -0.0000000000 0.00000104 0.00000005 0.00000218 9 -1104.384135425271 0.0000000000 0.00000043 0.00000002 0.00000065 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 6.53 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841354253 a.u. Electronic Energy : -1733.6833593064 a.u. Nuclear Repulsion Energy : 629.2992238811 a.u. ------------------------------------ Gradient Norm : 0.0000004305 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: -0.33918 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28212 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26156 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25449 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20847 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05278 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.33) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00939 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03282 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.30) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.30) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.22) ( 5 C 2p-1: -0.22) ( 6 C 3s : 0.22) ( 6 C 2p-1: -0.22) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 2s : -0.15) ( 9 C 3s : -0.65) ( 10 C 2s : 0.15) ( 10 C 3s : 0.65) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03575 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.28) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.18) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.28) ( 12 H 2s : -0.28) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05211 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000009 a.u. 0.000023 Debye Y : -0.000021 a.u. -0.000054 Debye Z : -0.000164 a.u. -0.000417 Debye Total : 0.000166 a.u. 0.000421 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 1.674274431996 -1.448025912366 -0.082278728865 S -1.674409652044 1.448069830942 -0.082305290263 C 0.726251916685 0.024643083628 -0.082761936752 C -0.726267302213 -0.024522247275 -0.082758484204 C 1.561217333632 1.127303677315 -0.083112606176 C -1.561192368847 -1.127210554728 -0.083080759065 C 2.945168567214 0.790883643891 -0.083003314438 C -2.945174976327 -0.790914104760 -0.082973946469 C 3.161524306548 -0.564018783052 -0.082552867057 C -3.161610354180 0.563973953194 -0.082552728335 H 1.187494973644 2.152684614521 -0.083496309953 H -1.187403955263 -2.152566682924 -0.083442676739 H 3.749659535021 1.527891911886 -0.083248306002 H -3.749612991976 -1.527980720045 -0.083199277800 H 4.110804847692 -1.097692114070 -0.082422535356 H -4.110923858546 1.097588610569 -0.082430351174 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000003301418 0.000002035737 -0.000002783415 S -0.000000583555 -0.000009817722 -0.000002849931 C 0.000014565121 -0.000007137172 0.000001123538 C 0.000000365444 0.000005652857 0.000001142731 C 0.000000644375 0.000007767840 0.000001524376 C -0.000000187699 0.000007827525 0.000001579863 C -0.000006196905 -0.000002092666 -0.000002730858 C -0.000002600930 -0.000002672003 -0.000002816110 C -0.000000749469 -0.000005833056 0.000004502496 C -0.000000384586 0.000003836545 0.000004580223 H 0.000002047717 0.000001124973 -0.000000730759 H -0.000001890877 0.000000614937 -0.000000728966 H 0.000000118439 -0.000001274621 0.000000191040 H -0.000001367311 0.000001255401 0.000000176779 H -0.000000082878 -0.000001843888 -0.000001106546 H -0.000000395380 0.000000567562 -0.000001089504 *** Time spent in gradient calculation: 6.79 sec *** * Info * Energy : -1104.3841354253 a.u. * Info * Gradient : 6.786767e-06 a.u. (RMS) * Info * 1.625867e-05 a.u. (Max) * Info * Time : 13.51 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: 629.2958683506 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 241010 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.04 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.384120459418 0.0000000000 0.00170310 0.00009754 0.00000000 2 -1104.384135424962 -0.0000149655 0.00017430 0.00000824 0.00055203 3 -1104.384135419263 0.0000000057 0.00027712 0.00001897 0.00026697 4 -1104.384135429936 -0.0000000107 0.00006594 0.00000446 0.00014466 5 -1104.384135430446 -0.0000000005 0.00002566 0.00000137 0.00004017 6 -1104.384135430520 -0.0000000001 0.00001072 0.00000046 0.00001433 7 -1104.384135430533 -0.0000000000 0.00000428 0.00000019 0.00000650 8 -1104.384135430536 -0.0000000000 0.00000089 0.00000004 0.00000225 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.95 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841354305 a.u. Electronic Energy : -1733.6800037811 a.u. Nuclear Repulsion Energy : 629.2958683506 a.u. ------------------------------------ Gradient Norm : 0.0000008865 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: -0.33918 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28212 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26156 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25449 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20847 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05279 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00939 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03281 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.30) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.30) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.22) ( 5 C 2p-1: -0.22) ( 6 C 3s : 0.22) ( 6 C 2p-1: -0.22) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 2s : -0.15) ( 9 C 3s : -0.65) ( 10 C 2s : 0.15) ( 10 C 3s : 0.65) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.20) ( 16 H 2s : -0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03574 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.28) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.18) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.28) ( 12 H 2s : -0.28) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05211 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000023 a.u. -0.000059 Debye Y : 0.000026 a.u. 0.000067 Debye Z : -0.000002 a.u. -0.000005 Debye Total : 0.000035 a.u. 0.000089 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 1.674569505520 -1.447837380245 -0.082584861738 S -1.674489664975 1.447834594791 -0.082608430180 C 0.726235075351 0.024671597061 -0.082862426001 C -0.726270950280 -0.024746077840 -0.082863719241 C 1.561024309730 1.127470793530 -0.082984688257 C -1.561102354549 -1.127517871448 -0.082972931834 C 2.945047136414 0.791310718767 -0.082884500536 C -2.945103229873 -0.791272990117 -0.082880616742 C 3.161669895214 -0.563542887791 -0.082735827996 C -3.161622359648 0.563599118787 -0.082750844016 H 1.187090746572 2.152777972294 -0.083147483177 H -1.187222538438 -2.152845283914 -0.083120932969 H 3.749399620672 1.528475516782 -0.082955486504 H -3.749505183947 -1.528384341353 -0.082943626249 H 4.111050635284 -1.097047387799 -0.082646008513 H -4.110970445689 1.097160495879 -0.082670653141 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000000560856 -0.000006040088 0.000005079735 S 0.000006371543 0.000018698888 0.000005077346 C -0.000009274862 0.000011776219 -0.000003882079 C -0.000003886781 -0.000007709362 -0.000003871841 C 0.000004605094 0.000007309521 -0.000000831114 C -0.000008924222 -0.000014478091 -0.000000827504 C -0.000002064673 -0.000009260758 0.000005131364 C 0.000000544023 0.000004257462 0.000005130596 C 0.000008842369 0.000002626305 -0.000006350628 C 0.000002808999 -0.000005250913 -0.000006340810 H -0.000002196324 0.000001364269 0.000000265145 H 0.000001041419 -0.000002584024 0.000000264364 H 0.000002498664 -0.000000378692 0.000000693645 H -0.000002298706 -0.000000689582 0.000000687593 H 0.000002614556 -0.000003947209 -0.000000116052 H -0.000001245500 0.000004292713 -0.000000120142 *** Time spent in gradient calculation: 6.81 sec *** * Info * Energy : -1104.3841354305 a.u. * Info * Gradient : 1.001715e-05 a.u. (RMS) * Info * 2.039668e-05 a.u. (Max) * Info * Time : 12.90 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: 629.2955523356 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 241007 points generated in 0.16 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.384160716444 0.0000000000 0.00192137 0.00009484 0.00000000 2 -1104.384135433754 0.0000252827 0.00025344 0.00001785 0.00058323 3 -1104.384135402770 0.0000000310 0.00053280 0.00004163 0.00039607 4 -1104.384135443786 -0.0000000410 0.00005616 0.00000260 0.00024061 5 -1104.384135444097 -0.0000000003 0.00002799 0.00000123 0.00003331 6 -1104.384135444194 -0.0000000001 0.00000684 0.00000030 0.00001305 7 -1104.384135444200 -0.0000000000 0.00000280 0.00000013 0.00000476 8 -1104.384135444200 0.0000000000 0.00000056 0.00000003 0.00000142 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.62 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841354442 a.u. Electronic Energy : -1733.6796877798 a.u. Nuclear Repulsion Energy : 629.2955523356 a.u. ------------------------------------ Gradient Norm : 0.0000005578 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: -0.33918 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28212 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26156 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25449 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20847 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05279 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00939 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03281 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.30) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.30) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.22) ( 5 C 2p-1: -0.22) ( 6 C 3s : 0.22) ( 6 C 2p-1: -0.22) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 2s : -0.15) ( 9 C 3s : -0.65) ( 10 C 2s : 0.15) ( 10 C 3s : 0.65) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03574 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.28) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.18) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.28) ( 12 H 2s : -0.28) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05211 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000005 a.u. 0.000013 Debye Y : 0.000007 a.u. 0.000017 Debye Z : 0.000089 a.u. 0.000226 Debye Total : 0.000089 a.u. 0.000227 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 1.674883152677 -1.447452615320 -0.082702995650 S -1.674864746463 1.447447407589 -0.082724861436 C 0.726225369597 0.024866121179 -0.082865131613 C -0.726253188830 -0.024902126047 -0.082864749615 C 1.560760117584 1.127853628180 -0.082919451040 C -1.560801521022 -1.127879900023 -0.082902287044 C 2.944865332607 0.792022434742 -0.082860120468 C -2.944890510623 -0.791982403700 -0.082848084509 C 3.161769093369 -0.562782407875 -0.082863165594 C -3.161777507754 0.562825756697 -0.082872707169 H 1.186552991753 2.153060099050 -0.082955251781 H -1.186625380468 -2.153098383320 -0.082922498402 H 3.749054952564 1.529363878231 -0.082873018581 H -3.749101606209 -1.529300042613 -0.082849806752 H 4.111267815765 -1.096074326177 -0.082779644006 H -4.111263864783 1.096140088907 -0.082798198387 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000003526895 -0.000021754539 0.000009527387 S 0.000003275130 0.000021987723 0.000009607674 C -0.000015173601 0.000017967681 -0.000004695546 C 0.000008733899 -0.000018514638 -0.000004714044 C 0.000008014097 0.000005513212 -0.000004586261 C -0.000006012247 -0.000015875698 -0.000004620128 C 0.000006258104 -0.000005547928 0.000010158794 C 0.000002337095 0.000012575679 0.000010260888 C 0.000000669411 0.000011422281 -0.000014721279 C -0.000005815929 -0.000008015074 -0.000014809299 H -0.000004557395 -0.000000474423 0.000001871486 H 0.000005065826 -0.000000664751 0.000001864090 H 0.000002591589 -0.000000200304 0.000000861679 H -0.000001663759 0.000000672359 0.000000869513 H 0.000000893862 -0.000003694572 0.000001574788 H -0.000001087334 0.000004598492 0.000001548471 *** Time spent in gradient calculation: 6.90 sec *** * Info * Energy : -1104.3841354442 a.u. * Info * Gradient : 1.544917e-05 a.u. (RMS) * Info * 2.421763e-05 a.u. (Max) * Info * Time : 12.70 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: 629.2953217984 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 241007 points generated in 0.15 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.03 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.384306428054 0.0000000000 0.01186140 0.00059330 0.00000000 2 -1104.384135095701 0.0001713324 0.00155646 0.00011167 0.00352284 3 -1104.384133856988 0.0000012387 0.00334068 0.00026166 0.00242473 4 -1104.384135471571 -0.0000016146 0.00031993 0.00001448 0.00149472 5 -1104.384135481284 -0.0000000097 0.00016921 0.00000819 0.00017701 6 -1104.384135484828 -0.0000000035 0.00003464 0.00000146 0.00007019 7 -1104.384135484977 -0.0000000001 0.00001040 0.00000048 0.00002231 8 -1104.384135484993 -0.0000000000 0.00000302 0.00000017 0.00000585 9 -1104.384135484994 -0.0000000000 0.00000065 0.00000002 0.00000142 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.87 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841354850 a.u. Electronic Energy : -1733.6794572834 a.u. Nuclear Repulsion Energy : 629.2953217984 a.u. ------------------------------------ Gradient Norm : 0.0000006498 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: -0.33917 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28212 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26156 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25449 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20847 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05279 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00939 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03279 a.u. ( 1 S 2p+1: 0.18) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.31) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.30) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.22) ( 5 C 2p-1: -0.22) ( 6 C 3s : 0.22) ( 6 C 2p-1: -0.22) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 2s : -0.15) ( 9 C 3s : -0.65) ( 10 C 3s : 0.65) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.21) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03573 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.29) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.23) ( 9 C 2s : -0.18) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.28) ( 12 H 2s : -0.28) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05211 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000083 a.u. 0.000211 Debye Y : -0.000028 a.u. -0.000070 Debye Z : 0.000296 a.u. 0.000752 Debye Total : 0.000308 a.u. 0.000784 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 1.677098897376 -1.444876117112 -0.082704590773 S -1.677193459369 1.444845992038 -0.082724929477 C 0.726168006065 0.026024514544 -0.082801054423 C -0.726178911880 -0.026012714942 -0.082797868484 C 1.558982044702 1.130292844490 -0.082894229978 C -1.558946957614 -1.130305958764 -0.082867561269 C 2.943633397925 0.796689535614 -0.082878988708 C -2.943579472030 -0.796616619437 -0.082852697706 C 3.162563210918 -0.557777441219 -0.083059883496 C -3.162697571839 0.557817474071 -0.083056706542 H 1.183041514806 2.154859946313 -0.082756694995 H -1.183010499477 -2.154875413352 -0.082713517737 H 3.746685968956 1.535263711592 -0.082898982358 H -3.746603323899 -1.535218026402 -0.082856287350 H 4.112883336787 -1.089592048347 -0.082836017350 H -4.113044768616 1.089588971386 -0.082838299193 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000013724276 -0.000062252515 0.000019271649 S -0.000004862450 0.000031506171 0.000019164441 C -0.000041489564 0.000034457053 -0.000002726839 C 0.000044981269 -0.000048245148 -0.000002723302 C 0.000017092524 -0.000011161611 -0.000019843597 C 0.000002820323 -0.000017711285 -0.000019790599 C 0.000036890735 0.000010331786 0.000027503585 C 0.000006744843 0.000034385334 0.000027451412 C -0.000024265057 0.000036992067 -0.000040482904 C -0.000028835710 -0.000015655566 -0.000040384890 H -0.000012160516 -0.000008276791 0.000007911140 H 0.000017222749 0.000006936521 0.000007884017 H 0.000003249442 -0.000000767357 -0.000000527586 H 0.000000919658 0.000006101492 -0.000000550268 H -0.000005200994 -0.000000964380 0.000008921225 H 0.000000634425 0.000004337452 0.000008934039 *** Time spent in gradient calculation: 6.78 sec *** * Info * Energy : -1104.3841354850 a.u. * Info * Gradient : 4.036424e-05 a.u. (RMS) * Info * 6.659676e-05 a.u. (Max) * Info * Time : 12.83 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: 629.2953217984 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 241007 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384135484994 0.0000000000 0.00000065 0.00000002 0.00000000 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 1 iterations. Time: 0.73 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841354850 a.u. Electronic Energy : -1733.6794572834 a.u. Nuclear Repulsion Energy : 629.2953217984 a.u. ------------------------------------ Gradient Norm : 0.0000006498 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: -0.33917 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28212 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26156 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25449 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20847 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05279 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00939 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.41) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.41) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03279 a.u. ( 1 S 2p+1: 0.18) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.31) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.30) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.22) ( 5 C 2p-1: -0.22) ( 6 C 3s : 0.22) ( 6 C 2p-1: -0.22) ( 7 C 3s : 0.31) ( 8 C 3s : -0.31) ( 9 C 2s : -0.15) ( 9 C 3s : -0.65) ( 10 C 3s : 0.65) ( 11 H 2s : 0.49) ( 12 H 2s : -0.49) ( 15 H 2s : 0.21) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03573 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.29) ( 6 C 3s : 0.21) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.23) ( 9 C 2s : -0.18) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.28) ( 12 H 2s : -0.28) ( 13 H 2s : -0.18) ( 14 H 2s : -0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05211 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.28) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.35) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000083 a.u. 0.000211 Debye Y : -0.000028 a.u. -0.000070 Debye Z : 0.000296 a.u. 0.000752 Debye Total : 0.000308 a.u. 0.000784 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 1.677098897376 -1.444876117112 -0.082704590773 S -1.677193459369 1.444845992038 -0.082724929477 C 0.726168006065 0.026024514544 -0.082801054423 C -0.726178911880 -0.026012714942 -0.082797868484 C 1.558982044702 1.130292844490 -0.082894229978 C -1.558946957614 -1.130305958764 -0.082867561269 C 2.943633397925 0.796689535614 -0.082878988708 C -2.943579472030 -0.796616619437 -0.082852697706 C 3.162563210918 -0.557777441219 -0.083059883496 C -3.162697571839 0.557817474071 -0.083056706542 H 1.183041514806 2.154859946313 -0.082756694995 H -1.183010499477 -2.154875413352 -0.082713517737 H 3.746685968956 1.535263711592 -0.082898982358 H -3.746603323899 -1.535218026402 -0.082856287350 H 4.112883336787 -1.089592048347 -0.082836017350 H -4.113044768616 1.089588971386 -0.082838299193 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000013724276 -0.000062252506 0.000019271649 S -0.000004862450 0.000031506171 0.000019164441 C -0.000041489564 0.000034457053 -0.000002726839 C 0.000044981269 -0.000048245148 -0.000002723302 C 0.000017092524 -0.000011161611 -0.000019843597 C 0.000002820323 -0.000017711285 -0.000019790599 C 0.000036890735 0.000010331786 0.000027503585 C 0.000006744843 0.000034385334 0.000027451412 C -0.000024265058 0.000036992067 -0.000040482904 C -0.000028835710 -0.000015655567 -0.000040384890 H -0.000012160516 -0.000008276791 0.000007911140 H 0.000017222749 0.000006936521 0.000007884017 H 0.000003249442 -0.000000767357 -0.000000527586 H 0.000000919658 0.000006101492 -0.000000550268 H -0.000005200994 -0.000000964380 0.000008921225 H 0.000000634425 0.000004337452 0.000008934039 *** Time spent in gradient calculation: 6.76 sec *** * Info * Energy : -1104.3841354850 a.u. * Info * Gradient : 4.036424e-05 a.u. (RMS) * Info * 6.659675e-05 a.u. (Max) * Info * Time : 7.66 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: 629.4179259623 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 241100 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.374379104332 0.0000000000 0.44099828 0.03253085 0.00000000 2 -1104.383578520182 -0.0091994158 0.03870930 0.00213881 0.15045483 3 -1104.383697918150 -0.0001193980 0.03708178 0.00167834 0.06760599 4 -1104.383841030012 -0.0001431119 0.01871568 0.00135474 0.02810583 5 -1104.383885326069 -0.0000442961 0.00574166 0.00039629 0.00995288 6 -1104.383888869798 -0.0000035437 0.00282383 0.00013187 0.00349703 7 -1104.383889969046 -0.0000010992 0.00056439 0.00002386 0.00145916 8 -1104.383890014569 -0.0000000455 0.00004727 0.00000231 0.00035566 9 -1104.383890014896 -0.0000000003 0.00002022 0.00000077 0.00004423 10 -1104.383890014927 -0.0000000000 0.00001388 0.00000058 0.00001419 11 -1104.383890014955 -0.0000000000 0.00000150 0.00000005 0.00000619 12 -1104.383890014955 0.0000000000 0.00000098 0.00000004 0.00000122 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.40 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3838900150 a.u. Electronic Energy : -1733.8018159772 a.u. Nuclear Repulsion Energy : 629.4179259623 a.u. ------------------------------------ Gradient Norm : 0.0000009843 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: -0.33928 a.u. ( 1 S 1p-1: -0.16) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.32) ( 2 S 1p-1: 0.16) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28177 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26147 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25451 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20868 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05266 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00907 a.u. ( 1 S 3p0 : 0.31) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.26) ( 4 C 1p0 : 0.21) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.40) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.41) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.41) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03239 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.31) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.32) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.35) ( 5 C 3s : -0.21) ( 5 C 2p-1: -0.21) ( 6 C 3s : 0.21) ( 6 C 2p-1: -0.20) ( 7 C 3s : 0.31) ( 8 C 3s : -0.30) ( 9 C 3s : -0.63) ( 10 C 3s : 0.64) ( 11 H 2s : 0.48) ( 12 H 2s : -0.47) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03576 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 3 C 2s : 0.17) ( 3 C 3s : 0.63) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.23) ( 5 C 3s : 0.19) ( 5 C 2p+1: 0.25) ( 5 C 2p-1: 0.28) ( 6 C 3s : 0.19) ( 6 C 2p+1: -0.25) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.22) ( 8 C 2p+1: -0.22) ( 9 C 2s : -0.17) ( 9 C 3s : -0.62) ( 9 C 1p+1: 0.16) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.27) ( 12 H 2s : -0.27) ( 13 H 2s : -0.17) ( 14 H 2s : -0.17) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05222 a.u. ( 3 C 2p0 : -0.16) ( 4 C 2p0 : -0.16) ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.42) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.42) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000203 a.u. -0.000517 Debye Y : 0.000043 a.u. 0.000109 Debye Z : 0.025959 a.u. 0.065981 Debye Total : 0.025960 a.u. 0.065984 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 1.674069232647 -1.441383686441 -0.003611749828 S -1.674059302109 1.441546684778 -0.003623276384 C 0.726188663803 0.025783531374 -0.132638615965 C -0.726237268682 -0.025621032008 -0.132632487488 C 1.559393483467 1.129605792454 -0.149980444033 C -1.559506057969 -1.129416946200 -0.149947901894 C 2.943019533138 0.796470883855 -0.093970697747 C -2.943222690730 -0.796669126669 -0.093948687253 C 3.160478563609 -0.556010443361 -0.016107094988 C -3.160304428507 0.555879069157 -0.016113637114 H 1.184709151430 2.153226624161 -0.203745959659 H -1.184724963074 -2.152998993313 -0.203700729238 H 3.746515416430 1.534468269290 -0.105438407683 H -3.746720338806 -1.534675918541 -0.105399087897 H 4.109644314429 -1.086651907329 0.042662513637 H -4.109444842687 1.086553608895 0.042656002466 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000147513928 0.000129721557 0.001732739922 S 0.000192202850 -0.000064100288 0.001735359926 C -0.000025719545 -0.000116893118 -0.003411035007 C 0.000035815872 0.000152398036 -0.003410126654 C -0.000063802079 0.000122458712 0.001812504250 C 0.000013967326 -0.000026995277 0.001818797270 C -0.000061642617 -0.000124969418 -0.000576886565 C -0.000062720519 0.000003151446 -0.000579024059 C 0.000116568980 0.000026686633 -0.000434272202 C 0.000018021643 -0.000083592759 -0.000441915507 H -0.000004636839 0.000020371329 0.000507367741 H -0.000008516766 -0.000014203979 0.000508011010 H -0.000015336953 -0.000005463920 0.000134629745 H 0.000002897402 -0.000008333903 0.000134167139 H -0.000018298502 -0.000008081264 0.000231454829 H 0.000028696792 -0.000002191419 0.000230640242 *** Time spent in gradient calculation: 6.67 sec *** * Info * Energy : -1104.3838900150 a.u. * Info * Gradient : 1.536376e-03 a.u. (RMS) * Info * 3.413718e-03 a.u. (Max) * Info * Time : 14.23 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: 629.3661914889 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 241057 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.378414857367 0.0000000000 0.32365780 0.02609004 0.00000000 2 -1104.383725734034 -0.0053108767 0.02810175 0.00154740 0.11123698 3 -1104.383823022986 -0.0000972890 0.02268433 0.00112452 0.04935931 4 -1104.383879260829 -0.0000562378 0.01032936 0.00065144 0.01948123 5 -1104.383891741081 -0.0000124803 0.00476004 0.00035740 0.00654603 6 -1104.383894237400 -0.0000024963 0.00226531 0.00013400 0.00280983 7 -1104.383894935595 -0.0000006982 0.00053448 0.00002746 0.00118870 8 -1104.383894976672 -0.0000000411 0.00013303 0.00000678 0.00035423 9 -1104.383894978669 -0.0000000020 0.00005661 0.00000304 0.00006709 10 -1104.383894979090 -0.0000000004 0.00000573 0.00000026 0.00002678 11 -1104.383894979096 -0.0000000000 0.00000274 0.00000017 0.00000415 12 -1104.383894979096 0.0000000000 0.00000059 0.00000004 0.00000149 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.57 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3838949791 a.u. Electronic Energy : -1733.7500864680 a.u. Nuclear Repulsion Energy : 629.3661914889 a.u. ------------------------------------ Gradient Norm : 0.0000005920 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: -0.33949 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.18) ( 4 C 1p-1: -0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28107 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.18) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.18) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26123 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25470 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20915 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05224 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.23) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.27) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00846 a.u. ( 1 S 3p0 : 0.31) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.39) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.39) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.40) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.40) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03221 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.29) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.35) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.35) ( 4 C 3s : -0.34) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.19) ( 5 C 2p-1: -0.18) ( 6 C 3s : 0.19) ( 6 C 2p-1: -0.19) ( 7 C 3s : 0.30) ( 8 C 3s : -0.30) ( 9 C 3s : -0.63) ( 10 C 3s : 0.62) ( 11 H 2s : 0.45) ( 12 H 2s : -0.46) ( 15 H 2s : 0.19) ( 16 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03534 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.65) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.66) ( 3 C 2s : 0.16) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.20) ( 4 C 2s : 0.16) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.20) ( 5 C 3s : 0.16) ( 5 C 2p+1: 0.25) ( 5 C 2p-1: 0.27) ( 6 C 3s : 0.15) ( 6 C 2p+1: -0.25) ( 6 C 2p-1: -0.27) ( 7 C 2p+1: 0.20) ( 7 C 2p0 : 0.17) ( 8 C 2p+1: -0.20) ( 8 C 2p0 : 0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.15) ( 9 C 2p+1: 0.18) ( 10 C 2s : -0.17) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.16) ( 10 C 2p+1: -0.18) ( 11 H 2s : -0.26) ( 12 H 2s : -0.25) ( 13 H 2s : -0.17) ( 14 H 2s : -0.17) ( 15 H 2s : 0.19) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05309 a.u. ( 1 S 3p+1: 0.20) ( 2 S 3p+1: -0.20) ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.41) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.41) ( 7 C 1p0 : -0.30) ( 7 C 2p0 : -0.48) ( 8 C 1p0 : -0.30) ( 8 C 2p0 : -0.48) ( 9 C 3s : -0.18) ( 9 C 1p0 : 0.18) ( 9 C 2p0 : 0.32) ( 10 C 3s : -0.18) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.32) Ground State Dipole Moment ---------------------------- X : 0.000268 a.u. 0.000682 Debye Y : -0.000007 a.u. -0.000017 Debye Z : 0.010127 a.u. 0.025739 Debye Total : 0.010130 a.u. 0.025748 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 1.672700742507 -1.436360713929 0.065856948885 S -1.672502350887 1.436086050630 0.065807974300 C 0.726418672271 0.023792461137 -0.135298492703 C -0.726435724982 -0.024268296337 -0.135312905420 C 1.561141535593 1.124923926259 -0.196922049968 C -1.561163527782 -1.125373267806 -0.196928632349 C 2.943861486268 0.795938316188 -0.105448074050 C -2.943670833176 -0.795504945471 -0.105408195145 C 3.159234970763 -0.551700896394 0.036280079873 C -3.159398431186 0.552078414192 0.036285515486 H 1.187919642790 2.144392677533 -0.308664303235 H -1.188248564531 -2.144965614258 -0.308643841696 H 3.747855533812 1.532498071166 -0.144118857430 H -3.747796083669 -1.531904776008 -0.144061072996 H 4.107559655684 -1.079497083782 0.126114229979 H -4.107677527080 1.079976502010 0.126101475149 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000029929727 0.000139644048 0.000880311699 S -0.000086596425 -0.000215378462 0.000874837813 C -0.000301658639 -0.000781025793 -0.002707739165 C 0.000248324646 0.000733453108 -0.002711263525 C 0.000048812637 -0.000162865675 0.001322127718 C 0.000022894905 -0.000017317142 0.001299905027 C 0.000160621029 0.000073159307 -0.000116987587 C 0.000044454834 0.000117855562 -0.000105072595 C 0.000016799941 0.000182635464 0.000139975512 C -0.000210604851 -0.000094780298 0.000155755018 H 0.000081010953 0.000028730898 0.000286524840 H -0.000061907189 -0.000042454614 0.000283976253 H 0.000009265950 0.000008211610 -0.000004957443 H 0.000012274504 0.000012057190 -0.000003942745 H -0.000033184655 0.000023332435 0.000200387702 H 0.000019587730 -0.000005193976 0.000203011570 *** Time spent in gradient calculation: 6.66 sec *** * Info * Energy : -1104.3838949791 a.u. * Info * Gradient : 1.159950e-03 a.u. (RMS) * Info * 2.834228e-03 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: 629.4230539519 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 241057 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383034571931 0.0000000000 0.17672406 0.01470354 0.00000000 2 -1104.383846558750 -0.0008119868 0.01423435 0.00082562 0.06012435 3 -1104.383878752360 -0.0000321936 0.00976450 0.00061887 0.02501345 4 -1104.383890099205 -0.0000113468 0.00314928 0.00010657 0.00949499 5 -1104.383890906407 -0.0000008072 0.00206775 0.00012018 0.00233115 6 -1104.383891391869 -0.0000004855 0.00097057 0.00007047 0.00120896 7 -1104.383891518117 -0.0000001262 0.00023844 0.00001099 0.00048428 8 -1104.383891525594 -0.0000000075 0.00003788 0.00000138 0.00013101 9 -1104.383891525652 -0.0000000001 0.00003263 0.00000177 0.00003214 10 -1104.383891525808 -0.0000000002 0.00000438 0.00000021 0.00001608 11 -1104.383891525810 -0.0000000000 0.00000231 0.00000009 0.00000282 12 -1104.383891525810 0.0000000000 0.00000038 0.00000002 0.00000104 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.87 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3838915258 a.u. Electronic Energy : -1733.8069454777 a.u. Nuclear Repulsion Energy : 629.4230539519 a.u. ------------------------------------ Gradient Norm : 0.0000003779 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: -0.33982 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28042 a.u. ( 3 C 1p0 : -0.26) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.26) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26106 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25488 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20947 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05189 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.27) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.27) ( 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: 0.00802 a.u. ( 1 S 3p0 : 0.31) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.26) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : -0.26) ( 8 C 2p0 : -0.38) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03199 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.30) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.37) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.35) ( 4 C 3s : -0.37) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.35) ( 5 C 3s : -0.18) ( 5 C 2p-1: -0.17) ( 6 C 3s : 0.18) ( 6 C 2p-1: -0.17) ( 7 C 3s : 0.29) ( 8 C 3s : -0.29) ( 9 C 3s : -0.61) ( 10 C 3s : 0.62) ( 11 H 2s : 0.44) ( 12 H 2s : -0.43) ( 15 H 2s : 0.18) ( 16 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03504 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.64) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.64) ( 3 C 2s : 0.16) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.19) ( 4 C 2s : 0.16) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.18) ( 5 C 2p+1: 0.25) ( 5 C 2p-1: 0.26) ( 5 C 2p0 : -0.15) ( 6 C 2p+1: -0.25) ( 6 C 2p-1: -0.26) ( 6 C 2p0 : -0.16) ( 7 C 2p+1: 0.19) ( 7 C 2p0 : 0.20) ( 8 C 2p+1: -0.19) ( 8 C 2p0 : 0.20) ( 9 C 2s : -0.17) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.15) ( 9 C 2p+1: 0.18) ( 10 C 2s : -0.16) ( 10 C 3s : -0.59) ( 10 C 1p+1: -0.15) ( 10 C 2p+1: -0.18) ( 11 H 2s : -0.24) ( 12 H 2s : -0.25) ( 13 H 2s : -0.16) ( 14 H 2s : -0.16) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05355 a.u. ( 1 S 3p+1: 0.24) ( 2 S 3p+1: -0.24) ( 3 C 2p-1: -0.15) ( 4 C 2p-1: 0.15) ( 5 C 1p0 : 0.26) ( 5 C 2p0 : 0.40) ( 6 C 1p0 : 0.26) ( 6 C 2p0 : 0.40) ( 7 C 1p0 : -0.29) ( 7 C 2p0 : -0.47) ( 8 C 1p0 : -0.29) ( 8 C 2p0 : -0.47) ( 9 C 3s : -0.22) ( 9 C 1p0 : 0.17) ( 9 C 2p0 : 0.31) ( 10 C 3s : -0.22) ( 10 C 1p0 : 0.17) ( 10 C 2p0 : 0.31) Ground State Dipole Moment ---------------------------- X : -0.000244 a.u. -0.000620 Debye Y : -0.000029 a.u. -0.000075 Debye Z : 0.000610 a.u. 0.001550 Debye Total : 0.000657 a.u. 0.001671 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 1.670154090965 -1.431333950209 0.109979784965 S -1.670583208570 1.431693152854 0.110012470299 C 0.726502043356 0.024373494432 -0.131790819725 C -0.726517626219 -0.023686185120 -0.131753565935 C 1.561434046897 1.123603031359 -0.218262123921 C -1.561380585013 -1.122995418777 -0.218187314468 C 2.943256941479 0.794479760694 -0.114474517799 C -2.943467125420 -0.794962674661 -0.114468749330 C 3.157620756086 -0.549565299302 0.060268658175 C -3.157611743851 0.549119773718 0.060245366330 H 1.189227325080 2.139845685304 -0.359348388336 H -1.188756811016 -2.139073277996 -0.359274136992 H 3.748309741046 1.528725438073 -0.170912694802 H -3.748301215794 -1.529470520165 -0.170907889930 H 4.105498389835 -1.075954266753 0.162593173521 H -4.105587672881 1.075308025841 0.162581491762 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000075312294 0.000056326451 0.000944713694 S -0.000021399484 0.000006497317 0.000952951535 C 0.000019757679 -0.000810478099 -0.002791670806 C 0.000061298918 0.000859602029 -0.002784940223 C -0.000063395667 0.000329742707 0.001291074358 C -0.000011019745 -0.000126833845 0.001320825695 C -0.000198621571 -0.000157477510 0.000045314281 C -0.000019940864 -0.000040492745 0.000031573712 C 0.000119124458 0.000056290783 0.000159990371 C 0.000069539416 -0.000148509996 0.000137607359 H 0.000053490755 0.000093996171 0.000228470575 H -0.000073054497 -0.000076134110 0.000232247904 H -0.000036161313 -0.000006590555 -0.000030327093 H 0.000011091799 -0.000014840998 -0.000032058447 H -0.000027755879 -0.000030848190 0.000149018492 H 0.000041709087 0.000009695801 0.000145679362 *** Time spent in gradient calculation: 7.00 sec *** * Info * Energy : -1104.3838915258 a.u. * Info * Gradient : 1.189468e-03 a.u. (RMS) * Info * 2.915230e-03 a.u. (Max) * Info * Time : 15.03 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: 629.3699506564 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 241085 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383534712036 0.0000000000 0.20173208 0.01408876 0.00000000 2 -1104.384002242840 -0.0004675308 0.01530779 0.00089827 0.06627965 3 -1104.384033999177 -0.0000317563 0.01248411 0.00063525 0.02515389 4 -1104.384046835597 -0.0000128364 0.00785160 0.00056547 0.01039058 5 -1104.384054972148 -0.0000081366 0.00219231 0.00014704 0.00413677 6 -1104.384055509862 -0.0000005377 0.00102912 0.00004308 0.00150348 7 -1104.384055652261 -0.0000001424 0.00020844 0.00000808 0.00054684 8 -1104.384055658408 -0.0000000061 0.00003770 0.00000166 0.00015259 9 -1104.384055658497 -0.0000000001 0.00003116 0.00000122 0.00003399 10 -1104.384055658635 -0.0000000001 0.00000369 0.00000013 0.00001408 11 -1104.384055658635 0.0000000000 0.00000205 0.00000010 0.00000250 12 -1104.384055658637 -0.0000000000 0.00000043 0.00000002 0.00000108 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.83 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3840556586 a.u. Electronic Energy : -1733.7540063151 a.u. Nuclear Repulsion Energy : 629.3699506564 a.u. ------------------------------------ Gradient Norm : 0.0000004322 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: -0.34020 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27967 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26082 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) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25516 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 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: -0.20987 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05142 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00761 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.26) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : -0.26) ( 8 C 2p0 : -0.38) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03203 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.30) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.40) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.41) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.18) ( 5 C 2p-1: -0.15) ( 6 C 3s : 0.18) ( 7 C 3s : 0.28) ( 7 C 2p-1: -0.15) ( 8 C 3s : -0.28) ( 8 C 2p-1: -0.15) ( 9 C 3s : -0.61) ( 10 C 3s : 0.61) ( 11 H 2s : 0.42) ( 12 H 2s : -0.42) ( 15 H 2s : 0.18) ( 16 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03472 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.63) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.63) ( 3 C 2s : 0.16) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.18) ( 4 C 2s : 0.16) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.17) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : -0.18) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : -0.18) ( 7 C 2p+1: 0.19) ( 7 C 2p0 : 0.23) ( 8 C 2p+1: -0.19) ( 8 C 2p0 : 0.23) ( 9 C 2s : -0.16) ( 9 C 3s : -0.59) ( 9 C 2p+1: 0.18) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.16) ( 10 C 3s : -0.59) ( 10 C 2p+1: -0.18) ( 10 C 2p0 : -0.16) ( 11 H 2s : -0.23) ( 12 H 2s : -0.23) ( 13 H 2s : -0.15) ( 14 H 2s : -0.15) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05399 a.u. ( 1 S 3p+1: 0.28) ( 2 S 3p+1: -0.28) ( 3 C 2p-1: -0.18) ( 4 C 2p-1: 0.18) ( 5 C 1p0 : 0.26) ( 5 C 2p0 : 0.39) ( 6 C 1p0 : 0.26) ( 6 C 2p0 : 0.39) ( 7 C 1p0 : -0.28) ( 7 C 2p0 : -0.46) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.46) ( 9 C 3s : -0.26) ( 9 C 1p0 : 0.16) ( 9 C 2p0 : 0.30) ( 10 C 3s : -0.26) ( 10 C 1p0 : 0.16) ( 10 C 2p0 : 0.30) Ground State Dipole Moment ---------------------------- X : -0.000153 a.u. -0.000389 Debye Y : 0.000029 a.u. 0.000075 Debye Z : -0.027603 a.u. -0.070159 Debye Total : 0.027603 a.u. 0.070160 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 1.671083494625 -1.426052297736 0.163928691905 S -1.671124403059 1.426211022296 0.163900799321 C 0.726625130002 0.024857240708 -0.100609575257 C -0.726670077864 -0.024665112773 -0.100604295209 C 1.560738456939 1.120649797448 -0.226688271122 C -1.560814034248 -1.120465344257 -0.226650874204 C 2.943437911519 0.792738286159 -0.129800756037 C -2.943594739733 -0.792914358917 -0.129794443927 C 3.158249673777 -0.547427604757 0.073567771451 C -3.158143830591 0.547297112501 0.073555952278 H 1.186722422077 2.131653915054 -0.397550831580 H -1.186688367853 -2.131423601624 -0.397505500672 H 3.748756239414 1.523750281341 -0.216808602218 H -3.748893786846 -1.523966024381 -0.216778319358 H 4.107195954680 -1.072643887051 0.172379883788 H -4.107081904938 1.072509408786 0.172385964159 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000110678973 -0.000107053501 0.000673471480 S -0.000069899606 0.000158029962 0.000678612870 C 0.000361340172 -0.000658920233 -0.001935298467 C -0.000346953188 0.000694761957 -0.001932547800 C -0.000059325580 0.000318916297 0.000867061256 C 0.000013947782 -0.000245441243 0.000880516906 C -0.000143955325 0.000061134765 0.000317557885 C 0.000045000888 -0.000156304468 0.000305824469 C -0.000142851744 -0.000045664482 0.000181839923 C 0.000245934938 -0.000004254184 0.000171868825 H 0.000011212987 0.000083339345 0.000027536257 H -0.000022366614 -0.000076098137 0.000028474737 H -0.000022071881 0.000009849639 -0.000090494190 H 0.000009648499 -0.000022746419 -0.000092145064 H -0.000009068355 -0.000054802271 -0.000038763265 H 0.000018762905 0.000045205844 -0.000040051733 *** Time spent in gradient calculation: 6.89 sec *** * Info * Energy : -1104.3840556586 a.u. * Info * Gradient : 8.566152e-04 a.u. (RMS) * Info * 2.082741e-03 a.u. (Max) * Info * Time : 14.87 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: 629.2538535082 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 241101 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383051967895 0.0000000000 0.28819401 0.01789918 0.00000000 2 -1104.384096825924 -0.0010448580 0.02054436 0.00110772 0.09143520 3 -1104.384137247477 -0.0000404216 0.02042103 0.00108284 0.03257265 4 -1104.384175171802 -0.0000379243 0.01189781 0.00080337 0.01413942 5 -1104.384194136621 -0.0000189648 0.00266779 0.00017516 0.00625358 6 -1104.384194738998 -0.0000006024 0.00172555 0.00007702 0.00201406 7 -1104.384195152242 -0.0000004132 0.00035590 0.00001448 0.00090106 8 -1104.384195170048 -0.0000000178 0.00008545 0.00000277 0.00024597 9 -1104.384195170793 -0.0000000007 0.00004552 0.00000171 0.00004918 10 -1104.384195171072 -0.0000000003 0.00000982 0.00000055 0.00002588 11 -1104.384195171084 -0.0000000000 0.00000482 0.00000025 0.00000660 12 -1104.384195171086 -0.0000000000 0.00000056 0.00000002 0.00000244 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.56 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841951711 a.u. Electronic Energy : -1733.6380486793 a.u. Nuclear Repulsion Energy : 629.2538535082 a.u. ------------------------------------ Gradient Norm : 0.0000005623 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: -0.34031 a.u. ( 1 S 4s : 0.15) ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.30) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27894 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.19) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26040 a.u. ( 1 S 2p0 : -0.24) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25546 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.35) ( 5 C 1p0 : 0.21) ( 6 C 1p0 : 0.20) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : 0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21054 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05080 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00709 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.37) ( 8 C 1p0 : -0.26) ( 8 C 2p0 : -0.37) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03263 a.u. ( 1 S 4s : -0.15) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.16) ( 2 S 2p+1: 0.18) ( 2 S 3p+1: 0.67) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.42) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.33) ( 4 C 3s : -0.48) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.18) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.16) ( 8 C 3s : -0.28) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.58) ( 10 C 3s : 0.64) ( 11 H 2s : 0.42) ( 12 H 2s : -0.40) ( 15 H 2s : 0.17) ( 16 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03451 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.65) ( 2 S 3p+1: -0.59) ( 3 C 2s : 0.16) ( 3 C 3s : 0.64) ( 3 C 2p+1: 0.27) ( 3 C 2p-1: -0.19) ( 4 C 3s : 0.60) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.16) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.21) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.24) ( 6 C 2p0 : -0.23) ( 7 C 2p+1: 0.19) ( 7 C 2p0 : 0.25) ( 8 C 2p+1: -0.18) ( 8 C 2p0 : 0.26) ( 9 C 2s : -0.16) ( 9 C 3s : -0.61) ( 9 C 2p+1: 0.18) ( 9 C 2p0 : -0.18) ( 10 C 2s : -0.15) ( 10 C 3s : -0.55) ( 10 C 2p+1: -0.16) ( 10 C 2p0 : -0.18) ( 11 H 2s : -0.19) ( 12 H 2s : -0.23) ( 15 H 2s : 0.19) ( 16 H 2s : 0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05453 a.u. ( 1 S 3p+1: 0.32) ( 2 S 3p+1: -0.31) ( 3 C 3s : 0.15) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.19) ( 5 C 1p0 : 0.25) ( 5 C 2p0 : 0.38) ( 6 C 1p0 : 0.25) ( 6 C 2p0 : 0.38) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.45) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.45) ( 9 C 3s : -0.30) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.15) ( 9 C 2p0 : 0.29) ( 10 C 3s : -0.29) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.15) ( 10 C 2p0 : 0.28) Ground State Dipole Moment ---------------------------- X : -0.001388 a.u. -0.003529 Debye Y : -0.000215 a.u. -0.000547 Debye Z : -0.066798 a.u. -0.169784 Debye Total : 0.066813 a.u. 0.169822 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 1.674042042150 -1.416947368744 0.232135625694 S -1.676789286769 1.419046544424 0.232616404615 C 0.726579735221 0.029127776496 -0.044981631896 C -0.726489965871 -0.024785159911 -0.044650106028 C 1.558670477805 1.117911110569 -0.228218047653 C -1.558092078604 -1.114073902074 -0.227721469989 C 2.942131303568 0.785812612041 -0.156747093999 C -2.943243948821 -0.788889236870 -0.156991247256 C 3.161940333502 -0.547966476862 0.080610922199 C -3.161917012621 0.545042013381 0.080532137813 H 1.182054370726 2.122277563776 -0.429283752105 H -1.178803411622 -2.117360286591 -0.428826885459 H 3.746870449128 1.511052292181 -0.286344963181 H -3.746519218348 -1.515854618620 -0.286666108895 H 4.112485186328 -1.071948088335 0.170720950303 H -4.113146692861 1.067659132759 0.170714378554 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000284564580 0.000490105594 -0.000147093489 S 0.000021851474 -0.000152150463 -0.000057393877 C 0.000320796750 0.000044386104 -0.000356027002 C 0.000212759480 0.000225288611 -0.000296450314 C -0.000401679773 0.000841858890 0.000144742023 C -0.000035229823 0.000447041226 0.000403602660 C -0.001013824479 -0.000881902010 0.000145180619 C -0.000344973935 -0.000329572582 -0.000073527043 C 0.000976443230 -0.000484464607 0.000469812157 C 0.000168815854 -0.000059302479 0.000356763225 H -0.000130071199 0.000035619576 -0.000123295557 H 0.000013536828 0.000071548379 -0.000095436685 H -0.000096454476 -0.000124240335 -0.000064413827 H -0.000052620228 0.000001956842 -0.000083671663 H 0.000095552741 -0.000091183531 -0.000096056605 H -0.000019270507 -0.000035087776 -0.000123959639 *** Time spent in gradient calculation: 6.67 sec *** * Info * Energy : -1104.3841951711 a.u. * Info * Gradient : 6.019890e-04 a.u. (RMS) * Info * 1.351543e-03 a.u. (Max) * Info * Time : 14.38 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: 629.3494826165 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 241117 points generated in 0.22 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384803560489 0.0000000000 0.10093948 0.00568504 0.00000000 2 -1104.384157672172 0.0006458883 0.00902759 0.00036342 0.03511594 3 -1104.384155204026 0.0000024681 0.01177802 0.00042555 0.01239723 4 -1104.384172901672 -0.0000176976 0.00245997 0.00009162 0.00547862 5 -1104.384173441557 -0.0000005399 0.00150697 0.00007212 0.00190952 6 -1104.384173729021 -0.0000002875 0.00060683 0.00003251 0.00088446 7 -1104.384173773254 -0.0000000442 0.00024019 0.00001224 0.00034706 8 -1104.384173781035 -0.0000000078 0.00004469 0.00000194 0.00011417 9 -1104.384173781275 -0.0000000002 0.00001902 0.00000080 0.00003189 10 -1104.384173781318 -0.0000000000 0.00000868 0.00000033 0.00001259 11 -1104.384173781328 -0.0000000000 0.00000154 0.00000007 0.00000487 12 -1104.384173781330 -0.0000000000 0.00000064 0.00000003 0.00000090 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 8.49 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3841737813 a.u. Electronic Energy : -1733.7336563979 a.u. Nuclear Repulsion Energy : 629.3494826165 a.u. ------------------------------------ Gradient Norm : 0.0000006435 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: -0.34094 a.u. ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.15) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27835 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26040 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.24) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25573 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.35) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : 0.21) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : 0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21047 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05047 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00675 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.37) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.36) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03231 a.u. ( 1 S 4s : -0.15) ( 1 S 2p+1: 0.18) ( 1 S 3p+1: 0.69) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.15) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.59) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.52) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.35) ( 4 C 3s : -0.42) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.32) ( 5 C 3s : -0.17) ( 6 C 3s : 0.18) ( 6 C 2p0 : -0.17) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.18) ( 8 C 3s : -0.27) ( 8 C 2p-1: -0.16) ( 9 C 2s : -0.15) ( 9 C 3s : -0.66) ( 10 C 3s : 0.56) ( 11 H 2s : 0.38) ( 12 H 2s : -0.42) ( 15 H 2s : 0.19) ( 16 H 2s : -0.16) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03418 a.u. ( 1 S 3p+1: 0.57) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.67) ( 2 S 3p-1: 0.16) ( 3 C 3s : 0.58) ( 3 C 2p+1: 0.25) ( 3 C 2p-1: -0.15) ( 4 C 2s : 0.16) ( 4 C 3s : 0.65) ( 4 C 2p+1: -0.27) ( 4 C 2p-1: 0.20) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.23) ( 5 C 2p0 : -0.23) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.21) ( 6 C 2p0 : -0.21) ( 7 C 2p+1: 0.18) ( 7 C 2p0 : 0.26) ( 8 C 2p+1: -0.19) ( 8 C 2p0 : 0.25) ( 9 C 3s : -0.53) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.19) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 2p+1: -0.18) ( 10 C 2p0 : -0.18) ( 11 H 2s : -0.23) ( 12 H 2s : -0.17) ( 15 H 2s : 0.17) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05435 a.u. ( 1 S 3p+1: 0.31) ( 2 S 3p+1: -0.32) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.20) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.37) ( 6 C 1p0 : 0.25) ( 6 C 2p0 : 0.38) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.45) ( 9 C 3s : -0.29) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.28) ( 10 C 3s : -0.30) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.28) Ground State Dipole Moment ---------------------------- X : 0.002261 a.u. 0.005746 Debye Y : 0.000253 a.u. 0.000642 Debye Z : -0.074769 a.u. -0.190043 Debye Total : 0.074803 a.u. 0.190131 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 1.675013690933 -1.417336971208 0.257186896738 S -1.671345962987 1.414265020926 0.256212368796 C 0.726293400354 0.025512681468 -0.028023733412 C -0.726513858216 -0.031798770412 -0.028409037590 C 1.557243808722 1.112390981985 -0.229798026869 C -1.557947657788 -1.118101769571 -0.230431615907 C 2.943213368709 0.789768416169 -0.165378096304 C -2.941376405480 -0.785056541717 -0.164961597726 C 3.157452561078 -0.543315415224 0.081276510698 C -3.157949808237 0.547687557259 0.081445647669 H 1.176184697287 2.113128093468 -0.439942026040 H -1.180765574313 -2.120381294876 -0.440688365592 H 3.746663109360 1.514535417411 -0.306454021804 H -3.746859254947 -1.507415791749 -0.305866799500 H 4.108472775117 -1.066312650040 0.170451660931 H -4.108058291408 1.072531950975 0.170446694159 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000687292350 -0.001046023032 0.000327384039 S 0.000191362374 0.000484773897 0.000145439990 C -0.000005041206 0.000135090798 0.000182999298 C -0.000777835100 -0.000562105753 0.000130635165 C 0.000690079971 -0.001033496656 0.000071385624 C 0.000018228613 -0.000984889815 -0.000329324590 C 0.001569457377 0.001668800167 -0.000116948464 C 0.000571244538 0.000256538457 0.000231965083 C -0.002044947524 0.000715762633 -0.000187388612 C 0.000179295976 0.000137960268 0.000013860288 H 0.000126544422 -0.000073712341 -0.000063880923 H 0.000061069696 -0.000086690714 -0.000116253369 H 0.000151391249 0.000184960707 -0.000027589908 H 0.000078894404 0.000006516844 0.000008094783 H -0.000153999701 0.000099908043 -0.000156591708 H 0.000031070568 0.000096814538 -0.000112377926 *** Time spent in gradient calculation: 6.80 sec *** * Info * Energy : -1104.3841737813 a.u. * Info * Gradient : 1.008357e-03 a.u. (RMS) * Info * 2.293854e-03 a.u. (Max) * Info * Time : 15.55 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: 629.1952090278 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 241112 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383471092292 0.0000000000 0.03494485 0.00226575 0.00000000 2 -1104.384202105880 -0.0007310136 0.00481815 0.00016829 0.01466351 3 -1104.384198194792 0.0000039111 0.00761449 0.00026761 0.00600890 4 -1104.384205838202 -0.0000076434 0.00094521 0.00003556 0.00304174 5 -1104.384205893945 -0.0000000557 0.00072284 0.00003838 0.00077338 6 -1104.384205965672 -0.0000000717 0.00019421 0.00001110 0.00037585 7 -1104.384205968737 -0.0000000031 0.00012953 0.00000670 0.00013882 8 -1104.384205971055 -0.0000000023 0.00001866 0.00000065 0.00005807 9 -1104.384205971093 -0.0000000000 0.00000915 0.00000045 0.00001281 10 -1104.384205971105 -0.0000000000 0.00000313 0.00000013 0.00000544 11 -1104.384205971105 0.0000000000 0.00000075 0.00000003 0.00000170 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.06 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842059711 a.u. Electronic Energy : -1733.5794149989 a.u. Nuclear Repulsion Energy : 629.1952090278 a.u. ------------------------------------ Gradient Norm : 0.0000007498 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: -0.34052 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27854 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26028 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) ( 6 C 2p0 : -0.15) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25561 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.35) ( 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: -0.21071 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05055 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00680 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.36) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.36) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03246 a.u. ( 1 S 4s : -0.16) ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.16) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.47) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.33) ( 4 C 3s : -0.47) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.18) ( 6 C 2p0 : -0.16) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.27) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.61) ( 10 C 3s : 0.61) ( 11 H 2s : 0.40) ( 12 H 2s : -0.40) ( 15 H 2s : 0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03452 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.62) ( 3 C 2s : 0.15) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.17) ( 4 C 2s : 0.15) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.17) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.22) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.23) ( 6 C 2p0 : -0.22) ( 7 C 2p+1: 0.18) ( 7 C 2p0 : 0.26) ( 8 C 2p+1: -0.18) ( 8 C 2p0 : 0.26) ( 9 C 2s : -0.16) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.18) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.19) ( 11 H 2s : -0.20) ( 12 H 2s : -0.21) ( 15 H 2s : 0.19) ( 16 H 2s : 0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05450 a.u. ( 1 S 3p+1: 0.32) ( 2 S 3p+1: -0.32) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.20) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.38) ( 6 C 1p0 : 0.24) ( 6 C 2p0 : 0.38) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.44) ( 9 C 3s : -0.30) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.28) ( 10 C 3s : -0.30) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.28) Ground State Dipole Moment ---------------------------- X : -0.000005 a.u. -0.000013 Debye Y : 0.000115 a.u. 0.000292 Debye Z : -0.070106 a.u. -0.178192 Debye Total : 0.070106 a.u. 0.178192 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 1.676040667549 -1.415716088160 0.253148434347 S -1.675524785352 1.415548308099 0.253097520652 C 0.726545400359 0.026684110832 -0.035226960359 C -0.726639059779 -0.027256050822 -0.035246513353 C 1.558246190547 1.113395396443 -0.233131411246 C -1.558507085127 -1.113853341448 -0.233147895082 C 2.942961260907 0.786184425615 -0.163627055545 C -2.943031582414 -0.785898161097 -0.163567702658 C 3.161698974778 -0.545853698702 0.084036846401 C -3.161469669510 0.546205452117 0.084037844488 H 1.179633461497 2.115215588784 -0.442716292784 H -1.180246797324 -2.115802172789 -0.442776736806 H 3.746614695591 1.511198739171 -0.301523286780 H -3.746957410503 -1.510615819254 -0.301405453724 H 4.112704595516 -1.068305026615 0.177491484546 H -4.112312557657 1.068963734060 0.177429515348 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000086884114 0.000106719237 0.000107452214 S -0.000078988952 -0.000082130402 0.000108433322 C -0.000080428699 -0.000162138081 -0.000098153261 C -0.000008562960 0.000165163706 -0.000103191295 C 0.000013566129 -0.000082609214 -0.000000130627 C -0.000002548104 -0.000030296579 -0.000023195391 C 0.000009775164 0.000044418582 0.000103821329 C 0.000073570020 0.000016126738 0.000117831562 C 0.000039711119 -0.000042544636 0.000013097614 C -0.000068032143 0.000063544901 0.000018301041 H -0.000006648366 -0.000011498110 -0.000051341949 H 0.000010222032 0.000001705708 -0.000057797957 H 0.000006491269 -0.000001768550 0.000004932643 H 0.000003770252 0.000005351046 0.000006918949 H 0.000014270275 0.000004100098 -0.000072443900 H -0.000013013951 0.000005796447 -0.000072830270 *** Time spent in gradient calculation: 6.55 sec *** * Info * Energy : -1104.3842059711 a.u. * Info * Gradient : 1.135919e-04 a.u. (RMS) * Info * 2.058922e-04 a.u. (Max) * Info * Time : 13.76 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: 629.2381035378 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 241127 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384399605109 0.0000000000 0.01346318 0.00073335 0.00000000 2 -1104.384204982938 0.0001946222 0.00129803 0.00005705 0.00488583 3 -1104.384204972412 0.0000000105 0.00158854 0.00007446 0.00199671 4 -1104.384205289651 -0.0000003172 0.00049589 0.00002445 0.00086352 5 -1104.384205318521 -0.0000000289 0.00021951 0.00001299 0.00034264 6 -1104.384205323940 -0.0000000054 0.00010182 0.00000557 0.00012642 7 -1104.384205325190 -0.0000000013 0.00003384 0.00000134 0.00005412 8 -1104.384205325350 -0.0000000002 0.00000721 0.00000029 0.00001796 9 -1104.384205325356 -0.0000000000 0.00000316 0.00000014 0.00000492 10 -1104.384205325356 0.0000000000 0.00000105 0.00000004 0.00000182 11 -1104.384205325357 -0.0000000000 0.00000026 0.00000001 0.00000065 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.99 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842053254 a.u. Electronic Energy : -1733.6223088631 a.u. Nuclear Repulsion Energy : 629.2381035378 a.u. ------------------------------------ Gradient Norm : 0.0000002553 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: -0.34061 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27849 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26030 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) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25563 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.35) ( 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: -0.21069 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05049 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.24) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00673 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.36) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.36) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03245 a.u. ( 1 S 4s : -0.16) ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.16) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.47) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.47) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.33) ( 5 C 3s : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.18) ( 6 C 2p0 : -0.16) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.27) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.61) ( 10 C 3s : 0.61) ( 11 H 2s : 0.40) ( 12 H 2s : -0.40) ( 15 H 2s : 0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03437 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.62) ( 3 C 2s : 0.15) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.17) ( 4 C 2s : 0.15) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.17) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.23) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : -0.22) ( 7 C 2p+1: 0.18) ( 7 C 2p0 : 0.26) ( 8 C 2p+1: -0.18) ( 8 C 2p0 : 0.26) ( 9 C 2s : -0.16) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.19) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.18) ( 11 H 2s : -0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.18) ( 16 H 2s : 0.19) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05455 a.u. ( 1 S 3p+1: 0.32) ( 2 S 3p+1: -0.32) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.20) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.38) ( 6 C 1p0 : 0.24) ( 6 C 2p0 : 0.37) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.44) ( 9 C 3s : -0.30) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.28) ( 10 C 3s : -0.30) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.28) ( 15 H 2s : 0.15) ( 16 H 2s : 0.15) Ground State Dipole Moment ---------------------------- X : -0.000072 a.u. -0.000183 Debye Y : -0.000164 a.u. -0.000416 Debye Z : -0.069090 a.u. -0.175610 Debye Total : 0.069091 a.u. 0.175611 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 1.674258569585 -1.415134085768 0.254906744738 S -1.675225372242 1.415522339783 0.255022954553 C 0.726576961916 0.027880412386 -0.035878409279 C -0.726514422318 -0.026763642377 -0.035799083342 C 1.558625951191 1.114122564978 -0.234932229486 C -1.558294993737 -1.113209985227 -0.234799262630 C 2.942962502900 0.785371846558 -0.165097416958 C -2.943003978238 -0.785948956741 -0.165133214385 C 3.160474703174 -0.546248325085 0.085977552726 C -3.160874800381 0.545597984007 0.085970246670 H 1.180746189292 2.116028864852 -0.445406549599 H -1.179744424386 -2.114854593635 -0.445247695912 H 3.747343277001 1.509426924681 -0.303776970486 H -3.746910015582 -1.510540836583 -0.303846245866 H 4.111021242552 -1.069002329286 0.182324896178 H -4.111688349682 1.067858679991 0.182302725158 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000038056121 -0.000079144884 0.000064729344 S 0.000052460436 0.000056610826 0.000071995467 C 0.000116255622 0.000000556387 -0.000113252792 C 0.000039640556 0.000018939557 -0.000100529490 C 0.000016694920 0.000150882536 0.000045364968 C -0.000061930221 0.000090019423 0.000099030512 C -0.000062544148 -0.000021467763 -0.000082899801 C -0.000136718636 -0.000139225367 -0.000117984972 C -0.000059002281 0.000001251941 0.000108261167 C 0.000166214415 -0.000067258458 0.000092680171 H -0.000006762644 0.000010153809 -0.000020210909 H -0.000005979797 0.000012906939 -0.000011517001 H -0.000008111312 0.000001977575 -0.000007614947 H -0.000016274879 -0.000014696117 -0.000009150136 H -0.000003806192 -0.000006993160 -0.000005949661 H 0.000007900014 -0.000014444462 -0.000011251048 *** Time spent in gradient calculation: 6.61 sec *** * Info * Energy : -1104.3842053254 a.u. * Info * Gradient : 1.197744e-04 a.u. (RMS) * Info * 2.280266e-04 a.u. (Max) * Info * Time : 13.77 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: 629.2319165736 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 241140 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384256407930 0.0000000000 0.00689964 0.00046571 0.00000000 2 -1104.384205068250 0.0000513397 0.00077437 0.00002626 0.00276674 3 -1104.384204997787 0.0000000705 0.00114379 0.00003985 0.00103455 4 -1104.384205168586 -0.0000001708 0.00020881 0.00000855 0.00053430 5 -1104.384205171747 -0.0000000032 0.00014960 0.00000853 0.00017002 6 -1104.384205174715 -0.0000000030 0.00003842 0.00000251 0.00007039 7 -1104.384205174841 -0.0000000001 0.00002246 0.00000127 0.00002540 8 -1104.384205174916 -0.0000000001 0.00000328 0.00000013 0.00001145 9 -1104.384205174917 -0.0000000000 0.00000160 0.00000006 0.00000237 10 -1104.384205174918 -0.0000000000 0.00000049 0.00000001 0.00000084 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.32 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842051749 a.u. Electronic Energy : -1733.6161217485 a.u. Nuclear Repulsion Energy : 629.2319165736 a.u. ------------------------------------ Gradient Norm : 0.0000004854 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: -0.34058 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27847 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26027 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 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25563 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.35) ( 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: -0.21074 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05048 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00672 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.36) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.36) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03246 a.u. ( 1 S 4s : -0.16) ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.16) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.47) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.33) ( 4 C 3s : -0.47) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.33) ( 5 C 3s : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.18) ( 6 C 2p0 : -0.16) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.27) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.61) ( 10 C 3s : 0.61) ( 11 H 2s : 0.40) ( 12 H 2s : -0.40) ( 15 H 2s : 0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03443 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.62) ( 3 C 2s : 0.15) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.17) ( 4 C 2s : 0.15) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.17) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.23) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : -0.23) ( 7 C 2p+1: 0.18) ( 7 C 2p0 : 0.26) ( 8 C 2p+1: -0.18) ( 8 C 2p0 : 0.26) ( 9 C 2s : -0.16) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.19) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.19) ( 11 H 2s : -0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.18) ( 16 H 2s : 0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05454 a.u. ( 1 S 3p+1: 0.32) ( 2 S 3p+1: -0.32) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.20) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.37) ( 6 C 1p0 : 0.24) ( 6 C 2p0 : 0.37) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.44) ( 9 C 3s : -0.31) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.28) ( 10 C 3s : -0.31) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.28) ( 15 H 2s : 0.15) ( 16 H 2s : 0.15) Ground State Dipole Moment ---------------------------- X : 0.000043 a.u. 0.000110 Debye Y : 0.000026 a.u. 0.000066 Debye Z : -0.069010 a.u. -0.175405 Debye Total : 0.069010 a.u. 0.175405 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 1.674930593008 -1.415122653377 0.256582242112 S -1.674783663409 1.415050475860 0.256494573093 C 0.726531529316 0.027167006711 -0.035517686367 C -0.726579252998 -0.027392829355 -0.035540509207 C 1.558387406210 1.113332672397 -0.235548666713 C -1.558474091991 -1.113531463700 -0.235559735029 C 2.942873503031 0.785201638094 -0.165373235607 C -2.942870743878 -0.785038924239 -0.165347208362 C 3.160998581615 -0.546196832809 0.086236905137 C -3.160991816911 0.546365795359 0.086242028728 H 1.180220448633 2.114992219128 -0.446649330079 H -1.180453576478 -2.115252999247 -0.446645795056 H 3.746943580861 1.509514696318 -0.304498429606 H -3.747034648686 -1.509249353204 -0.304440472547 H 4.111720852595 -1.068560992820 0.182990869883 H -4.111665359014 1.068822047018 0.182998845044 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000004382717 0.000023743943 0.000099520778 S -0.000013639477 -0.000029594164 0.000092933513 C 0.000016920781 -0.000015971991 -0.000112416311 C -0.000050215309 0.000007548428 -0.000114244103 C -0.000017586181 0.000067084498 0.000011385422 C 0.000034550789 -0.000132614706 -0.000002263996 C -0.000057845465 -0.000042342507 -0.000019486164 C 0.000119315024 0.000095016593 -0.000011311919 C 0.000030613738 -0.000018613283 0.000034257107 C -0.000075592533 0.000040737925 0.000042307180 H -0.000008045612 0.000004374773 -0.000007757201 H 0.000012836708 -0.000010111339 -0.000010042336 H -0.000006255523 -0.000002115049 0.000003234143 H 0.000013039978 0.000006832946 0.000003988401 H 0.000003882887 -0.000003498613 -0.000005210510 H -0.000006364909 0.000009515238 -0.000003287566 *** Time spent in gradient calculation: 6.67 sec *** * Info * Energy : -1104.3842051749 a.u. * Info * Gradient : 8.450092e-05 a.u. (RMS) * Info * 1.529450e-04 a.u. (Max) * Info * Time : 13.13 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: 629.2025576599 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 241141 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384056323829 0.0000000000 0.00481661 0.00027371 0.00000000 2 -1104.384204726789 -0.0001484030 0.00063682 0.00002845 0.00211653 3 -1104.384204661786 0.0000000650 0.00097782 0.00004835 0.00083204 4 -1104.384204791499 -0.0000001297 0.00021080 0.00001382 0.00047339 5 -1104.384204796158 -0.0000000047 0.00010207 0.00000701 0.00011742 6 -1104.384204797544 -0.0000000014 0.00001792 0.00000077 0.00004721 7 -1104.384204797563 -0.0000000000 0.00001294 0.00000059 0.00001386 8 -1104.384204797588 -0.0000000000 0.00000152 0.00000005 0.00000580 9 -1104.384204797588 -0.0000000000 0.00000063 0.00000003 0.00000111 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.59 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842047976 a.u. Electronic Energy : -1733.5867624575 a.u. Nuclear Repulsion Energy : 629.2025576599 a.u. ------------------------------------ Gradient Norm : 0.0000006296 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: -0.34057 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27845 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26025 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) ( 6 C 2p0 : -0.15) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25564 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.35) ( 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: -0.21076 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05047 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00670 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.36) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.36) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03242 a.u. ( 1 S 4s : -0.16) ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.16) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.47) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.33) ( 4 C 3s : -0.48) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.18) ( 6 C 2p0 : -0.16) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.27) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.60) ( 10 C 3s : 0.61) ( 11 H 2s : 0.40) ( 12 H 2s : -0.39) ( 15 H 2s : 0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03447 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.61) ( 3 C 2s : 0.15) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.17) ( 4 C 2s : 0.15) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.17) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.22) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : -0.23) ( 7 C 2p+1: 0.18) ( 7 C 2p0 : 0.26) ( 8 C 2p+1: -0.18) ( 8 C 2p0 : 0.26) ( 9 C 2s : -0.16) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.19) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.19) ( 11 H 2s : -0.20) ( 12 H 2s : -0.21) ( 15 H 2s : 0.19) ( 16 H 2s : 0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05451 a.u. ( 1 S 3p+1: 0.32) ( 2 S 3p+1: -0.32) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.20) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.37) ( 6 C 1p0 : 0.24) ( 6 C 2p0 : 0.37) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.44) ( 9 C 3s : -0.31) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.28) ( 10 C 3s : -0.30) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.28) ( 15 H 2s : 0.15) ( 16 H 2s : 0.15) Ground State Dipole Moment ---------------------------- X : -0.000094 a.u. -0.000238 Debye Y : 0.000094 a.u. 0.000238 Debye Z : -0.068987 a.u. -0.175349 Debye Total : 0.068988 a.u. 0.175349 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 1.675221958432 -1.415245151729 0.257534054129 S -1.674871968404 1.415216719703 0.257479516437 C 0.726551516893 0.026740510628 -0.035158588256 C -0.726635686264 -0.027051978896 -0.035178913780 C 1.558697906294 1.112565510700 -0.235765802037 C -1.558923206671 -1.112791320366 -0.235770872519 C 2.943328214955 0.785029212045 -0.165398301126 C -2.943467641757 -0.784927593677 -0.165369707636 C 3.161261891158 -0.546408585701 0.086076996700 C -3.161023658098 0.546585779924 0.086067093140 H 1.180489778190 2.114134819061 -0.447177882216 H -1.180908802489 -2.114437030423 -0.447180412428 H 3.747309226913 1.509406050463 -0.304758914100 H -3.747632884896 -1.509109712350 -0.304686002960 H 4.111969708979 -1.068807838093 0.182741773755 H -4.111612517262 1.069197284767 0.182731092169 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000017845558 0.000075636163 0.000139100635 S 0.000005237886 -0.000025368216 0.000145132744 C -0.000076271945 -0.000094314562 -0.000108240922 C 0.000021968620 0.000110351947 -0.000112031724 C 0.000019553597 -0.000133455360 -0.000011125248 C -0.000034432906 0.000098934477 -0.000020085615 C 0.000077013469 0.000070532304 0.000044609122 C -0.000079246201 -0.000084971506 0.000044513247 C -0.000009983572 0.000010491650 -0.000049621621 C 0.000054980144 -0.000021005853 -0.000051383416 H 0.000005519145 -0.000012336615 -0.000002109370 H -0.000008808534 0.000007388282 -0.000005259147 H 0.000009969553 0.000006462201 0.000008924917 H -0.000008593005 -0.000010367564 0.000008223444 H 0.000002648194 0.000011383765 -0.000014731396 H 0.000002642784 -0.000009420617 -0.000014433490 *** Time spent in gradient calculation: 6.69 sec *** * Info * Energy : -1104.3842047976 a.u. * Info * Gradient : 1.021899e-04 a.u. (RMS) * Info * 1.625692e-04 a.u. (Max) * Info * Time : 12.43 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: 629.2186577749 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 241135 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384281358430 0.0000000000 0.00342522 0.00016935 0.00000000 2 -1104.384204827320 0.0000765311 0.00038784 0.00001568 0.00138405 3 -1104.384204822474 0.0000000048 0.00048674 0.00001861 0.00056147 4 -1104.384204853217 -0.0000000307 0.00011901 0.00000555 0.00024811 5 -1104.384204854420 -0.0000000012 0.00007937 0.00000476 0.00009422 6 -1104.384204855271 -0.0000000009 0.00001786 0.00000104 0.00003711 7 -1104.384204855292 -0.0000000000 0.00001237 0.00000054 0.00001264 8 -1104.384204855313 -0.0000000000 0.00000193 0.00000007 0.00000615 9 -1104.384204855314 -0.0000000000 0.00000082 0.00000003 0.00000132 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.53 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842048553 a.u. Electronic Energy : -1733.6028626302 a.u. Nuclear Repulsion Energy : 629.2186577749 a.u. ------------------------------------ Gradient Norm : 0.0000008165 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: -0.34058 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27844 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26026 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 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25564 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.35) ( 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: -0.21076 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05046 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00669 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.36) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.36) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03244 a.u. ( 1 S 4s : -0.16) ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.16) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.48) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.47) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.33) ( 5 C 3s : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.18) ( 6 C 2p0 : -0.16) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.27) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.61) ( 10 C 3s : 0.61) ( 11 H 2s : 0.40) ( 12 H 2s : -0.40) ( 15 H 2s : 0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03444 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.62) ( 3 C 2s : 0.15) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.17) ( 4 C 2s : 0.15) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.17) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.23) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : -0.23) ( 7 C 2p+1: 0.18) ( 7 C 2p0 : 0.26) ( 8 C 2p+1: -0.18) ( 8 C 2p0 : 0.26) ( 9 C 2s : -0.16) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.19) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.19) ( 11 H 2s : -0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.18) ( 16 H 2s : 0.19) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05454 a.u. ( 1 S 3p+1: 0.33) ( 2 S 3p+1: -0.33) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.20) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.37) ( 6 C 1p0 : 0.24) ( 6 C 2p0 : 0.37) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.44) ( 9 C 3s : -0.31) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.28) ( 10 C 3s : -0.31) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.28) ( 15 H 2s : 0.15) ( 16 H 2s : 0.15) Ground State Dipole Moment ---------------------------- X : 0.000046 a.u. 0.000116 Debye Y : -0.000043 a.u. -0.000110 Debye Z : -0.068982 a.u. -0.175335 Debye Total : 0.068982 a.u. 0.175335 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 1.674636996423 -1.415181581185 0.257724001678 S -1.674847993651 1.415220190131 0.257738496556 C 0.726574501731 0.027109996997 -0.035422806105 C -0.726581574280 -0.026941668650 -0.035406443481 C 1.558767230174 1.112892578526 -0.236148744580 C -1.558706927811 -1.112771494456 -0.236109438167 C 2.943223265644 0.784676716485 -0.165661602274 C -2.943203419585 -0.784709467750 -0.165644280856 C 3.160872001543 -0.546659620085 0.086658444882 C -3.161029355897 0.546599070411 0.086652801640 H 1.180823759931 2.114510662922 -0.447836096127 H -1.180670904014 -2.114357166004 -0.447778365949 H 3.747455335292 1.508729036220 -0.305233949786 H -3.747348879048 -1.508857664442 -0.305215973589 H 4.111447745690 -1.069197938511 0.183876973508 H -4.111660859966 1.069041309213 0.183852572250 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000003206403 0.000012094953 0.000116555584 S -0.000007607487 -0.000035640519 0.000115659445 C 0.000010437551 -0.000058020649 -0.000116659355 C 0.000014867601 0.000051193867 -0.000115380661 C 0.000004947406 0.000006120156 0.000001556117 C 0.000001775729 0.000009631475 0.000005997592 C 0.000001459124 0.000008488069 -0.000002611066 C -0.000000474390 -0.000001962012 -0.000001765184 C -0.000012489005 0.000004322326 0.000002335170 C -0.000008234419 0.000000461585 0.000001467232 H 0.000000141294 0.000001670985 -0.000003198562 H 0.000001420257 0.000000768284 -0.000001758733 H -0.000000845791 0.000003492990 0.000001365626 H 0.000000162675 -0.000001763043 0.000002027393 H -0.000000573386 0.000002206835 -0.000001758986 H -0.000001800111 -0.000003037969 -0.000002279632 *** Time spent in gradient calculation: 6.68 sec *** * Info * Energy : -1104.3842048553 a.u. * Info * Gradient : 6.239378e-05 a.u. (RMS) * Info * 1.307086e-04 a.u. (Max) * Info * Time : 12.36 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: 629.2208151372 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 241135 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384202572061 0.0000000000 0.00164517 0.00007004 0.00000000 2 -1104.384204758006 -0.0000021859 0.00015687 0.00000584 0.00056588 3 -1104.384204754597 0.0000000034 0.00023738 0.00001047 0.00022117 4 -1104.384204762075 -0.0000000075 0.00005653 0.00000344 0.00011984 5 -1104.384204762437 -0.0000000004 0.00002674 0.00000166 0.00003964 6 -1104.384204762521 -0.0000000001 0.00001056 0.00000054 0.00001444 7 -1104.384204762535 -0.0000000000 0.00000451 0.00000020 0.00000675 8 -1104.384204762538 -0.0000000000 0.00000070 0.00000002 0.00000264 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.22 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842047625 a.u. Electronic Energy : -1733.6050198998 a.u. Nuclear Repulsion Energy : 629.2208151372 a.u. ------------------------------------ Gradient Norm : 0.0000007033 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: -0.34059 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27844 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26026 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 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25564 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.35) ( 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: -0.21076 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05046 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00669 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.36) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.36) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03244 a.u. ( 1 S 4s : -0.16) ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.16) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.47) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.33) ( 4 C 3s : -0.48) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.18) ( 6 C 2p0 : -0.16) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.27) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.61) ( 10 C 3s : 0.61) ( 11 H 2s : 0.40) ( 12 H 2s : -0.39) ( 15 H 2s : 0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03443 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.61) ( 3 C 2s : 0.15) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.17) ( 4 C 2s : 0.15) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.17) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.23) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : -0.23) ( 7 C 2p+1: 0.18) ( 7 C 2p0 : 0.26) ( 8 C 2p+1: -0.18) ( 8 C 2p0 : 0.26) ( 9 C 2s : -0.16) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.19) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.19) ( 11 H 2s : -0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.19) ( 16 H 2s : 0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05454 a.u. ( 1 S 3p+1: 0.33) ( 2 S 3p+1: -0.33) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.20) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.37) ( 6 C 1p0 : 0.24) ( 6 C 2p0 : 0.37) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.44) ( 9 C 3s : -0.31) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.28) ( 10 C 3s : -0.31) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.28) ( 15 H 2s : 0.15) ( 16 H 2s : 0.15) Ground State Dipole Moment ---------------------------- X : -0.000059 a.u. -0.000150 Debye Y : 0.000057 a.u. 0.000144 Debye Z : -0.068944 a.u. -0.175238 Debye Total : 0.068944 a.u. 0.175238 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 1.674635714995 -1.415344998201 0.257967462361 S -1.674437520213 1.415340675815 0.257900650173 C 0.726549665385 0.026878027786 -0.035440990464 C -0.726610729270 -0.027056436152 -0.035458393903 C 1.558782188131 1.112591663225 -0.236303466607 C -1.558930467497 -1.112717997948 -0.236303236226 C 2.943236987698 0.784354276733 -0.165777713999 C -2.943336013120 -0.784292029034 -0.165757605654 C 3.160925203819 -0.546923877755 0.086796187657 C -3.160792784238 0.547032499461 0.086793479553 H 1.180858317781 2.114193647572 -0.448091981207 H -1.181121495161 -2.114367949538 -0.448077848281 H 3.747467544574 1.508383629153 -0.305473222742 H -3.747676478027 -1.508206606778 -0.305420314759 H 4.111496915991 -1.069438636230 0.184195207747 H -4.111293094704 1.069673056479 0.184201123515 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000005416814 0.000035449396 0.000113581087 S 0.000009377245 -0.000004693478 0.000115028468 C -0.000011274848 -0.000040988016 -0.000115224138 C -0.000020333397 0.000050365234 -0.000117043653 C -0.000006453967 -0.000001166256 0.000005627351 C -0.000003093768 -0.000016774993 0.000000467137 C -0.000005367505 -0.000006484117 -0.000006257515 C 0.000001723255 -0.000004145216 -0.000007753129 C 0.000013464225 -0.000001114409 0.000003957008 C 0.000014994268 -0.000006105360 0.000004653095 H -0.000002401957 -0.000000066502 0.000001160074 H 0.000000222078 -0.000002775772 -0.000000655366 H -0.000001033768 0.000001052401 0.000000675386 H 0.000001607407 -0.000003482694 -0.000000132529 H 0.000001959120 0.000002619763 0.000001406364 H 0.000001221165 -0.000001726978 0.000002058940 *** Time spent in gradient calculation: 6.66 sec *** * Info * Energy : -1104.3842047625 a.u. * Info * Gradient : 6.141731e-05 a.u. (RMS) * Info * 1.290322e-04 a.u. (Max) * Info * Time : 12.05 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: 629.2206334004 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 241133 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384169814082 0.0000000000 0.00189519 0.00010570 0.00000000 2 -1104.384204718784 -0.0000349047 0.00021891 0.00001497 0.00057772 3 -1104.384204696131 0.0000000227 0.00045731 0.00003409 0.00035472 4 -1104.384204726501 -0.0000000304 0.00004831 0.00000209 0.00021505 5 -1104.384204726713 -0.0000000002 0.00002702 0.00000112 0.00002911 6 -1104.384204726804 -0.0000000001 0.00000633 0.00000024 0.00001162 7 -1104.384204726807 -0.0000000000 0.00000270 0.00000012 0.00000420 8 -1104.384204726810 -0.0000000000 0.00000039 0.00000002 0.00000131 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.00 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842047268 a.u. Electronic Energy : -1733.6048381272 a.u. Nuclear Repulsion Energy : 629.2206334004 a.u. ------------------------------------ Gradient Norm : 0.0000003852 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: -0.34059 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27843 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26026 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 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25564 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.35) ( 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: -0.21076 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05046 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00669 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.36) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.36) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03244 a.u. ( 1 S 4s : -0.16) ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.16) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.47) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.33) ( 4 C 3s : -0.48) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.34) ( 5 C 3s : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.18) ( 6 C 2p0 : -0.16) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.27) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.61) ( 10 C 3s : 0.61) ( 11 H 2s : 0.40) ( 12 H 2s : -0.40) ( 15 H 2s : 0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03443 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.62) ( 3 C 2s : 0.15) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.17) ( 4 C 2s : 0.15) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.17) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.23) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : -0.23) ( 7 C 2p+1: 0.18) ( 7 C 2p0 : 0.26) ( 8 C 2p+1: -0.18) ( 8 C 2p0 : 0.26) ( 9 C 2s : -0.16) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.19) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.19) ( 11 H 2s : -0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.18) ( 16 H 2s : 0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05454 a.u. ( 1 S 3p+1: 0.33) ( 2 S 3p+1: -0.33) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.20) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.37) ( 6 C 1p0 : 0.24) ( 6 C 2p0 : 0.37) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.44) ( 9 C 3s : -0.31) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.28) ( 10 C 3s : -0.31) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.28) ( 15 H 2s : 0.15) ( 16 H 2s : 0.15) Ground State Dipole Moment ---------------------------- X : -0.000042 a.u. -0.000107 Debye Y : 0.000040 a.u. 0.000103 Debye Z : -0.068870 a.u. -0.175050 Debye Total : 0.068870 a.u. 0.175050 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 1.674263104996 -1.415721024034 0.258055866253 S -1.674120317986 1.415720284379 0.257996005704 C 0.726562608373 0.026724955766 -0.035479949225 C -0.726615991647 -0.026860939688 -0.035493263055 C 1.559068189160 1.112209605738 -0.236428790832 C -1.559186838789 -1.112307140641 -0.236424073602 C 2.943439033528 0.783613755059 -0.165854617940 C -2.943518317274 -0.783559045637 -0.165834983790 C 3.160782550275 -0.547706787136 0.086784777375 C -3.160692659492 0.547796316250 0.086783112522 H 1.181401207463 2.113907625621 -0.448217411783 H -1.181610053873 -2.114044234606 -0.448196110857 H 3.747856697822 1.507425183702 -0.305602735345 H -3.748019646034 -1.507283092999 -0.305556941701 H 4.111216216451 -1.070451303406 0.184299104575 H -4.111072624355 1.070635694247 0.184303866543 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000002335357 0.000035333270 0.000117055270 S 0.000007712924 -0.000012909523 0.000117582630 C -0.000004497747 -0.000040348131 -0.000115914352 C -0.000019679528 0.000046594393 -0.000117162559 C -0.000008976497 -0.000000273601 -0.000002129364 C 0.000002823876 -0.000015306157 -0.000006499579 C -0.000005126992 -0.000008479640 0.000000251658 C 0.000004736888 0.000002832808 -0.000000578572 C 0.000015021208 -0.000000713627 -0.000004093039 C 0.000004203096 -0.000003511150 -0.000002984750 H -0.000002469316 0.000000417412 0.000004745763 H 0.000001070674 -0.000002893614 0.000003374589 H -0.000001412636 0.000001059300 -0.000000238859 H 0.000002093105 -0.000002674408 -0.000000958744 H 0.000001793366 0.000002593466 0.000004216091 H 0.000000390558 -0.000001748004 0.000004862603 *** Time spent in gradient calculation: 6.68 sec *** * Info * Energy : -1104.3842047268 a.u. * Info * Gradient : 6.188589e-05 a.u. (RMS) * Info * 1.276142e-04 a.u. (Max) * Info * Time : 11.83 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: 629.2169635998 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 241122 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_scf.h5 * Info * Overlap matrix computed in 0.01 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.383366441858 0.0000000000 0.03243975 0.00158491 0.00000000 2 -1104.384201873190 -0.0008354313 0.00429639 0.00030334 0.00973697 3 -1104.384192574531 0.0000092987 0.00916664 0.00068199 0.00705197 4 -1104.384204768891 -0.0000121944 0.00095347 0.00004039 0.00428406 5 -1104.384204856402 -0.0000000875 0.00049294 0.00002089 0.00055750 6 -1104.384204886655 -0.0000000303 0.00010451 0.00000422 0.00021673 7 -1104.384204887899 -0.0000000012 0.00004792 0.00000226 0.00007486 8 -1104.384204888234 -0.0000000003 0.00000671 0.00000030 0.00002331 9 -1104.384204888240 -0.0000000000 0.00000226 0.00000007 0.00000370 10 -1104.384204888240 0.0000000000 0.00000104 0.00000004 0.00000132 11 -1104.384204888241 -0.0000000000 0.00000035 0.00000002 0.00000059 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.01 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842048882 a.u. Electronic Energy : -1733.6011684880 a.u. Nuclear Repulsion Energy : 629.2169635998 a.u. ------------------------------------ Gradient Norm : 0.0000003514 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: -0.34057 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.30) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27844 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26025 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) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25564 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.35) ( 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: -0.21078 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05045 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00668 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.36) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.36) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03243 a.u. ( 1 S 4s : -0.16) ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.16) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.48) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.47) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.33) ( 5 C 3s : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.18) ( 6 C 2p0 : -0.16) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.27) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.61) ( 10 C 3s : 0.60) ( 11 H 2s : 0.39) ( 12 H 2s : -0.40) ( 15 H 2s : 0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03445 a.u. ( 1 S 3p+1: 0.61) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.62) ( 3 C 2s : 0.15) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.17) ( 4 C 2s : 0.15) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.17) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.23) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : -0.23) ( 7 C 2p+1: 0.18) ( 7 C 2p0 : 0.26) ( 8 C 2p+1: -0.18) ( 8 C 2p0 : 0.26) ( 9 C 2s : -0.15) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.19) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.19) ( 11 H 2s : -0.21) ( 12 H 2s : -0.20) ( 15 H 2s : 0.18) ( 16 H 2s : 0.19) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05452 a.u. ( 1 S 3p+1: 0.32) ( 2 S 3p+1: -0.32) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.20) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.37) ( 6 C 1p0 : 0.24) ( 6 C 2p0 : 0.37) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.44) ( 9 C 3s : -0.31) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.28) ( 10 C 3s : -0.31) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.28) ( 15 H 2s : 0.15) ( 16 H 2s : 0.15) Ground State Dipole Moment ---------------------------- X : 0.000112 a.u. 0.000285 Debye Y : -0.000080 a.u. -0.000204 Debye Z : -0.067995 a.u. -0.172827 Debye Total : 0.067995 a.u. 0.172827 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 1.667833176863 -1.423040827630 0.257312455053 S -1.668147279878 1.423055962057 0.257357707678 C 0.726734558756 0.023679552484 -0.036254154308 C -0.726721181761 -0.023474599107 -0.036224632111 C 1.564077868155 1.105383536974 -0.237329558322 C -1.563949394070 -1.105248862786 -0.237282321649 C 2.946974832180 0.770514657101 -0.166679662955 C -2.946885912019 -0.770515313071 -0.166651927464 C 3.158295280235 -0.561796288811 0.085732875460 C -3.158562902074 0.561738135739 0.085731249095 H 1.190919682472 2.108949164705 -0.448239794853 H -1.190683810156 -2.108781738280 -0.448156907156 H 3.754629144972 1.490670844514 -0.306650924426 H -3.754407281563 -1.490808983127 -0.306658134550 H 4.106328825990 -1.088732170037 0.184039264297 H -4.106690880284 1.088516733054 0.184003136795 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000023740441 0.000031114562 0.000137347271 S -0.000007795154 -0.000080557146 0.000134006064 C 0.000057817627 -0.000046387508 -0.000117572389 C -0.000021560897 0.000023257804 -0.000115478340 C -0.000032497174 -0.000002870395 -0.000073436633 C 0.000056760437 0.000005764560 -0.000072587574 C 0.000009694882 -0.000023972717 0.000059505766 C 0.000021137311 0.000062881341 0.000068386880 C 0.000024626473 0.000011386367 -0.000073253273 C -0.000085972171 0.000011168224 -0.000072524614 H -0.000002776802 0.000006483267 0.000044548485 H 0.000007946019 -0.000005177612 0.000047380238 H -0.000004347315 0.000000760635 -0.000018831153 H 0.000007067239 0.000005373217 -0.000018234323 H -0.000000546235 0.000004965657 0.000036208887 H -0.000005859885 -0.000004126844 0.000035848844 *** Time spent in gradient calculation: 6.60 sec *** * Info * Energy : -1104.3842048882 a.u. * Info * Gradient : 9.135653e-05 a.u. (RMS) * Info * 1.565498e-04 a.u. (Max) * Info * Time : 13.79 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: 629.2169635998 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 241122 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384204888241 0.0000000000 0.00000035 0.00000002 0.00000000 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 1 iterations. Time: 0.65 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842048882 a.u. Electronic Energy : -1733.6011684880 a.u. Nuclear Repulsion Energy : 629.2169635998 a.u. ------------------------------------ Gradient Norm : 0.0000003514 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: -0.34057 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.30) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27844 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.26) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26025 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) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25564 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.35) ( 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: -0.21078 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.27) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05045 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.26) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.26) ( 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: 0.00668 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.36) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.36) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03243 a.u. ( 1 S 4s : -0.16) ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.65) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.16) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.48) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.47) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.33) ( 5 C 3s : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 3s : 0.18) ( 6 C 2p0 : -0.16) ( 7 C 3s : 0.27) ( 7 C 2p-1: -0.17) ( 8 C 3s : -0.27) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.61) ( 10 C 3s : 0.60) ( 11 H 2s : 0.39) ( 12 H 2s : -0.40) ( 15 H 2s : 0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03445 a.u. ( 1 S 3p+1: 0.61) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.62) ( 3 C 2s : 0.15) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.17) ( 4 C 2s : 0.15) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.17) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.23) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : -0.23) ( 7 C 2p+1: 0.18) ( 7 C 2p0 : 0.26) ( 8 C 2p+1: -0.18) ( 8 C 2p0 : 0.26) ( 9 C 2s : -0.15) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.19) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.19) ( 11 H 2s : -0.21) ( 12 H 2s : -0.20) ( 15 H 2s : 0.18) ( 16 H 2s : 0.19) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05452 a.u. ( 1 S 3p+1: 0.32) ( 2 S 3p+1: -0.32) ( 3 C 2p-1: -0.20) ( 4 C 2p-1: 0.20) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.37) ( 6 C 1p0 : 0.24) ( 6 C 2p0 : 0.37) ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.44) ( 9 C 3s : -0.31) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.28) ( 10 C 3s : -0.31) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.28) ( 15 H 2s : 0.15) ( 16 H 2s : 0.15) Ground State Dipole Moment ---------------------------- X : 0.000112 a.u. 0.000285 Debye Y : -0.000080 a.u. -0.000204 Debye Z : -0.067995 a.u. -0.172827 Debye Total : 0.067995 a.u. 0.172827 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 1.667833176863 -1.423040827630 0.257312455053 S -1.668147279878 1.423055962057 0.257357707678 C 0.726734558756 0.023679552484 -0.036254154308 C -0.726721181761 -0.023474599107 -0.036224632111 C 1.564077868155 1.105383536974 -0.237329558322 C -1.563949394070 -1.105248862786 -0.237282321649 C 2.946974832180 0.770514657101 -0.166679662955 C -2.946885912019 -0.770515313071 -0.166651927464 C 3.158295280235 -0.561796288811 0.085732875460 C -3.158562902074 0.561738135739 0.085731249095 H 1.190919682472 2.108949164705 -0.448239794853 H -1.190683810156 -2.108781738280 -0.448156907156 H 3.754629144972 1.490670844514 -0.306650924426 H -3.754407281563 -1.490808983127 -0.306658134550 H 4.106328825990 -1.088732170037 0.184039264297 H -4.106690880284 1.088516733054 0.184003136795 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000023740441 0.000031114562 0.000137347271 S -0.000007795154 -0.000080557146 0.000134006085 C 0.000057817627 -0.000046387508 -0.000117572389 C -0.000021560897 0.000023257804 -0.000115478340 C -0.000032497174 -0.000002870395 -0.000073436633 C 0.000056760437 0.000005764560 -0.000072587574 C 0.000009694882 -0.000023972717 0.000059505766 C 0.000021137311 0.000062881341 0.000068386880 C 0.000024626473 0.000011386367 -0.000073253273 C -0.000085972171 0.000011168223 -0.000072524614 H -0.000002776802 0.000006483267 0.000044548485 H 0.000007946019 -0.000005177612 0.000047380238 H -0.000004347315 0.000000760635 -0.000018831153 H 0.000007067239 0.000005373217 -0.000018234323 H -0.000000546235 0.000004965657 0.000036208887 H -0.000005859885 -0.000004126844 0.000035848844 *** Time spent in gradient calculation: 6.75 sec *** * Info * Energy : -1104.3842048882 a.u. * Info * Gradient : 9.135653e-05 a.u. (RMS) * Info * 1.565498e-04 a.u. (Max) * Info * Time : 7.56 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: 629.3805455021 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 241192 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.374811613942 0.0000000000 0.44283795 0.02871407 0.00000000 2 -1104.383536455829 -0.0087248419 0.03917037 0.00176626 0.15099570 3 -1104.383630769480 -0.0000943137 0.04000752 0.00157980 0.06951206 4 -1104.383798464551 -0.0001676951 0.02005845 0.00136759 0.02952629 5 -1104.383849793051 -0.0000513285 0.00543805 0.00032586 0.01063411 6 -1104.383852845579 -0.0000030525 0.00288633 0.00011659 0.00354014 7 -1104.383853969363 -0.0000011238 0.00062234 0.00003274 0.00142572 8 -1104.383854020130 -0.0000000508 0.00011608 0.00000530 0.00034803 9 -1104.383854020934 -0.0000000008 0.00008848 0.00000423 0.00009219 10 -1104.383854022103 -0.0000000012 0.00000841 0.00000042 0.00004673 11 -1104.383854022113 -0.0000000000 0.00000286 0.00000010 0.00000612 12 -1104.383854022115 -0.0000000000 0.00000105 0.00000004 0.00000163 13 -1104.383854022114 0.0000000000 0.00000059 0.00000003 0.00000071 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 13 iterations. Time: 8.12 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3838540221 a.u. Electronic Energy : -1733.7643995242 a.u. Nuclear Repulsion Energy : 629.3805455021 a.u. ------------------------------------ Gradient Norm : 0.0000005937 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: -0.34133 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.30) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.30) ( 3 C 1p-1: 0.16) ( 4 C 1p-1: -0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27599 a.u. ( 3 C 1p0 : -0.25) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.25) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 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: -0.25953 a.u. ( 1 S 2p0 : -0.24) ( 1 S 3p0 : -0.33) ( 2 S 2p0 : 0.24) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : -0.20) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25613 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 : 0.19) ( 8 C 1p0 : 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21224 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : -0.20) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.21) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04919 a.u. ( 1 S 3p0 : -0.30) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.30) ( 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: 0.00474 a.u. ( 1 S 3p0 : 0.33) ( 2 S 3p0 : -0.33) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.16) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.24) ( 7 C 2p0 : 0.33) ( 8 C 1p0 : -0.24) ( 8 C 2p0 : -0.34) ( 9 C 1p0 : -0.25) ( 9 C 2p-1: -0.16) ( 9 C 2p0 : -0.35) ( 10 C 1p0 : 0.25) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.35) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03077 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.63) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.54) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.33) ( 4 C 3s : -0.54) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.33) ( 5 C 2p0 : 0.20) ( 6 C 2p0 : -0.20) ( 7 C 3s : 0.24) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.16) ( 8 C 3s : -0.24) ( 8 C 2p-1: -0.19) ( 8 C 2p0 : 0.16) ( 9 C 3s : -0.56) ( 10 C 3s : 0.57) ( 11 H 2s : 0.33) ( 12 H 2s : -0.32) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03468 a.u. ( 1 S 3p+1: 0.60) ( 2 S 3p+1: -0.59) ( 3 C 2s : 0.15) ( 3 C 3s : 0.63) ( 3 C 2p+1: 0.26) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.21) ( 5 C 2p0 : -0.26) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.21) ( 6 C 2p0 : -0.26) ( 7 C 1p0 : 0.17) ( 7 C 2p+1: 0.15) ( 7 C 2p0 : 0.31) ( 8 C 1p0 : 0.17) ( 8 C 2p+1: -0.15) ( 8 C 2p0 : 0.31) ( 9 C 3s : -0.59) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.21) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.21) ( 11 H 2s : -0.17) ( 12 H 2s : -0.18) ( 15 H 2s : 0.18) ( 16 H 2s : 0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05504 a.u. ( 1 S 3p+1: 0.38) ( 2 S 3p+1: -0.38) ( 3 C 3s : 0.16) ( 3 C 2p-1: -0.24) ( 4 C 3s : 0.16) ( 4 C 2p-1: 0.24) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.36) ( 6 C 1p0 : 0.24) ( 6 C 2p0 : 0.36) ( 7 C 1p0 : -0.25) ( 7 C 2p0 : -0.41) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.41) ( 9 C 3s : -0.37) ( 9 C 2p-1: 0.19) ( 9 C 2p0 : 0.25) ( 10 C 3s : -0.37) ( 10 C 2p-1: -0.19) ( 10 C 2p0 : 0.25) ( 15 H 2s : 0.20) ( 16 H 2s : 0.19) Ground State Dipole Moment ---------------------------- X : -0.000229 a.u. -0.000582 Debye Y : 0.000119 a.u. 0.000301 Debye Z : -0.041795 a.u. -0.106233 Debye Total : 0.041796 a.u. 0.106235 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 1.658227762503 -1.401314261036 0.334573380769 S -1.657885791114 1.401398517516 0.334484523708 C 0.726755122807 0.020392529727 -0.084903789227 C -0.726848824331 -0.020573373936 -0.084943339384 C 1.568713665333 1.095224809139 -0.302930305988 C -1.568986567725 -1.095295344660 -0.302981885319 C 2.949144100981 0.766411628758 -0.177330790958 C -2.949407215652 -0.766466026961 -0.177396463191 C 3.153175449855 -0.550317529004 0.151445618269 C -3.152812432686 0.550368633758 0.151384179551 H 1.201209107270 2.088220614545 -0.567095123435 H -1.201590950821 -2.088332064250 -0.567143094765 H 3.760289122020 1.480401382621 -0.328291632783 H -3.760719924989 -1.480279491716 -0.328334669912 H 4.097976857231 -1.069305824862 0.306658064127 H -4.097486948841 1.069564866170 0.306631464057 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000243929636 0.000458622749 0.002140342282 S 0.000297715268 -0.000364624159 0.002154450853 C -0.000595083881 -0.001502134077 -0.003303589943 C 0.000554408003 0.001539280315 -0.003304756149 C 0.000111291781 0.000382040128 0.001651464398 C -0.000160695984 -0.000342393181 0.001658457345 C 0.000023403182 -0.000152904223 -0.000416315814 C -0.000119837581 0.000052400960 -0.000435770442 C 0.000127467013 0.000193574850 -0.000730385279 C 0.000013727743 -0.000244662730 -0.000743927170 H 0.000111735839 0.000116368770 0.000334017892 H -0.000124373672 -0.000116369506 0.000332432648 H -0.000026441578 0.000038909698 0.000140840978 H 0.000018389017 -0.000052080965 0.000136630245 H -0.000078684564 0.000006483935 0.000191049816 H 0.000090929165 -0.000012601014 0.000190111435 *** Time spent in gradient calculation: 6.73 sec *** * Info * Energy : -1104.3838540221 a.u. * Info * Gradient : 1.670121e-03 a.u. (RMS) * Info * 3.687569e-03 a.u. (Max) * Info * Time : 15.01 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: 629.3004428561 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 241269 points generated in 0.16 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.378541520697 0.0000000000 0.33148947 0.01959311 0.00000000 2 -1104.383481736781 -0.0049402161 0.02844448 0.00126197 0.11255552 3 -1104.383588824089 -0.0001070873 0.02248099 0.00083811 0.04977469 4 -1104.383645371174 -0.0000565471 0.00970347 0.00048376 0.01862969 5 -1104.383656211780 -0.0000108406 0.00452698 0.00030259 0.00644460 6 -1104.383658297209 -0.0000020854 0.00248894 0.00014751 0.00297013 7 -1104.383659133083 -0.0000008359 0.00057546 0.00002429 0.00127864 8 -1104.383659179970 -0.0000000469 0.00015631 0.00000700 0.00038301 9 -1104.383659182899 -0.0000000029 0.00005392 0.00000268 0.00007280 10 -1104.383659183276 -0.0000000004 0.00000797 0.00000030 0.00002783 11 -1104.383659183283 -0.0000000000 0.00000340 0.00000014 0.00000506 12 -1104.383659183286 -0.0000000000 0.00000051 0.00000002 0.00000146 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.46 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3836591833 a.u. Electronic Energy : -1733.6841020394 a.u. Nuclear Repulsion Energy : 629.3004428561 a.u. ------------------------------------ Gradient Norm : 0.0000005067 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: -0.34176 a.u. ( 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: -0.27384 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: -0.25885 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 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25658 a.u. ( 1 S 2p0 : -0.24) ( 1 S 3p0 : -0.33) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.34) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : 0.21) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21368 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.19) ( 5 C 1p0 : 0.19) ( 6 C 1p0 : -0.19) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.21) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04781 a.u. ( 1 S 3p0 : -0.30) ( 2 S 3p0 : -0.30) ( 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 : -0.24) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.24) ( 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: 0.00253 a.u. ( 1 S 3p0 : 0.35) ( 2 S 3p0 : -0.35) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.19) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.19) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.31) ( 8 C 1p0 : -0.22) ( 8 C 2p0 : -0.31) ( 9 C 1p0 : -0.24) ( 9 C 2p-1: -0.18) ( 9 C 2p0 : -0.33) ( 10 C 1p0 : 0.24) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.33) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03124 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.63) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.61) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.60) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.32) ( 4 C 3s : -0.59) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.32) ( 5 C 2p0 : 0.20) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.22) ( 7 C 2p-1: -0.20) ( 7 C 2p0 : -0.17) ( 8 C 3s : -0.22) ( 8 C 2p-1: -0.20) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.55) ( 9 C 2p0 : 0.15) ( 10 C 3s : 0.54) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.29) ( 12 H 2s : -0.29) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03379 a.u. ( 1 S 3p+1: 0.56) ( 2 S 3p+1: -0.57) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.63) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.18) ( 5 C 2p0 : -0.29) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.18) ( 6 C 2p0 : -0.29) ( 7 C 1p0 : 0.19) ( 7 C 2p0 : 0.35) ( 8 C 1p0 : 0.19) ( 8 C 2p0 : 0.35) ( 9 C 3s : -0.56) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.23) ( 10 C 3s : -0.57) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.23) ( 11 H 2s : -0.15) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05674 a.u. ( 1 S 3p+1: 0.43) ( 2 S 3p+1: -0.43) ( 3 C 3s : 0.20) ( 3 C 2p-1: -0.26) ( 4 C 3s : 0.20) ( 4 C 2p-1: 0.26) ( 5 C 1p0 : 0.22) ( 5 C 2p-1: 0.15) ( 5 C 2p0 : 0.34) ( 6 C 1p0 : 0.22) ( 6 C 2p-1: -0.15) ( 6 C 2p0 : 0.34) ( 7 C 1p0 : -0.23) ( 7 C 2p-1: -0.16) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.23) ( 8 C 2p-1: 0.16) ( 8 C 2p0 : -0.37) ( 9 C 3s : -0.44) ( 9 C 2p-1: 0.21) ( 9 C 2p0 : 0.22) ( 10 C 3s : -0.44) ( 10 C 2p-1: -0.21) ( 10 C 2p0 : 0.22) ( 15 H 2s : 0.23) ( 16 H 2s : 0.23) Ground State Dipole Moment ---------------------------- X : 0.000380 a.u. 0.000966 Debye Y : -0.000121 a.u. -0.000307 Debye Z : -0.052996 a.u. -0.134703 Debye Total : 0.052998 a.u. 0.134707 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 1.654304303343 -1.385043548985 0.395595933511 S -1.654489987403 1.384758098378 0.395582913377 C 0.727325131402 0.017606085924 -0.093017565472 C -0.727290575896 -0.017827272880 -0.093018914217 C 1.571891024153 1.080676757863 -0.352861303839 C -1.571705672348 -1.080957430459 -0.352911155319 C 2.950275621946 0.760670483906 -0.187132432484 C -2.949925541377 -0.760264517083 -0.187076508044 C 3.150869971485 -0.538712835135 0.207048753895 C -3.151360999953 0.538985490538 0.207079209657 H 1.207226447006 2.058184236459 -0.672918838578 H -1.207191686595 -2.058530968952 -0.672959194442 H 3.763292479005 1.467200993576 -0.361486841260 H -3.762897368235 -1.466812894678 -0.361477204179 H 4.094088566463 -1.049065122049 0.397112814642 H -4.094659187871 1.049242734197 0.397073727500 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000109791446 0.000362126735 0.001090165542 S -0.000203660118 -0.000503271626 0.001056405312 C -0.000910808242 -0.002158944196 -0.002295404496 C 0.000905160419 0.002090082504 -0.002298300314 C -0.000006576743 0.000374816647 0.000857144888 C 0.000106038864 -0.000546899715 0.000801981796 C -0.000211305476 -0.000233309300 0.000033719307 C 0.000462286165 0.000468960621 0.000090479610 C 0.000449166547 0.000227235766 0.000167499498 C -0.000728579018 -0.000116114309 0.000210569341 H 0.000112725217 0.000056325532 -0.000040137822 H -0.000086860860 -0.000066779571 -0.000042966402 H -0.000041680532 -0.000011053784 -0.000015119193 H 0.000066040400 0.000038030284 -0.000007651508 H -0.000047519260 -0.000002906996 0.000187730819 H 0.000025710643 0.000021805191 0.000194553506 *** Time spent in gradient calculation: 6.62 sec *** * Info * Energy : -1104.3836591833 a.u. * Info * Gradient : 1.306917e-03 a.u. (RMS) * Info * 3.280167e-03 a.u. (Max) * Info * Time : 14.26 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: 629.1844978339 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 241233 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382278664271 0.0000000000 0.25592854 0.01490173 0.00000000 2 -1104.383476650836 -0.0011979866 0.02021360 0.00112597 0.08500295 3 -1104.383537470423 -0.0000608196 0.01550361 0.00054789 0.03252816 4 -1104.383564053182 -0.0000265828 0.00659516 0.00027855 0.01200346 5 -1104.383568723019 -0.0000046698 0.00315785 0.00020761 0.00393979 6 -1104.383569591613 -0.0000008686 0.00200806 0.00012293 0.00214411 7 -1104.383570148295 -0.0000005567 0.00029877 0.00001586 0.00094954 8 -1104.383570159147 -0.0000000109 0.00008674 0.00000349 0.00020423 9 -1104.383570159883 -0.0000000007 0.00004967 0.00000172 0.00006133 10 -1104.383570160255 -0.0000000004 0.00000471 0.00000016 0.00002937 11 -1104.383570160259 -0.0000000000 0.00000281 0.00000014 0.00000347 12 -1104.383570160260 -0.0000000000 0.00000052 0.00000002 0.00000151 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.68 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3835701603 a.u. Electronic Energy : -1733.5680679942 a.u. Nuclear Repulsion Energy : 629.1844978339 a.u. ------------------------------------ Gradient Norm : 0.0000005219 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: -0.34266 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.29) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) ( 3 C 1p-1: 0.15) ( 4 C 1p-1: -0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27165 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 : 0.16) ( 8 C 1p0 : 0.17) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25834 a.u. ( 1 S 2p0 : -0.23) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.19) ( 6 C 1p0 : -0.20) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25719 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : -0.23) ( 2 S 3p0 : -0.32) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : 0.19) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : 0.18) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21480 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.19) ( 5 C 1p0 : 0.19) ( 6 C 1p0 : -0.19) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.21) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04645 a.u. ( 1 S 3p-1: -0.16) ( 1 S 3p0 : -0.29) ( 2 S 3p-1: 0.16) ( 2 S 3p0 : -0.29) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.20) ( 5 C 2p0 : -0.23) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.23) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00108 a.u. ( 1 S 3p0 : 0.35) ( 2 S 3p0 : -0.35) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.21) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.29) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.30) ( 9 C 1p0 : -0.24) ( 9 C 2p-1: -0.19) ( 9 C 2p0 : -0.32) ( 10 C 1p0 : 0.24) ( 10 C 2p-1: -0.19) ( 10 C 2p0 : 0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03127 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.64) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.63) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.31) ( 4 C 3s : -0.67) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.32) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.20) ( 7 C 3s : 0.21) ( 7 C 2p-1: -0.21) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.21) ( 8 C 2p-1: -0.22) ( 8 C 2p0 : 0.17) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.56) ( 10 C 2p0 : -0.15) ( 11 H 2s : 0.27) ( 12 H 2s : -0.26) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03359 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.64) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.60) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : -0.30) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : -0.31) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.36) ( 8 C 1p0 : 0.20) ( 8 C 2p0 : 0.37) ( 9 C 3s : -0.57) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.23) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.16) ( 10 C 2p0 : -0.24) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05689 a.u. ( 1 S 3p+1: 0.45) ( 2 S 3p+1: -0.45) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.27) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.27) ( 5 C 1p0 : 0.21) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.33) ( 6 C 1p0 : 0.21) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.33) ( 7 C 1p0 : -0.22) ( 7 C 2p-1: -0.17) ( 7 C 2p0 : -0.36) ( 8 C 1p0 : -0.22) ( 8 C 2p-1: 0.17) ( 8 C 2p0 : -0.36) ( 9 C 3s : -0.47) ( 9 C 2p-1: 0.22) ( 9 C 2p0 : 0.20) ( 10 C 3s : -0.47) ( 10 C 2p-1: -0.22) ( 10 C 2p0 : 0.20) ( 15 H 2s : 0.25) ( 16 H 2s : 0.24) Ground State Dipole Moment ---------------------------- X : -0.000877 a.u. -0.002230 Debye Y : 0.000172 a.u. 0.000438 Debye Z : -0.079878 a.u. -0.203030 Debye Total : 0.079883 a.u. 0.203043 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 1.654868438544 -1.368072712383 0.463286044611 S -1.655114824558 1.368998021666 0.463460325787 C 0.727928164952 0.019836517886 -0.064156926427 C -0.728013757969 -0.018563046923 -0.064029209517 C 1.571459946915 1.070758557304 -0.370749796950 C -1.571769428263 -1.069460709084 -0.370454666531 C 2.951064443019 0.755486118006 -0.204693236547 C -2.952018725403 -0.756779714580 -0.204927815110 C 3.150044550312 -0.531435947117 0.230197400407 C -3.149227771684 0.530421161871 0.230003564119 H 1.203928346525 2.034210155255 -0.727899133881 H -1.203456489822 -2.032583614945 -0.727609756359 H 3.764591426099 1.452010929317 -0.413933418815 H -3.765348523041 -1.453620957694 -0.414105081672 H 4.094388257353 -1.039427734012 0.421272259708 H -4.093556004301 1.038316364685 0.421230059303 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000108450044 -0.000088371868 0.001273210000 S 0.000342313266 0.000387158049 0.001369356804 C -0.000199904486 -0.001572096587 -0.001552878219 C 0.000327831832 0.001747764629 -0.001525027263 C 0.000264455400 -0.000094048693 0.000366879038 C -0.000535652794 0.000665811163 0.000573846652 C 0.000363826102 0.000651121945 0.000332772276 C -0.001092690284 -0.001308126099 0.000144282499 C -0.000582480342 0.000334512658 0.000053944926 C 0.001313707376 -0.000635129477 -0.000078203881 H 0.000100316451 -0.000045502659 -0.000245430126 H -0.000171069843 0.000087170819 -0.000229790540 H 0.000036669260 0.000050000671 -0.000096624516 H -0.000111938426 -0.000121223053 -0.000117522117 H -0.000072694044 -0.000068469072 -0.000129756947 H 0.000125989089 0.000009208265 -0.000153274125 *** Time spent in gradient calculation: 6.64 sec *** * Info * Energy : -1104.3835701603 a.u. * Info * Gradient : 1.170777e-03 a.u. (RMS) * Info * 2.342619e-03 a.u. (Max) * Info * Time : 14.48 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: 629.0540041919 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 241326 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384487550599 0.0000000000 0.25424827 0.01465216 0.00000000 2 -1104.383343830602 0.0011437200 0.02158185 0.00106344 0.08304740 3 -1104.383335023317 0.0000088073 0.02776033 0.00136042 0.03320521 4 -1104.383428393669 -0.0000933704 0.01013320 0.00060446 0.01635802 5 -1104.383440725737 -0.0000123321 0.00396461 0.00022291 0.00624460 6 -1104.383442589974 -0.0000018642 0.00138406 0.00005345 0.00190407 7 -1104.383442820712 -0.0000002307 0.00034246 0.00001279 0.00066640 8 -1104.383442836432 -0.0000000157 0.00010291 0.00000359 0.00022369 9 -1104.383442837860 -0.0000000014 0.00003080 0.00000104 0.00005939 10 -1104.383442837991 -0.0000000001 0.00000692 0.00000032 0.00002339 11 -1104.383442837996 -0.0000000000 0.00000456 0.00000022 0.00000526 12 -1104.383442837998 -0.0000000000 0.00000057 0.00000002 0.00000235 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.94 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3834428380 a.u. Electronic Energy : -1733.4374470299 a.u. Nuclear Repulsion Energy : 629.0540041919 a.u. ------------------------------------ Gradient Norm : 0.0000005740 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: -0.34242 a.u. ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.29) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27024 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.15) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25768 a.u. ( 1 S 1p0 : -0.16) ( 1 S 2p0 : -0.28) ( 1 S 3p-1: -0.15) ( 1 S 3p0 : -0.39) ( 2 S 2p0 : 0.18) ( 2 S 3p0 : 0.24) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.16) ( 7 C 1p0 : 0.23) ( 7 C 2p0 : 0.16) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25740 a.u. ( 1 S 2p0 : -0.18) ( 1 S 3p0 : -0.25) ( 2 S 1p0 : -0.16) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.39) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.17) ( 8 C 1p0 : 0.23) ( 8 C 2p0 : 0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21624 a.u. ( 3 C 1p0 : 0.24) ( 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: -0.04547 a.u. ( 1 S 3p-1: -0.17) ( 1 S 3p0 : -0.29) ( 2 S 3p-1: 0.17) ( 2 S 3p0 : -0.29) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00023 a.u. ( 1 S 3p0 : 0.35) ( 2 S 3p0 : -0.35) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.31) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.31) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03195 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.60) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.72) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.31) ( 4 C 3s : -0.68) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.20) ( 6 C 2p0 : -0.22) ( 7 C 3s : 0.20) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.17) ( 8 C 3s : -0.20) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.19) ( 9 C 3s : -0.55) ( 9 C 2p0 : 0.15) ( 10 C 3s : 0.51) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.24) ( 12 H 2s : -0.25) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03443 a.u. ( 1 S 3p+1: 0.53) ( 2 S 3p+1: -0.56) ( 3 C 3s : 0.59) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.63) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.33) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.31) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.20) ( 8 C 2p0 : 0.37) ( 9 C 3s : -0.54) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.57) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.17) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05698 a.u. ( 1 S 3p+1: 0.47) ( 2 S 3p+1: -0.47) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.27) ( 4 C 3s : 0.20) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.21) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.21) ( 7 C 2p-1: -0.18) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.21) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.35) ( 9 C 3s : -0.50) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.50) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.19) ( 15 H 2s : 0.26) ( 16 H 2s : 0.26) Ground State Dipole Moment ---------------------------- X : 0.001348 a.u. 0.003426 Debye Y : -0.000142 a.u. -0.000361 Debye Z : -0.109408 a.u. -0.278087 Debye Total : 0.109416 a.u. 0.278108 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 1.663411336708 -1.351018894237 0.526895831005 S -1.662226161027 1.349238440194 0.526207402713 C 0.728509518471 0.022550761754 -0.022682359926 C -0.728638997961 -0.025736839110 -0.023142962064 C 1.565553664476 1.063330793543 -0.374868207146 C -1.565469461676 -1.066401731223 -0.375735144269 C 2.946912369083 0.745292408622 -0.227005105588 C -2.945335266667 -0.742499312257 -0.226669770963 C 3.156641488776 -0.528886270415 0.239638479728 C -3.157718697239 0.531259122072 0.239868929899 H 1.191721123432 2.015448798899 -0.755021644808 H -1.193564304028 -2.019332491190 -0.755909629976 H 3.757545805588 1.433033051514 -0.472987662741 H -3.756758508486 -1.429176288572 -0.472656950138 H 4.104694234232 -1.033159424753 0.422749724506 H -4.105538557814 1.036175953733 0.422755046558 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000368181123 0.000914312104 0.001214140683 S -0.000781562175 -0.001361262619 0.001020775357 C 0.000514594151 -0.000604426803 -0.001289181973 C -0.000927702069 0.000301218315 -0.001368451291 C -0.000412871333 0.000779925878 -0.000169814979 C 0.000902866407 -0.001993607051 -0.000632955682 C -0.001005684875 -0.000664868419 0.000521931983 C 0.002457370915 0.001932494579 0.000939094915 C 0.000823142465 -0.000514779490 0.000300467200 C -0.002135238832 0.001056739644 0.000546888052 H -0.000150367178 -0.000020497079 -0.000248336136 H 0.000282379268 -0.000074493206 -0.000289482164 H -0.000076433054 -0.000109582223 -0.000032924309 H 0.000230514705 0.000239305554 0.000013657791 H 0.000098812767 -0.000213085750 -0.000296372130 H -0.000188178329 0.000332762261 -0.000242667515 *** Time spent in gradient calculation: 6.66 sec *** * Info * Energy : -1104.3834428380 a.u. * Info * Gradient : 1.524502e-03 a.u. (RMS) * Info * 3.264216e-03 a.u. (Max) * Info * Time : 14.76 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: 628.9790769257 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 241323 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.381628251750 0.0000000000 0.06927522 0.00445544 0.00000000 2 -1104.383425724494 -0.0017974727 0.00874643 0.00037314 0.02541812 3 -1104.383414984356 0.0000107401 0.01317109 0.00054405 0.01292519 4 -1104.383437971304 -0.0000229869 0.00326713 0.00020878 0.00688573 5 -1104.383439071709 -0.0000011004 0.00163939 0.00009123 0.00185302 6 -1104.383439422952 -0.0000003512 0.00026436 0.00000860 0.00073336 7 -1104.383439429218 -0.0000000063 0.00015654 0.00000729 0.00019623 8 -1104.383439432671 -0.0000000035 0.00002833 0.00000130 0.00007753 9 -1104.383439432778 -0.0000000001 0.00001102 0.00000043 0.00002013 10 -1104.383439432793 -0.0000000000 0.00000428 0.00000015 0.00000690 11 -1104.383439432796 -0.0000000000 0.00000130 0.00000006 0.00000230 12 -1104.383439432796 -0.0000000000 0.00000055 0.00000002 0.00000078 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.39 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3834394328 a.u. Electronic Energy : -1733.3625163585 a.u. Nuclear Repulsion Energy : 628.9790769257 a.u. ------------------------------------ Gradient Norm : 0.0000005517 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: -0.34263 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27008 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25771 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.23) ( 2 S 3p0 : 0.31) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : -0.19) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25747 a.u. ( 1 S 2p0 : -0.23) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.34) ( 5 C 1p0 : 0.19) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.15) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21621 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04520 a.u. ( 1 S 3p-1: -0.17) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.17) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00036 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.35) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03177 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.69) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.20) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.20) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.54) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.25) ( 12 H 2s : -0.25) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03414 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.55) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.33) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.32) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.20) ( 8 C 2p0 : 0.37) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.16) ( 10 C 2p0 : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05703 a.u. ( 1 S 3p+1: 0.47) ( 2 S 3p+1: -0.47) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.21) ( 7 C 2p-1: -0.18) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.21) ( 8 C 2p-1: 0.18) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.50) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.50) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : 0.000128 a.u. 0.000324 Debye Y : -0.000181 a.u. -0.000461 Debye Z : -0.095991 a.u. -0.243984 Debye Total : 0.095991 a.u. 0.243985 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 1.659885315988 -1.350156725669 0.524729310542 S -1.660647542307 1.350317246490 0.524936362498 C 0.728613665218 0.021191567167 -0.035770871129 C -0.728499805015 -0.020391324420 -0.035643510129 C 1.569913185052 1.059852233766 -0.384632248526 C -1.569610720909 -1.059192904289 -0.384459028289 C 2.951091053404 0.745105775577 -0.228275306295 C -2.951054507560 -0.745447842952 -0.228262327597 C 3.154611714903 -0.526452485592 0.247809827729 C -3.155066217267 0.526038652112 0.247780512410 H 1.198595353324 2.012494603234 -0.765710316028 H -1.197829336098 -2.011654054493 -0.765511077204 H 3.763259368912 1.433082050143 -0.468640520963 H -3.762845846248 -1.433859700131 -0.468683079858 H 4.100925350229 -1.027886067186 0.446584592975 H -4.101602397218 1.027081801590 0.446489562321 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000053422053 0.000699068571 0.001099556553 S -0.000061719988 -0.000773352109 0.001093923455 C -0.000190931176 -0.001305518536 -0.001383405449 C 0.000335326948 0.001300131201 -0.001364993311 C 0.000022062727 -0.000155136129 0.000366099391 C -0.000031329741 0.000311114336 0.000423788158 C 0.000093594271 -0.000010368747 -0.000269885290 C -0.000191811686 -0.000057417315 -0.000285468250 C 0.000120266426 0.000038321280 0.000306189998 C -0.000124629179 -0.000048640793 0.000286754745 H -0.000016690226 -0.000072123168 -0.000057422297 H 0.000013144290 0.000088152805 -0.000045993873 H 0.000029950059 -0.000018341750 -0.000019014248 H -0.000045023578 0.000015159486 -0.000017383290 H 0.000029671274 0.000004844897 -0.000070001286 H -0.000035291312 -0.000015813773 -0.000077520673 *** Time spent in gradient calculation: 6.93 sec *** * Info * Energy : -1104.3834394328 a.u. * Info * Gradient : 8.553184e-04 a.u. (RMS) * Info * 1.914678e-03 a.u. (Max) * Info * Time : 14.47 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: 629.1485443820 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 241313 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383734333056 0.0000000000 0.03307752 0.00178854 0.00000000 2 -1104.383398383701 0.0003359494 0.00372908 0.00015697 0.01193776 3 -1104.383396355308 0.0000020284 0.00581799 0.00025037 0.00564742 4 -1104.383400612856 -0.0000042575 0.00115016 0.00007373 0.00264150 5 -1104.383400725682 -0.0000001128 0.00073200 0.00004768 0.00092639 6 -1104.383400796692 -0.0000000710 0.00020435 0.00000928 0.00037774 7 -1104.383400801515 -0.0000000048 0.00009216 0.00000395 0.00013269 8 -1104.383400802731 -0.0000000012 0.00001176 0.00000043 0.00004613 9 -1104.383400802747 -0.0000000000 0.00000456 0.00000015 0.00000971 10 -1104.383400802750 -0.0000000000 0.00000231 0.00000010 0.00000327 11 -1104.383400802751 -0.0000000000 0.00000061 0.00000002 0.00000132 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.04 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3834008028 a.u. Electronic Energy : -1733.5319451848 a.u. Nuclear Repulsion Energy : 629.1485443820 a.u. ------------------------------------ Gradient Norm : 0.0000006111 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: -0.34298 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26971 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25773 a.u. ( 1 S 2p0 : -0.21) ( 1 S 3p0 : -0.29) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.17) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : 0.17) ( 8 C 1p0 : -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25758 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p0 : -0.36) ( 2 S 2p0 : -0.21) ( 2 S 3p0 : -0.30) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : 0.18) ( 7 C 1p0 : 0.21) ( 8 C 1p0 : 0.17) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21617 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04507 a.u. ( 1 S 3p-1: -0.17) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.17) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00052 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.35) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03153 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.63) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.69) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.70) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.20) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.17) ( 10 C 3s : 0.54) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.25) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03402 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.32) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.32) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.37) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.56) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.17) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05688 a.u. ( 1 S 3p+1: 0.47) ( 2 S 3p+1: -0.47) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.21) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.21) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.21) ( 7 C 2p-1: -0.18) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.21) ( 8 C 2p-1: 0.18) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.50) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.50) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : -0.000210 a.u. -0.000535 Debye Y : 0.000180 a.u. 0.000456 Debye Z : -0.091265 a.u. -0.231972 Debye Total : 0.091265 a.u. 0.231973 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 1.656525282248 -1.348860274365 0.527120842210 S -1.655917286718 1.348835125451 0.527027854642 C 0.728367370048 0.021317591307 -0.041379204456 C -0.728541211341 -0.021853580556 -0.041492368721 C 1.569572856558 1.060134369600 -0.390545288653 C -1.569951704008 -1.060534649939 -0.390704645956 C 2.949877384226 0.745609555944 -0.226937866939 C -2.950104805540 -0.745449405746 -0.227024820139 C 3.151441272156 -0.525186741236 0.252065215798 C -3.150974923167 0.525472425801 0.251974707545 H 1.199396126913 2.012224801600 -0.774237762970 H -1.200078058126 -2.012757985784 -0.774380393165 H 3.763005828355 1.433276526872 -0.464877621236 H -3.763552076347 -1.432764261571 -0.464899425501 H 4.097050985003 -1.025623664503 0.456493852604 H -4.096379024946 1.026273096261 0.456438992802 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000142524064 0.000249738456 0.001441113226 S 0.000184270231 -0.000139963889 0.001474673383 C 0.000133634524 -0.001084257330 -0.001340789690 C -0.000245294465 0.001116717826 -0.001358033473 C 0.000067452900 0.000319317014 0.000005726055 C -0.000098166885 -0.000386719448 -0.000023993616 C -0.000056943803 0.000018552765 -0.000077413688 C 0.000044268137 -0.000051229311 -0.000085495227 C -0.000244852096 0.000080171823 0.000052380236 C 0.000348303344 -0.000106603051 0.000041345242 H 0.000001240819 0.000021564425 -0.000043994334 H -0.000006038974 -0.000032371292 -0.000050249635 H -0.000017661274 0.000019675105 0.000008403382 H 0.000020384487 -0.000028047214 0.000005110072 H -0.000031600208 -0.000028796250 -0.000033041614 H 0.000043533889 0.000032162603 -0.000031125112 *** Time spent in gradient calculation: 6.74 sec *** * Info * Energy : -1104.3834008028 a.u. * Info * Gradient : 8.305304e-04 a.u. (RMS) * Info * 1.775242e-03 a.u. (Max) * Info * Time : 13.94 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: 629.0437639471 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 241316 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383201809410 0.0000000000 0.02200920 0.00160347 0.00000000 2 -1104.383380258534 -0.0001784491 0.00190663 0.00007421 0.00773433 3 -1104.383380088272 0.0000001703 0.00264733 0.00011794 0.00261759 4 -1104.383380968143 -0.0000008799 0.00053791 0.00002212 0.00112806 5 -1104.383380991641 -0.0000000235 0.00035002 0.00002057 0.00048742 6 -1104.383381005841 -0.0000000142 0.00016049 0.00001023 0.00020996 7 -1104.383381009186 -0.0000000033 0.00004597 0.00000212 0.00008398 8 -1104.383381009497 -0.0000000003 0.00000672 0.00000025 0.00002676 9 -1104.383381009504 -0.0000000000 0.00000265 0.00000008 0.00000471 10 -1104.383381009504 0.0000000000 0.00000108 0.00000005 0.00000192 11 -1104.383381009505 -0.0000000000 0.00000040 0.00000002 0.00000066 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.85 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833810095 a.u. Electronic Energy : -1733.4271449566 a.u. Nuclear Repulsion Energy : 629.0437639471 a.u. ------------------------------------ Gradient Norm : 0.0000004043 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: -0.34282 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26961 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25762 a.u. ( 1 S 2p0 : -0.23) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : 0.24) ( 2 S 3p0 : 0.33) ( 5 C 1p0 : 0.19) ( 6 C 1p0 : -0.20) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25756 a.u. ( 1 S 2p0 : -0.24) ( 1 S 3p0 : -0.33) ( 2 S 2p0 : -0.23) ( 2 S 3p0 : -0.33) ( 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: -0.21642 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04497 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00069 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.35) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03161 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.70) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03425 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.32) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.32) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.16) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05688 a.u. ( 1 S 3p+1: 0.47) ( 2 S 3p+1: -0.47) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.21) ( 7 C 2p-1: -0.18) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.21) ( 8 C 2p-1: 0.18) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : -0.000016 a.u. -0.000040 Debye Y : 0.000006 a.u. 0.000015 Debye Z : -0.091961 a.u. -0.233742 Debye Total : 0.091961 a.u. 0.233742 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 1.658003590839 -1.347211813365 0.532331249382 S -1.658031613087 1.347248682626 0.532263550256 C 0.728611513912 0.020808963179 -0.039348514205 C -0.728648753856 -0.020800129404 -0.039363592218 C 1.570186690013 1.057942839746 -0.392091964518 C -1.570225008063 -1.057932701600 -0.392111098191 C 2.950784464577 0.744526249694 -0.228164471540 C -2.950823482199 -0.744511338040 -0.228207987192 C 3.153165553548 -0.525165385455 0.253320583134 C -3.153187315549 0.525174601854 0.253298751899 H 1.199779774484 2.009089550268 -0.777827561185 H -1.199815966969 -2.009084704781 -0.777831585961 H 3.763537250375 1.431879201457 -0.468306025283 H -3.763579815945 -1.431855488132 -0.468362809717 H 4.098983389685 -1.024882036247 0.458634633625 H -4.099002420017 1.024891364261 0.458622914054 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000016636176 0.000599568874 0.001387968849 S 0.000018786317 -0.000593326046 0.001384452928 C -0.000019128227 -0.001286631569 -0.001359999312 C 0.000017016165 0.001286363654 -0.001358933017 C 0.000010031446 -0.000017795769 -0.000028014382 C -0.000012369659 0.000018523443 -0.000026873849 C -0.000008581588 0.000025552228 0.000070784040 C 0.000005671043 -0.000027355521 0.000066322128 C 0.000032103443 -0.000026021421 -0.000051887452 C -0.000026993529 0.000021655553 -0.000048014481 H -0.000004158740 -0.000010863392 -0.000019493682 H 0.000003758711 0.000010860192 -0.000019588097 H 0.000000872177 0.000008424923 0.000028835147 H -0.000001029542 -0.000008424206 0.000027729042 H 0.000005089245 -0.000005578246 -0.000034673661 H -0.000004434381 0.000005045635 -0.000033768936 *** Time spent in gradient calculation: 6.80 sec *** * Info * Energy : -1104.3833810095 a.u. * Info * Gradient : 8.510611e-04 a.u. (RMS) * Info * 1.872267e-03 a.u. (Max) * Info * Time : 13.81 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: 629.0400675642 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 241345 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383456178552 0.0000000000 0.01480586 0.00088207 0.00000000 2 -1104.383368084945 0.0000880936 0.00114993 0.00006428 0.00497702 3 -1104.383368310937 -0.0000002260 0.00080938 0.00004311 0.00193427 4 -1104.383368352928 -0.0000000420 0.00059108 0.00003776 0.00078373 5 -1104.383368399941 -0.0000000470 0.00016453 0.00000961 0.00032848 6 -1104.383368402569 -0.0000000026 0.00009503 0.00000358 0.00010767 7 -1104.383368403702 -0.0000000011 0.00001971 0.00000081 0.00004165 8 -1104.383368403750 -0.0000000000 0.00000678 0.00000026 0.00001178 9 -1104.383368403756 -0.0000000000 0.00000168 0.00000006 0.00000352 10 -1104.383368403755 0.0000000000 0.00000055 0.00000002 0.00000129 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.53 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833684038 a.u. Electronic Energy : -1733.4234359679 a.u. Nuclear Repulsion Energy : 629.0400675642 a.u. ------------------------------------ Gradient Norm : 0.0000005491 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: -0.34285 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26953 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25760 a.u. ( 1 S 2p0 : -0.26) ( 1 S 3p-1: -0.15) ( 1 S 3p0 : -0.36) ( 2 S 2p0 : 0.20) ( 2 S 3p0 : 0.28) ( 5 C 1p0 : 0.22) ( 6 C 1p0 : -0.17) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.15) ( 8 C 1p0 : -0.16) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25758 a.u. ( 1 S 2p0 : -0.20) ( 1 S 3p0 : -0.28) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.37) ( 5 C 1p0 : 0.17) ( 6 C 1p0 : 0.22) ( 6 C 2p0 : 0.16) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.21) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21647 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04488 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00081 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.35) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03166 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.70) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03419 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.33) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.32) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.16) ( 10 C 2p0 : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05694 a.u. ( 1 S 3p+1: 0.48) ( 2 S 3p+1: -0.48) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.21) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : 0.000050 a.u. 0.000128 Debye Y : -0.000036 a.u. -0.000092 Debye Z : -0.092765 a.u. -0.235786 Debye Total : 0.092765 a.u. 0.235786 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 1.657882557683 -1.346258293766 0.535581472995 S -1.658037346489 1.346261403374 0.535613432438 C 0.728678427894 0.020957121803 -0.038267204817 C -0.728685208116 -0.020851250374 -0.038250816354 C 1.570241412062 1.057328659059 -0.393147557383 C -1.570205702742 -1.057246941257 -0.393134879270 C 2.950859955616 0.743710537642 -0.229611915972 C -2.950849358151 -0.743714988865 -0.229622895875 C 3.153050994419 -0.524685962214 0.255385357251 C -3.153185179920 0.524663134000 0.255354618808 H 1.199834219036 2.007850046456 -0.780412581434 H -1.199742663915 -2.007747255799 -0.780395170424 H 3.763711851241 1.430200244702 -0.471890887550 H -3.763641516738 -1.430265932120 -0.471926338113 H 4.098822864328 -1.023884289887 0.462182548809 H -4.098997126960 1.023802814903 0.462115738032 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000023108464 0.000549737439 0.001322258565 S 0.000013685407 -0.000573067938 0.001319081676 C 0.000041611293 -0.001241545149 -0.001351472128 C -0.000021762663 0.001235293980 -0.001349529920 C 0.000002386166 0.000022732741 0.000039260331 C 0.000004845004 -0.000013861532 0.000042517218 C -0.000000256254 -0.000012934047 -0.000064816628 C 0.000007557382 0.000022339783 -0.000059293178 C -0.000001212902 0.000007791341 0.000052049260 C -0.000022727252 0.000000144274 0.000051581951 H -0.000004793674 -0.000005625964 -0.000006444861 H 0.000006340119 0.000007119333 -0.000004926065 H 0.000002482306 0.000000575560 0.000000316557 H -0.000002516368 0.000001241945 0.000001469393 H 0.000003004488 0.000003679091 -0.000003135455 H -0.000005536458 -0.000003600931 -0.000004023637 *** Time spent in gradient calculation: 6.71 sec *** * Info * Energy : -1104.3833684038 a.u. * Info * Gradient : 8.237027e-04 a.u. (RMS) * Info * 1.835659e-03 a.u. (Max) * Info * Time : 13.39 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: 629.0445553255 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 241336 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383356024598 0.0000000000 0.00468607 0.00031610 0.00000000 2 -1104.383361161713 -0.0000051371 0.00037060 0.00001437 0.00170478 3 -1104.383361161071 0.0000000006 0.00047366 0.00002269 0.00066414 4 -1104.383361186899 -0.0000000258 0.00019015 0.00001234 0.00029659 5 -1104.383361191632 -0.0000000047 0.00004638 0.00000271 0.00011398 6 -1104.383361191780 -0.0000000001 0.00003445 0.00000131 0.00003446 7 -1104.383361191937 -0.0000000002 0.00000630 0.00000020 0.00001526 8 -1104.383361191943 -0.0000000000 0.00000166 0.00000004 0.00000417 9 -1104.383361191943 0.0000000000 0.00000074 0.00000003 0.00000119 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.64 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833611919 a.u. Electronic Energy : -1733.4279165175 a.u. Nuclear Repulsion Energy : 629.0445553255 a.u. ------------------------------------ Gradient Norm : 0.0000007352 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: -0.34286 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26948 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25759 a.u. ( 1 S 3p0 : -0.16) ( 2 S 1p0 : 0.17) ( 2 S 2p0 : 0.31) ( 2 S 3p-1: -0.17) ( 2 S 3p0 : 0.43) ( 6 C 1p0 : -0.26) ( 6 C 2p0 : -0.18) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25759 a.u. ( 1 S 1p0 : -0.17) ( 1 S 2p0 : -0.31) ( 1 S 3p-1: -0.16) ( 1 S 3p0 : -0.43) ( 2 S 3p0 : -0.17) ( 5 C 1p0 : 0.26) ( 5 C 2p0 : 0.19) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.18) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21650 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04486 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00084 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.35) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03164 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.70) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03421 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.33) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05692 a.u. ( 1 S 3p+1: 0.48) ( 2 S 3p+1: -0.48) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.24) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : -0.000032 a.u. -0.000082 Debye Y : 0.000019 a.u. 0.000048 Debye Z : -0.092388 a.u. -0.234826 Debye Total : 0.092388 a.u. 0.234826 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 1.657713829452 -1.345982387400 0.536513868211 S -1.657690004596 1.346008782392 0.536476458004 C 0.728667507891 0.020821482368 -0.038590872976 C -0.728716026880 -0.020847626362 -0.038610618810 C 1.570304652354 1.057009304304 -0.393795750615 C -1.570372803428 -1.057021894893 -0.393825322121 C 2.950865291806 0.743584478128 -0.229365081410 C -2.950927046566 -0.743570884757 -0.229404477497 C 3.152965851263 -0.524642572634 0.256096016987 C -3.152940872493 0.524671981202 0.256055717619 H 1.200029508475 2.007371071883 -0.781583122947 H -1.200116059803 -2.007393482296 -0.781607213752 H 3.763767060830 1.430005250988 -0.471664195619 H -3.763856691062 -1.429960411603 -0.471701422799 H 4.098677635279 -1.023706438315 0.463491168441 H -4.098633475326 1.023770340950 0.463450922723 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000021620530 0.000563221309 0.001354334070 S 0.000028685260 -0.000548218191 0.001357999730 C 0.000042476535 -0.001245747700 -0.001355926627 C -0.000052529023 0.001250767396 -0.001357062906 C -0.000008004965 0.000017419896 0.000001463714 C 0.000001805142 -0.000017674664 0.000000746491 C -0.000010476337 -0.000007821924 -0.000008030421 C 0.000000640117 -0.000002979139 -0.000011590416 C 0.000009714809 -0.000004275120 0.000006268679 C 0.000009424524 -0.000002107056 0.000004320347 H -0.000002844893 -0.000001214811 -0.000003176080 H 0.000001478564 0.000000644638 -0.000003803496 H -0.000000494484 0.000000826028 0.000003109444 H -0.000000108932 -0.000002454301 0.000002346600 H 0.000001863671 0.000001208820 -0.000003095566 H -0.000000007715 -0.000001605034 -0.000003031543 *** Time spent in gradient calculation: 6.84 sec *** * Info * Energy : -1104.3833611919 a.u. * Info * Gradient : 8.329119e-04 a.u. (RMS) * Info * 1.846293e-03 a.u. (Max) * Info * Time : 12.64 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: 629.0434018707 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 241335 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383345373049 0.0000000000 0.00303529 0.00022557 0.00000000 2 -1104.383357057430 -0.0000116844 0.00024433 0.00001007 0.00102883 3 -1104.383357060392 -0.0000000030 0.00027449 0.00001149 0.00041512 4 -1104.383357068358 -0.0000000080 0.00013263 0.00000845 0.00018583 5 -1104.383357070630 -0.0000000023 0.00003676 0.00000202 0.00007387 6 -1104.383357070762 -0.0000000001 0.00002073 0.00000071 0.00002201 7 -1104.383357070816 -0.0000000001 0.00000486 0.00000022 0.00000902 8 -1104.383357070819 -0.0000000000 0.00000139 0.00000005 0.00000302 9 -1104.383357070820 -0.0000000000 0.00000046 0.00000002 0.00000088 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.65 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833570708 a.u. Electronic Energy : -1733.4267589415 a.u. Nuclear Repulsion Energy : 629.0434018707 a.u. ------------------------------------ Gradient Norm : 0.0000004561 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: -0.34287 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26945 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25760 a.u. ( 1 S 1p0 : 0.17) ( 1 S 2p0 : 0.30) ( 1 S 3p-1: 0.16) ( 1 S 3p0 : 0.42) ( 2 S 3p0 : 0.20) ( 5 C 1p0 : -0.25) ( 5 C 2p0 : -0.18) ( 7 C 1p0 : -0.24) ( 7 C 2p0 : -0.17) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25759 a.u. ( 1 S 3p0 : -0.19) ( 2 S 1p0 : 0.17) ( 2 S 2p0 : 0.30) ( 2 S 3p-1: -0.17) ( 2 S 3p0 : 0.42) ( 6 C 1p0 : -0.25) ( 6 C 2p0 : -0.17) ( 8 C 1p0 : -0.24) ( 8 C 2p0 : -0.17) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21652 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04484 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00087 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.36) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03164 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.70) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03421 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.33) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.16) ( 10 C 2p0 : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05692 a.u. ( 1 S 3p+1: 0.48) ( 2 S 3p+1: -0.48) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.24) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : 0.000062 a.u. 0.000158 Debye Y : -0.000029 a.u. -0.000074 Debye Z : -0.092351 a.u. -0.234733 Debye Total : 0.092351 a.u. 0.234733 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 1.657523021481 -1.345879997150 0.537337056942 S -1.657630988176 1.345857040482 0.537331418911 C 0.728697652812 0.020780827462 -0.038445146221 C -0.728711915035 -0.020754070731 -0.038444156872 C 1.570456233008 1.056746613716 -0.394006503845 C -1.570431734860 -1.056738041085 -0.394015221743 C 2.950995909179 0.743367869444 -0.229281285781 C -2.950963818673 -0.743314574183 -0.229294930428 C 3.152821970281 -0.524714635081 0.256672489228 C -3.152955067346 0.524742443659 0.256650085189 H 1.200286200749 2.007007598332 -0.782140959269 H -1.200253262832 -2.006998650163 -0.782143038163 H 3.763985902199 1.429604932271 -0.471813032369 H -3.763920985308 -1.429579431771 -0.471848742071 H 4.098455908636 -1.023779331122 0.464413129535 H -4.098616977660 1.023769982157 0.464362779617 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000035554352 0.000539807400 0.001368394612 S 0.000020469035 -0.000565895015 0.001360864318 C 0.000057379080 -0.001257158154 -0.001357672222 C -0.000049609672 0.001246307848 -0.001357468081 C 0.000001590074 -0.000003903098 -0.000003634922 C 0.000013535839 -0.000012328163 -0.000009335991 C 0.000022799758 0.000025654008 -0.000003728764 C 0.000010154963 0.000005962444 0.000006742830 C -0.000031882785 0.000010195454 -0.000010748829 C -0.000011733191 0.000005732567 -0.000004399957 H 0.000002097761 0.000000182129 -0.000000852914 H 0.000001529831 -0.000000701880 -0.000000526737 H 0.000001750850 0.000004128597 -0.000000772522 H 0.000001176625 -0.000000135786 0.000000817604 H -0.000002295163 0.000003023570 -0.000001758041 H -0.000001414292 -0.000000852292 -0.000001044757 *** Time spent in gradient calculation: 6.82 sec *** * Info * Energy : -1104.3833570708 a.u. * Info * Gradient : 8.354098e-04 a.u. (RMS) * Info * 1.851219e-03 a.u. (Max) * Info * Time : 12.64 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: 629.0418259058 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 241339 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383344205476 0.0000000000 0.00199284 0.00015338 0.00000000 2 -1104.383354747318 -0.0000105418 0.00017171 0.00000676 0.00068077 3 -1104.383354747296 0.0000000000 0.00021340 0.00001037 0.00027562 4 -1104.383354752658 -0.0000000054 0.00008286 0.00000547 0.00012872 5 -1104.383354753493 -0.0000000008 0.00003044 0.00000156 0.00004942 6 -1104.383354753598 -0.0000000001 0.00001324 0.00000048 0.00001743 7 -1104.383354753619 -0.0000000000 0.00000374 0.00000015 0.00000696 8 -1104.383354753621 -0.0000000000 0.00000093 0.00000004 0.00000212 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 4.61 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833547536 a.u. Electronic Energy : -1733.4251806594 a.u. Nuclear Repulsion Energy : 629.0418259058 a.u. ------------------------------------ Gradient Norm : 0.0000009331 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: -0.34287 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26943 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25760 a.u. ( 1 S 2p0 : 0.25) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.22) ( 2 S 3p0 : 0.30) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.18) ( 7 C 1p0 : -0.20) ( 8 C 1p0 : -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25758 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.18) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : 0.17) ( 8 C 1p0 : -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21653 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04483 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00088 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.36) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03164 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.70) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03421 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.33) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.16) ( 10 C 2p0 : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05692 a.u. ( 1 S 3p+1: 0.48) ( 2 S 3p+1: -0.48) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.24) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : 0.000009 a.u. 0.000022 Debye Y : -0.000023 a.u. -0.000057 Debye Z : -0.092379 a.u. -0.234804 Debye Total : 0.092379 a.u. 0.234804 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 1.657401856471 -1.345842762280 0.538021050836 S -1.657537219839 1.345881111810 0.538035770938 C 0.728709353136 0.020762051230 -0.038140988624 C -0.728723401868 -0.020637042937 -0.038127050556 C 1.570547203154 1.056558125093 -0.393965884493 C -1.570534787085 -1.056452389665 -0.393947822032 C 2.951030804564 0.742992521627 -0.229077319238 C -2.951058634955 -0.743031676475 -0.229105543246 C 3.152825891361 -0.524963305571 0.257212336510 C -3.152911439268 0.524915476485 0.257178957747 H 1.200512217967 2.006792824912 -0.782296684861 H -1.200431867051 -2.006661187617 -0.782272627670 H 3.764088766412 1.429068145361 -0.471828834412 H -3.764063603847 -1.429164787204 -0.471875854783 H 4.098409788742 -1.024045115315 0.465150323334 H -4.098526486525 1.023945674884 0.465098338189 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000022468867 0.000554143340 0.001363011134 S 0.000022600298 -0.000562712861 0.001362642925 C 0.000070590894 -0.001250056196 -0.001359513423 C -0.000051141222 0.001250467987 -0.001356898576 C -0.000016932737 0.000018267784 -0.000019931977 C 0.000014230506 0.000005942475 -0.000009443916 C -0.000010315331 -0.000005366258 0.000013099774 C -0.000006902108 -0.000007208077 0.000008908736 C 0.000004246450 -0.000002987597 -0.000006970962 C -0.000000040231 -0.000000334394 -0.000010062688 H -0.000000014625 0.000003758104 0.000000825291 H -0.000001060356 -0.000001268020 0.000002420802 H -0.000002202325 -0.000000150886 -0.000002858752 H -0.000000198425 -0.000000584379 -0.000002894591 H -0.000000032774 0.000000308546 0.000001860477 H -0.000000358603 -0.000002209250 0.000000688566 *** Time spent in gradient calculation: 6.38 sec *** * Info * Energy : -1104.3833547536 a.u. * Info * Gradient : 8.353425e-04 a.u. (RMS) * Info * 1.848215e-03 a.u. (Max) * Info * Time : 11.15 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: 629.0398282320 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 241335 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.383319752337 0.0000000000 0.00177686 0.00011721 0.00000000 2 -1104.383353428195 -0.0000336759 0.00019198 0.00000925 0.00058397 3 -1104.383353417332 0.0000000109 0.00034751 0.00002114 0.00031016 4 -1104.383353434451 -0.0000000171 0.00006140 0.00000313 0.00017783 5 -1104.383353434842 -0.0000000004 0.00002976 0.00000113 0.00003810 6 -1104.383353434945 -0.0000000001 0.00001073 0.00000031 0.00001491 7 -1104.383353434957 -0.0000000000 0.00000498 0.00000019 0.00000746 8 -1104.383353434961 -0.0000000000 0.00000073 0.00000002 0.00000279 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.17 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833534350 a.u. Electronic Energy : -1733.4231816670 a.u. Nuclear Repulsion Energy : 629.0398282320 a.u. ------------------------------------ Gradient Norm : 0.0000007260 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: -0.34287 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26943 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25760 a.u. ( 1 S 2p0 : 0.18) ( 1 S 3p0 : 0.25) ( 2 S 1p0 : 0.16) ( 2 S 2p0 : 0.28) ( 2 S 3p0 : 0.39) ( 6 C 1p0 : -0.24) ( 6 C 2p0 : -0.17) ( 8 C 1p0 : -0.23) ( 8 C 2p0 : -0.16) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25758 a.u. ( 1 S 1p0 : -0.16) ( 1 S 2p0 : -0.28) ( 1 S 3p-1: -0.16) ( 1 S 3p0 : -0.39) ( 2 S 2p0 : 0.18) ( 2 S 3p0 : 0.24) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.16) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21654 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04482 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00089 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.36) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03165 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.70) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.17) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03421 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.33) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05692 a.u. ( 1 S 3p+1: 0.48) ( 2 S 3p+1: -0.48) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.24) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : -0.000068 a.u. -0.000174 Debye Y : 0.000053 a.u. 0.000135 Debye Z : -0.092438 a.u. -0.234954 Debye Total : 0.092438 a.u. 0.234954 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 1.657341546705 -1.346029246255 0.538866953140 S -1.657206393910 1.346054125275 0.538792300606 C 0.728688855971 0.020510797430 -0.037520195804 C -0.728762615881 -0.020635248145 -0.037564342059 C 1.570657062384 1.056130810395 -0.393499682138 C -1.570784228460 -1.056219248807 -0.393561633546 C 2.951136125411 0.742512117451 -0.228608468693 C -2.951228079168 -0.742470431531 -0.228657591218 C 3.152863759891 -0.525360860990 0.257913055106 C -3.152754138866 0.525438026325 0.257865331975 H 1.200710327093 2.006351984156 -0.781941345036 H -1.200912224579 -2.006472312379 -0.782001252669 H 3.764228947937 1.428476399744 -0.471559007151 H -3.764404598869 -1.428343848975 -0.471587616219 H 4.098408335187 -1.024485271733 0.465934339900 H -4.098243830388 1.024656487806 0.465901802797 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000013692237 0.000578197583 0.001355578671 S 0.000027334709 -0.000544159792 0.001363007289 C 0.000045865332 -0.001245548428 -0.001356768741 C -0.000076285833 0.001255037681 -0.001360689192 C -0.000025450375 -0.000007283028 -0.000010394122 C 0.000014914657 -0.000006827210 -0.000017418189 C -0.000003543146 -0.000007206988 0.000013804166 C -0.000006019175 -0.000006765960 0.000009135630 C 0.000023388414 -0.000004700098 -0.000004985757 C 0.000011538678 -0.000005873639 -0.000007192340 H 0.000000396260 0.000001700017 0.000004782085 H -0.000002511288 -0.000004096405 0.000002509880 H -0.000000752799 -0.000002133884 -0.000005226758 H 0.000001005493 -0.000000616605 -0.000006560968 H 0.000002279741 0.000001537026 0.000002263921 H 0.000001534989 -0.000001285448 0.000003043118 *** Time spent in gradient calculation: 6.66 sec *** * Info * Energy : -1104.3833534350 a.u. * Info * Gradient : 8.350241e-04 a.u. (RMS) * Info * 1.852678e-03 a.u. (Max) * Info * Time : 11.99 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: 629.0390027969 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 241336 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383256340372 0.0000000000 0.00341479 0.00016704 0.00000000 2 -1104.383352638316 -0.0000962979 0.00045408 0.00002983 0.00104164 3 -1104.383352538463 0.0000000999 0.00095679 0.00006379 0.00077430 4 -1104.383352671036 -0.0000001326 0.00010889 0.00000414 0.00046466 5 -1104.383352672155 -0.0000000011 0.00005746 0.00000225 0.00006750 6 -1104.383352672570 -0.0000000004 0.00001391 0.00000058 0.00002771 7 -1104.383352672591 -0.0000000000 0.00000788 0.00000032 0.00001018 8 -1104.383352672599 -0.0000000000 0.00000063 0.00000002 0.00000348 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 6.15 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833526726 a.u. Electronic Energy : -1733.4223554695 a.u. Nuclear Repulsion Energy : 629.0390027969 a.u. ------------------------------------ Gradient Norm : 0.0000006348 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: -0.34287 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26942 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25760 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.22) ( 2 S 1p0 : 0.16) ( 2 S 2p0 : 0.29) ( 2 S 3p-1: -0.15) ( 2 S 3p0 : 0.41) ( 6 C 1p0 : -0.24) ( 6 C 2p0 : -0.18) ( 8 C 1p0 : -0.24) ( 8 C 2p0 : -0.16) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25757 a.u. ( 1 S 1p0 : -0.16) ( 1 S 2p0 : -0.29) ( 1 S 3p-1: -0.16) ( 1 S 3p0 : -0.40) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.22) ( 5 C 1p0 : 0.24) ( 5 C 2p0 : 0.17) ( 7 C 1p0 : 0.23) ( 7 C 2p0 : 0.17) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21655 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04482 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00090 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.36) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03165 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.71) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.17) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03421 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.32) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05693 a.u. ( 1 S 3p+1: 0.48) ( 2 S 3p+1: -0.48) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.24) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : -0.000104 a.u. -0.000264 Debye Y : 0.000074 a.u. 0.000188 Debye Z : -0.092507 a.u. -0.235130 Debye Total : 0.092507 a.u. 0.235130 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 1.656758104639 -1.346735515611 0.540582504921 S -1.656558356823 1.346775162852 0.540480351874 C 0.728692755604 0.020155482714 -0.035934755096 C -0.728782130973 -0.020321308240 -0.035992637908 C 1.571123353560 1.055357331046 -0.392004130220 C -1.571290458671 -1.055473181040 -0.392081707800 C 2.951465411513 0.741119213512 -0.227095486331 C -2.951589539364 -0.741079329827 -0.227155478030 C 3.152664696873 -0.526779353269 0.259568274207 C -3.152491289236 0.526869262337 0.259515849080 H 1.201621102804 2.005733790651 -0.780487433569 H -1.201885597285 -2.005890746394 -0.780563709452 H 3.764852477857 1.426679149205 -0.470200437437 H -3.765091482579 -1.426516695416 -0.470228603111 H 4.097984582450 -1.026319906964 0.467617100352 H -4.097734078766 1.026537536551 0.467594568250 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000008934139 0.000585912541 0.001351913845 S 0.000030019835 -0.000535784167 0.001362409058 C 0.000041979046 -0.001239761415 -0.001357725535 C -0.000082421611 0.001254482244 -0.001362535382 C -0.000035523123 -0.000008826252 -0.000011660366 C 0.000018392963 -0.000005490073 -0.000019214928 C -0.000008640236 -0.000016704374 0.000018694855 C -0.000011670156 -0.000008480955 0.000009718815 C 0.000038004774 -0.000004913161 -0.000000999782 C 0.000017017943 -0.000012597716 -0.000004521256 H 0.000000916595 0.000002728397 0.000007367426 H -0.000004438148 -0.000005783085 0.000004255655 H -0.000001754453 -0.000004079020 -0.000008508348 H 0.000001250464 -0.000000462389 -0.000010751950 H 0.000003109598 0.000000154308 0.000002735398 H 0.000002694984 -0.000000432482 0.000003710054 *** Time spent in gradient calculation: 6.89 sec *** * Info * Energy : -1104.3833526726 a.u. * Info * Gradient : 8.344129e-04 a.u. (RMS) * Info * 1.853921e-03 a.u. (Max) * Info * Time : 13.19 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: 629.0286622634 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 241328 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380892218085 0.0000000000 0.06668604 0.00328911 0.00000000 2 -1104.383336240273 -0.0024440222 0.00962574 0.00064359 0.02033958 3 -1104.383290299272 0.0000459410 0.02041935 0.00136010 0.01643558 4 -1104.383350733146 -0.0000604339 0.00235868 0.00008910 0.00990685 5 -1104.383351285097 -0.0000005520 0.00115371 0.00004496 0.00140693 6 -1104.383351454338 -0.0000001692 0.00027971 0.00001210 0.00057873 7 -1104.383351462282 -0.0000000079 0.00016511 0.00000668 0.00021054 8 -1104.383351466148 -0.0000000039 0.00001441 0.00000051 0.00007259 9 -1104.383351466172 -0.0000000000 0.00000684 0.00000024 0.00000976 10 -1104.383351466179 -0.0000000000 0.00000232 0.00000008 0.00000356 11 -1104.383351466179 -0.0000000000 0.00000065 0.00000002 0.00000119 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.43 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833514662 a.u. Electronic Energy : -1733.4120137296 a.u. Nuclear Repulsion Energy : 629.0286622634 a.u. ------------------------------------ Gradient Norm : 0.0000006487 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: -0.34285 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26943 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25761 a.u. ( 2 S 1p0 : 0.19) ( 2 S 2p0 : 0.33) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : 0.46) ( 6 C 1p0 : -0.27) ( 6 C 2p0 : -0.20) ( 8 C 1p0 : -0.26) ( 8 C 2p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25755 a.u. ( 1 S 1p0 : -0.19) ( 1 S 2p0 : -0.33) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.46) ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.19) ( 7 C 1p0 : 0.26) ( 7 C 2p0 : 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21657 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04481 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00090 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.36) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03165 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.63) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.69) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.71) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.20) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.19) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.17) ( 10 C 3s : 0.54) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03418 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.53) ( 3 C 3s : 0.63) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.60) ( 4 C 2p+1: -0.24) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.32) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.56) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.54) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05695 a.u. ( 1 S 3p+1: 0.48) ( 2 S 3p+1: -0.47) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : -0.000459 a.u. -0.001167 Debye Y : 0.000313 a.u. 0.000795 Debye Z : -0.093246 a.u. -0.237009 Debye Total : 0.093248 a.u. 0.237013 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 1.644776042005 -1.361821858150 0.572015124807 S -1.643849414077 1.361954042919 0.571726439278 C 0.728772069293 0.013228953319 -0.004608049952 C -0.729039389532 -0.013883264115 -0.004803029543 C 1.580505499716 1.040569290176 -0.360974966488 C -1.581115363649 -1.041013312659 -0.361215849323 C 2.958012623863 0.713727869829 -0.196284365802 C -2.958475577855 -0.713685322480 -0.196439946802 C 3.148197655760 -0.555621564754 0.290893917022 C -3.147328293152 0.555877187176 0.290764204503 H 1.219832922163 1.994491828352 -0.749049104450 H -1.220807800574 -1.995079077282 -0.749303839213 H 3.777379513795 1.391658238857 -0.440683830442 H -3.778302456872 -1.391128834179 -0.440687523776 H 4.088947521791 -1.063863047411 0.498636630063 H -4.087750443986 1.064640289573 0.498647009517 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000043796894 0.000655148320 0.001303658599 S 0.000056226986 -0.000436805624 0.001358237741 C -0.000007815682 -0.001165727185 -0.001360422226 C -0.000146748051 0.001238313147 -0.001379911665 C -0.000150090331 -0.000037781339 -0.000033017209 C 0.000064434244 0.000012268112 -0.000051053366 C -0.000052063451 -0.000116926696 0.000074468189 C -0.000074787446 -0.000021906142 0.000028686738 C 0.000194127741 0.000006957065 0.000049216994 C 0.000070467847 -0.000095619678 0.000022638843 H 0.000010610498 0.000015872043 0.000039329114 H -0.000028360468 -0.000026651665 0.000027694643 H -0.000013145162 -0.000023526993 -0.000048121044 H 0.000006458422 0.000000547086 -0.000058263126 H 0.000010600045 -0.000017608886 0.000005164644 H 0.000016259323 0.000013263708 0.000006595499 *** Time spent in gradient calculation: 6.92 sec *** * Info * Energy : -1104.3833514662 a.u. * Info * Gradient : 8.278524e-04 a.u. (RMS) * Info * 1.859868e-03 a.u. (Max) * Info * Time : 14.52 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: 629.0156836674 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 241333 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.376505283893 0.0000000000 0.14756153 0.00728649 0.00000000 2 -1104.383264497160 -0.0067592133 0.02276040 0.00150462 0.04516816 3 -1104.383006796711 0.0002577004 0.04828297 0.00319828 0.03857731 4 -1104.383344772352 -0.0003379756 0.00573359 0.00022901 0.02343899 5 -1104.383348214663 -0.0000034423 0.00255426 0.00009804 0.00319876 6 -1104.383349043851 -0.0000008292 0.00066245 0.00002904 0.00135501 7 -1104.383349091346 -0.0000000475 0.00037501 0.00001509 0.00050242 8 -1104.383349111280 -0.0000000199 0.00004346 0.00000162 0.00016903 9 -1104.383349111506 -0.0000000002 0.00001456 0.00000053 0.00002569 10 -1104.383349111532 -0.0000000000 0.00000586 0.00000023 0.00000761 11 -1104.383349111536 -0.0000000000 0.00000113 0.00000005 0.00000266 12 -1104.383349111536 -0.0000000000 0.00000038 0.00000002 0.00000073 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.90 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833491115 a.u. Electronic Energy : -1733.3990327789 a.u. Nuclear Repulsion Energy : 629.0156836674 a.u. ------------------------------------ Gradient Norm : 0.0000003770 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: -0.34283 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.27) ( 3 C 1p-1: 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26944 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25762 a.u. ( 2 S 1p0 : 0.19) ( 2 S 2p0 : 0.33) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : 0.46) ( 6 C 1p0 : -0.28) ( 6 C 2p0 : -0.20) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25751 a.u. ( 1 S 1p0 : -0.19) ( 1 S 2p0 : -0.33) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.46) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.20) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21659 a.u. ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04480 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00091 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.35) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03165 a.u. ( 1 S 4s : -0.20) ( 1 S 3p+1: 0.59) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.63) ( 2 S 3p-1: -0.31) ( 3 C 3s : 0.68) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.72) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.22) ( 6 C 2p0 : -0.20) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.19) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.17) ( 9 C 3s : -0.51) ( 9 C 2p0 : 0.17) ( 10 C 3s : 0.55) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.25) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03415 a.u. ( 1 S 3p+1: 0.56) ( 2 S 3p+1: -0.52) ( 3 C 3s : 0.64) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.59) ( 4 C 2p+1: -0.24) ( 5 C 2p+1: 0.23) ( 5 C 2p0 : -0.32) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.37) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.57) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.53) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.17) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05698 a.u. ( 1 S 3p+1: 0.47) ( 2 S 3p+1: -0.47) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.15) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.15) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.28) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : -0.000861 a.u. -0.002189 Debye Y : 0.000587 a.u. 0.001492 Debye Z : -0.094180 a.u. -0.239381 Debye Total : 0.094185 a.u. 0.239395 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 1.617207818498 -1.394927699886 0.641065860600 S -1.615509674694 1.395212594824 0.640329095920 C 0.728805178666 -0.001843036829 0.064252244796 C -0.729277067141 0.000688537483 0.063870713361 C 1.601083938678 1.007849857843 -0.292434956184 C -1.602171549869 -1.008615383829 -0.292886346254 C 2.971785565927 0.653070727642 -0.128018070409 C -2.972607581298 -0.653020742259 -0.128319858804 C 3.136800057186 -0.619530431267 0.359674691973 C -3.135178500634 0.619886231170 0.359511264040 H 1.260066456633 1.969218602666 -0.679887471285 H -1.261800831808 -1.970226354835 -0.680355574780 H 3.804440858025 1.313997525523 -0.374057086440 H -3.806069762526 -1.313069061380 -0.374068121809 H 4.067039217715 -1.146981227088 0.566922511807 H -4.064807512151 1.148225633318 0.567108370110 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000107159541 0.000724656184 0.001265088397 S 0.000087848835 -0.000320908085 0.001343476792 C -0.000070534557 -0.001075996024 -0.001372033322 C -0.000200261205 0.001210152878 -0.001400125818 C -0.000294626172 -0.000071663365 -0.000065731004 C 0.000133621513 0.000040452574 -0.000092867134 C -0.000094417325 -0.000228101964 0.000154724063 C -0.000155326455 -0.000025131935 0.000055376769 C 0.000372722508 0.000025384022 0.000095346296 C 0.000113357519 -0.000207954307 0.000064907857 H 0.000026468659 0.000035279564 0.000082614984 H -0.000060370844 -0.000052908457 0.000059992741 H -0.000029277039 -0.000044228310 -0.000099606028 H 0.000014030029 0.000002173041 -0.000121312792 H 0.000015361355 -0.000043043199 0.000005190691 H 0.000033994495 0.000031499321 0.000011047565 *** Time spent in gradient calculation: 6.94 sec *** * Info * Energy : -1104.3833491115 a.u. * Info * Gradient : 8.314045e-04 a.u. (RMS) * Info * 1.861431e-03 a.u. (Max) * Info * Time : 15.00 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: 629.0268464383 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 241335 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384509393594 0.0000000000 0.04934166 0.00242981 0.00000000 2 -1104.383343439546 0.0011659540 0.00653591 0.00043938 0.01498083 3 -1104.383322832173 0.0000206074 0.01374731 0.00091966 0.01121268 4 -1104.383350178395 -0.0000273462 0.00157953 0.00006032 0.00668329 5 -1104.383350413283 -0.0000002349 0.00083045 0.00003130 0.00101864 6 -1104.383350500087 -0.0000000868 0.00019425 0.00000790 0.00038921 7 -1104.383350503708 -0.0000000036 0.00011438 0.00000474 0.00013915 8 -1104.383350505558 -0.0000000019 0.00000696 0.00000024 0.00004921 9 -1104.383350505562 -0.0000000000 0.00000474 0.00000015 0.00000547 10 -1104.383350505566 -0.0000000000 0.00000153 0.00000005 0.00000256 11 -1104.383350505565 0.0000000000 0.00000063 0.00000003 0.00000097 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.19 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833505056 a.u. Electronic Energy : -1733.4101969439 a.u. Nuclear Repulsion Energy : 629.0268464383 a.u. ------------------------------------ Gradient Norm : 0.0000006275 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: -0.34285 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26943 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25760 a.u. ( 2 S 1p0 : 0.19) ( 2 S 2p0 : 0.33) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : 0.46) ( 6 C 1p0 : -0.28) ( 6 C 2p0 : -0.20) ( 8 C 1p0 : -0.26) ( 8 C 2p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25754 a.u. ( 1 S 1p0 : -0.19) ( 1 S 2p0 : -0.33) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.46) ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.19) ( 7 C 1p0 : 0.26) ( 7 C 2p0 : 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21657 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04481 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00090 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.36) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03165 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.60) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.31) ( 3 C 3s : 0.69) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.71) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.20) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.19) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.17) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.17) ( 10 C 3s : 0.54) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03417 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.53) ( 3 C 3s : 0.63) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.60) ( 4 C 2p+1: -0.24) ( 5 C 2p+1: 0.23) ( 5 C 2p0 : -0.32) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.37) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.56) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.54) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05696 a.u. ( 1 S 3p+1: 0.47) ( 2 S 3p+1: -0.47) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.15) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : -0.000476 a.u. -0.001210 Debye Y : 0.000332 a.u. 0.000843 Debye Z : -0.093486 a.u. -0.237617 Debye Total : 0.093488 a.u. 0.237622 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 1.626157627008 -1.383990477168 0.617644910593 S -1.625208022984 1.384120180754 0.617319920309 C 0.728878871318 0.003343299445 0.040935990136 C -0.729155081075 -0.004006574734 0.040731548789 C 1.594460335503 1.019000172988 -0.315488215253 C -1.595085630083 -1.019445925332 -0.315735182134 C 2.967421012968 0.673460730219 -0.150835505401 C -2.967897934935 -0.673435547830 -0.151005903890 C 3.140405244312 -0.598278998696 0.336477171519 C -3.139501106609 0.598500534813 0.336348086469 H 1.246841136443 1.977806922638 -0.703435655019 H -1.247832286014 -1.978392118561 -0.703694232738 H 3.795871101944 1.340129536822 -0.395591644638 H -3.796808873833 -1.339606156129 -0.395606066842 H 4.074140878272 -1.119356963439 0.544070297169 H -4.072894879086 1.120102599698 0.544091765254 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000050938660 0.000649687713 0.001303479752 S 0.000056614067 -0.000423766451 0.001357585362 C -0.000027676363 -0.001150418365 -0.001367925295 C -0.000126919675 0.001227977970 -0.001387111173 C -0.000175974542 -0.000038770019 -0.000040885550 C 0.000085524154 0.000018817139 -0.000056586545 C -0.000049995141 -0.000132142815 0.000088157378 C -0.000089332223 -0.000012959185 0.000037070720 C 0.000213250900 0.000023708967 0.000058218845 C 0.000062715527 -0.000121833130 0.000033020166 H 0.000016393853 0.000021201963 0.000048035042 H -0.000035239469 -0.000031759315 0.000035943167 H -0.000016952115 -0.000025433670 -0.000060217271 H 0.000008612816 0.000001046678 -0.000071300169 H 0.000008208787 -0.000025309337 0.000003164465 H 0.000019727312 0.000019754321 0.000004722172 *** Time spent in gradient calculation: 7.07 sec *** * Info * Energy : -1104.3833505056 a.u. * Info * Gradient : 8.277418e-04 a.u. (RMS) * Info * 1.856910e-03 a.u. (Max) * Info * Time : 14.42 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: 629.0408168030 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 241333 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.384798348487 0.0000000000 0.06795472 0.00334620 0.00000000 2 -1104.383338331468 0.0014600170 0.00887946 0.00059636 0.02061566 3 -1104.383300586919 0.0000377445 0.01862850 0.00124683 0.01522759 4 -1104.383350774264 -0.0000501873 0.00215065 0.00008307 0.00906351 5 -1104.383351208514 -0.0000004342 0.00113439 0.00004225 0.00139759 6 -1104.383351370027 -0.0000001615 0.00026533 0.00001063 0.00052601 7 -1104.383351376778 -0.0000000068 0.00015448 0.00000646 0.00018747 8 -1104.383351380150 -0.0000000034 0.00000940 0.00000034 0.00006645 9 -1104.383351380156 -0.0000000000 0.00000621 0.00000019 0.00000732 10 -1104.383351380161 -0.0000000000 0.00000214 0.00000007 0.00000340 11 -1104.383351380162 -0.0000000000 0.00000083 0.00000004 0.00000134 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.26 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833513802 a.u. Electronic Energy : -1733.4241681831 a.u. Nuclear Repulsion Energy : 629.0408168030 a.u. ------------------------------------ Gradient Norm : 0.0000008305 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: -0.34287 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26941 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25760 a.u. ( 1 S 2p0 : 0.25) ( 1 S 3p0 : 0.34) ( 2 S 2p0 : 0.23) ( 2 S 3p0 : 0.32) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.15) ( 6 C 1p0 : -0.19) ( 7 C 1p0 : -0.20) ( 8 C 1p0 : -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25758 a.u. ( 1 S 2p0 : -0.23) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : 0.24) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.19) ( 6 C 1p0 : -0.20) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : -0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21654 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04482 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00090 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.36) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03164 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.70) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03422 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.33) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05692 a.u. ( 1 S 3p+1: 0.47) ( 2 S 3p+1: -0.48) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : -0.000007 a.u. -0.000018 Debye Y : -0.000016 a.u. -0.000041 Debye Z : -0.092515 a.u. -0.235149 Debye Total : 0.092515 a.u. 0.235149 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 1.638385126148 -1.368738546127 0.585632199433 S -1.638486221917 1.368817967780 0.585393458769 C 0.728929268500 0.010501545527 0.008890678141 C -0.728943348535 -0.010448000966 0.008854299553 C 1.585216270846 1.034287756752 -0.347222888865 C -1.585206306054 -1.034247620950 -0.347265817343 C 2.961180979331 0.701490388935 -0.182261992522 C -2.961188703318 -0.701505917926 -0.182323216088 C 3.145154666522 -0.569010568140 0.304453108639 C -3.145235528890 0.568956900547 0.304461369059 H 1.228517814914 1.989464762009 -0.735902726839 H -1.228473900957 -1.989417926720 -0.735929279133 H 3.783775976393 1.376025920109 -0.425226439970 H -3.783750391246 -1.376081365060 -0.425289774958 H 4.083647496204 -1.081279268072 0.512447700139 H -4.083750677661 1.081158033963 0.512523619427 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000016731026 0.000557816771 0.001375892044 S 0.000014942510 -0.000560552573 0.001351667187 C 0.000040318300 -0.001259787780 -0.001365265913 C -0.000029417643 0.001250927050 -0.001357268207 C -0.000010053877 0.000011617817 -0.000007955235 C 0.000012201577 -0.000004532544 -0.000005801418 C 0.000002126368 0.000004617496 0.000005656298 C -0.000000970859 0.000002138489 -0.000003651979 C -0.000005322842 0.000002976214 -0.000010860691 C -0.000005748929 -0.000006723661 0.000007888852 H 0.000000739093 0.000001518105 0.000000629631 H -0.000000614192 -0.000000040605 -0.000000517636 H -0.000000595567 0.000001461710 -0.000000246876 H 0.000000168507 0.000000316887 -0.000002426539 H -0.000000957401 -0.000001314549 -0.000003232904 H -0.000000099921 -0.000000430011 0.000000262755 *** Time spent in gradient calculation: 7.05 sec *** * Info * Energy : -1104.3833513802 a.u. * Info * Gradient : 8.369352e-04 a.u. (RMS) * Info * 1.858129e-03 a.u. (Max) * Info * Time : 14.45 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: 629.0411509438 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 241332 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.383354751522 0.0000000000 0.00084223 0.00005831 0.00000000 2 -1104.383351337013 0.0000034145 0.00005491 0.00000207 0.00035054 3 -1104.383351337476 -0.0000000005 0.00004659 0.00000144 0.00008110 4 -1104.383351337702 -0.0000000002 0.00002336 0.00000117 0.00003211 5 -1104.383351337759 -0.0000000001 0.00001169 0.00000071 0.00001434 6 -1104.383351337775 -0.0000000000 0.00000460 0.00000023 0.00000664 7 -1104.383351337778 -0.0000000000 0.00000121 0.00000005 0.00000226 8 -1104.383351337779 -0.0000000000 0.00000028 0.00000001 0.00000068 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.44 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833513378 a.u. Electronic Energy : -1733.4245022815 a.u. Nuclear Repulsion Energy : 629.0411509438 a.u. ------------------------------------ Gradient Norm : 0.0000002819 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: -0.34287 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26941 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25760 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 : -0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25758 a.u. ( 1 S 2p0 : -0.24) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : 0.23) ( 2 S 3p0 : 0.32) ( 5 C 1p0 : 0.19) ( 6 C 1p0 : -0.19) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21654 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04482 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00090 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.36) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03164 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.70) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03422 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.33) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05692 a.u. ( 1 S 3p+1: 0.48) ( 2 S 3p+1: -0.47) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : 0.000021 a.u. 0.000054 Debye Y : 0.000008 a.u. 0.000020 Debye Z : -0.092505 a.u. -0.235125 Debye Total : 0.092505 a.u. 0.235125 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 1.638442014238 -1.368802462763 0.585393819161 S -1.638446704310 1.368721301917 0.585579359994 C 0.728918201692 0.010462290430 0.008829420968 C -0.728954530337 -0.010498032719 0.008850042497 C 1.585184828284 1.034263836493 -0.347280810064 C -1.585223878566 -1.034296545988 -0.347267438953 C 2.961163197294 0.701522723314 -0.182315925462 C -2.961193805063 -0.701515929843 -0.182321300827 C 3.145190977313 -0.568942340729 0.304474918500 C -3.145205888405 0.568981372036 0.304392017964 H 1.228453362188 1.989425344693 -0.735966541543 H -1.228504157061 -1.989462287186 -0.735955102466 H 3.783735483550 1.376094200095 -0.425257999332 H -3.783777604660 -1.376066029043 -0.425282908044 H 4.083704457797 -1.081136462006 0.512561782598 H -4.083713478270 1.081223511651 0.512387016364 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000016116442 0.000559123311 0.001352688092 S 0.000014548050 -0.000563159400 0.001373838931 C 0.000032172013 -0.001252746688 -0.001357849776 C -0.000038000729 0.001258990156 -0.001365174628 C -0.000010195717 0.000005439302 -0.000004765368 C 0.000010920326 -0.000011935770 -0.000006397456 C 0.000001653942 0.000000650088 -0.000005147904 C 0.000001519520 -0.000002509356 0.000005278664 C 0.000001376455 0.000005768029 0.000007105874 C 0.000000861346 0.000000802327 -0.000009702575 H 0.000000465237 -0.000000253813 -0.000001172990 H 0.000000001991 -0.000000962241 0.000000155531 H 0.000000248340 -0.000000162279 -0.000001874275 H 0.000000381740 -0.000000836758 0.000000411229 H 0.000000071819 0.000000938761 0.000000316655 H 0.000000108379 0.000000854423 -0.000002944829 *** Time spent in gradient calculation: 6.69 sec *** * Info * Energy : -1104.3833513378 a.u. * Info * Gradient : 8.371278e-04 a.u. (RMS) * Info * 1.857472e-03 a.u. (Max) * Info * Time : 12.28 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: 629.0411509438 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 241332 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383351337779 0.0000000000 0.00000028 0.00000001 0.00000000 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 1 iterations. Time: 0.63 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3833513378 a.u. Electronic Energy : -1733.4245022815 a.u. Nuclear Repulsion Energy : 629.0411509438 a.u. ------------------------------------ Gradient Norm : 0.0000002819 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: -0.34287 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26941 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25760 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 : -0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25758 a.u. ( 1 S 2p0 : -0.24) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : 0.23) ( 2 S 3p0 : 0.32) ( 5 C 1p0 : 0.19) ( 6 C 1p0 : -0.19) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21654 a.u. ( 3 C 1p0 : 0.24) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.24) ( 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: -0.04482 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.24) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00090 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.36) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.28) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.28) ( 9 C 1p0 : -0.23) ( 9 C 2p-1: -0.20) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : 0.23) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03164 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.30) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.70) ( 3 C 1p-1: -0.20) ( 3 C 2p-1: -0.30) ( 4 C 3s : -0.70) ( 4 C 1p-1: -0.20) ( 4 C 2p-1: -0.30) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.19) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.19) ( 8 C 2p-1: -0.23) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.53) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.24) ( 12 H 2s : -0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03422 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.25) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.25) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.33) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.21) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.38) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05692 a.u. ( 1 S 3p+1: 0.48) ( 2 S 3p+1: -0.47) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.28) ( 5 C 1p0 : 0.20) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.20) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.34) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.34) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.18) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Ground State Dipole Moment ---------------------------- X : 0.000021 a.u. 0.000054 Debye Y : 0.000008 a.u. 0.000020 Debye Z : -0.092505 a.u. -0.235125 Debye Total : 0.092505 a.u. 0.235125 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 1.638442014238 -1.368802462763 0.585393819161 S -1.638446704310 1.368721301917 0.585579359994 C 0.728918201692 0.010462290430 0.008829420968 C -0.728954530337 -0.010498032719 0.008850042497 C 1.585184828284 1.034263836493 -0.347280810064 C -1.585223878566 -1.034296545988 -0.347267438953 C 2.961163197294 0.701522723314 -0.182315925462 C -2.961193805063 -0.701515929843 -0.182321300827 C 3.145190977313 -0.568942340729 0.304474918500 C -3.145205888405 0.568981372036 0.304392017964 H 1.228453362188 1.989425344693 -0.735966541543 H -1.228504157061 -1.989462287186 -0.735955102466 H 3.783735483550 1.376094200095 -0.425257999332 H -3.783777604660 -1.376066029043 -0.425282908044 H 4.083704457797 -1.081136462006 0.512561782598 H -4.083713478270 1.081223511651 0.512387016364 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000016116442 0.000559123311 0.001352688092 S 0.000014548123 -0.000563159400 0.001373838931 C 0.000032172013 -0.001252746688 -0.001357849776 C -0.000038000729 0.001258990156 -0.001365174628 C -0.000010195717 0.000005439302 -0.000004765368 C 0.000010920326 -0.000011935770 -0.000006397456 C 0.000001653942 0.000000650088 -0.000005147904 C 0.000001519520 -0.000002509356 0.000005278664 C 0.000001376455 0.000005768029 0.000007105874 C 0.000000861346 0.000000802327 -0.000009702575 H 0.000000465237 -0.000000253813 -0.000001172990 H 0.000000001991 -0.000000962241 0.000000155531 H 0.000000248340 -0.000000162279 -0.000001874275 H 0.000000381740 -0.000000836758 0.000000411229 H 0.000000071819 0.000000938761 0.000000316655 H 0.000000108379 0.000000854423 -0.000002944829 *** Time spent in gradient calculation: 6.79 sec *** * Info * Energy : -1104.3833513378 a.u. * Info * Gradient : 8.371278e-04 a.u. (RMS) * Info * 1.857472e-03 a.u. (Max) * Info * Time : 7.58 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: 629.4682131230 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 241395 points generated in 0.11 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.371549948774 0.0000000000 0.44397890 0.02961620 0.00000000 2 -1104.381969668867 -0.0104197201 0.04312898 0.00158228 0.15375845 3 -1104.381865625909 0.0001040430 0.05792286 0.00266092 0.07614789 4 -1104.382272723712 -0.0004070978 0.02170471 0.00135068 0.03581674 5 -1104.382333534054 -0.0000608103 0.00513085 0.00022571 0.01193746 6 -1104.382336126053 -0.0000025920 0.00293334 0.00011220 0.00349040 7 -1104.382337247727 -0.0000011217 0.00072832 0.00003289 0.00141179 8 -1104.382337314205 -0.0000000665 0.00017318 0.00000750 0.00037848 9 -1104.382337317777 -0.0000000036 0.00007820 0.00000306 0.00012256 10 -1104.382337318725 -0.0000000009 0.00001035 0.00000046 0.00004888 11 -1104.382337318739 -0.0000000000 0.00000381 0.00000016 0.00000780 12 -1104.382337318741 -0.0000000000 0.00000077 0.00000003 0.00000188 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 10.04 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3823373187 a.u. Electronic Energy : -1733.8505504417 a.u. Nuclear Repulsion Energy : 629.4682131230 a.u. ------------------------------------ Gradient Norm : 0.0000007742 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: -0.34350 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.26) ( 1 S 3p0 : 0.16) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26561 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) ( 7 C 1p0 : 0.16) ( 8 C 1p0 : 0.16) ( 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: -0.25810 a.u. ( 1 S 2p0 : 0.23) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.23) ( 2 S 3p0 : 0.32) ( 5 C 1p0 : -0.20) ( 5 C 2p0 : -0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25660 a.u. ( 1 S 2p0 : -0.23) ( 1 S 3p-1: -0.16) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : 0.23) ( 2 S 3p-1: -0.16) ( 2 S 3p0 : 0.31) ( 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: -0.21903 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 : 0.17) ( 6 C 1p0 : -0.17) ( 9 C 1p0 : -0.24) ( 9 C 2p0 : -0.20) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.20) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04298 a.u. ( 1 S 3p-1: -0.21) ( 1 S 3p0 : -0.26) ( 2 S 3p-1: 0.21) ( 2 S 3p0 : -0.26) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.18) ( 5 C 2p0 : -0.21) ( 6 C 1p0 : -0.18) ( 6 C 2p0 : -0.21) ( 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: -0.00446 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.17) ( 3 C 1p0 : -0.21) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : -0.26) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.18) ( 7 C 2p0 : 0.25) ( 8 C 1p0 : -0.18) ( 8 C 2p0 : -0.25) ( 9 C 1p0 : -0.22) ( 9 C 2p-1: -0.22) ( 9 C 2p0 : -0.27) ( 10 C 1p0 : 0.22) ( 10 C 2p-1: -0.22) ( 10 C 2p0 : 0.27) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03051 a.u. ( 1 S 4s : -0.20) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.60) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.20) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.60) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.74) ( 3 C 1p-1: -0.19) ( 3 C 2p-1: -0.28) ( 4 C 3s : -0.74) ( 4 C 1p-1: -0.19) ( 4 C 2p-1: -0.28) ( 5 C 2p0 : 0.21) ( 6 C 2p0 : -0.21) ( 7 C 3s : 0.17) ( 7 C 2p-1: -0.24) ( 7 C 2p0 : -0.19) ( 8 C 3s : -0.17) ( 8 C 2p-1: -0.24) ( 8 C 2p0 : 0.19) ( 9 C 3s : -0.50) ( 9 C 2p0 : 0.18) ( 10 C 3s : 0.50) ( 10 C 2p0 : -0.18) ( 11 H 2s : 0.19) ( 12 H 2s : -0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03552 a.u. ( 1 S 3p+1: 0.52) ( 2 S 3p+1: -0.52) ( 3 C 3s : 0.63) ( 3 C 2p+1: 0.24) ( 4 C 3s : 0.63) ( 4 C 2p+1: -0.24) ( 5 C 3s : -0.18) ( 5 C 2p+1: 0.24) ( 5 C 2p0 : -0.34) ( 6 C 3s : -0.18) ( 6 C 2p+1: -0.24) ( 6 C 2p0 : -0.35) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.40) ( 9 C 3s : -0.55) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.55) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.16) ( 10 C 2p0 : -0.25) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05629 a.u. ( 1 S 3p+1: 0.50) ( 2 S 3p+1: -0.50) ( 3 C 2s : 0.15) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.30) ( 4 C 2s : 0.15) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.30) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.31) ( 6 C 1p0 : 0.20) ( 6 C 2p0 : 0.31) ( 7 C 1p0 : -0.18) ( 7 C 2p-1: -0.20) ( 7 C 2p0 : -0.30) ( 8 C 1p0 : -0.18) ( 8 C 2p-1: 0.20) ( 8 C 2p0 : -0.30) ( 9 C 2s : -0.15) ( 9 C 3s : -0.55) ( 9 C 2p-1: 0.25) ( 10 C 2s : -0.15) ( 10 C 3s : -0.55) ( 10 C 2p-1: -0.25) ( 15 H 2s : 0.30) ( 16 H 2s : 0.30) Ground State Dipole Moment ---------------------------- X : -0.000025 a.u. -0.000063 Debye Y : -0.000006 a.u. -0.000016 Debye Z : -0.067043 a.u. -0.170405 Debye Total : 0.067043 a.u. 0.170405 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 1.621408778589 -1.330076229743 0.658259797528 S -1.621483711181 1.330171566617 0.658034923516 C 0.728988418168 0.004856994753 -0.037132689825 C -0.729009952791 -0.004820611923 -0.037168991761 C 1.593259380521 1.016072034025 -0.409461144199 C -1.593270087783 -1.016043185037 -0.409499031919 C 2.964507234485 0.693963054958 -0.192259706576 C -2.964533293448 -0.693982688921 -0.192316588661 C 3.135615797042 -0.548371882781 0.366542775716 C -3.135663148768 0.548322607619 0.366544457785 H 1.246235876571 1.953076399212 -0.847944198112 H -1.246221719143 -1.953046228253 -0.847963792809 H 3.792978987427 1.357504448313 -0.445322815515 H -3.792985723486 -1.357550803940 -0.445374508067 H 4.068120353932 -1.046264639377 0.629198638463 H -4.068177481708 1.046163639668 0.629263040368 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000698503153 0.001561082498 0.003365226886 S 0.000700199640 -0.001554412791 0.003345347529 C -0.001028792320 -0.003545831240 -0.004146834714 C 0.001036080577 0.003539479376 -0.004140045265 C 0.000159013293 0.000965265050 0.001517556419 C -0.000160892341 -0.000957166057 0.001520242764 C -0.000113403227 -0.000238200957 -0.000249786335 C 0.000107265837 0.000238286558 -0.000260353034 C 0.000260721136 -0.000038782460 -0.000956610880 C -0.000260115874 0.000030271786 -0.000941061947 H 0.000052553049 0.000106515626 0.000194272956 H -0.000053279774 -0.000105143192 0.000193033181 H -0.000034874331 0.000070528550 0.000160030265 H 0.000033904274 -0.000069725052 0.000157703547 H -0.000090471760 -0.000004961345 0.000111944325 H 0.000090584131 0.000002791973 0.000114855420 *** Time spent in gradient calculation: 7.19 sec *** * Info * Energy : -1104.3823373187 a.u. * Info * Gradient : 2.485511e-03 a.u. (RMS) * Info * 5.552258e-03 a.u. (Max) * Info * Time : 17.37 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: 629.1951413346 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 241482 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.374022220592 0.0000000000 0.33153908 0.02435514 0.00000000 2 -1104.381585956139 -0.0075637355 0.02970997 0.00122355 0.11206947 3 -1104.381624491367 -0.0000385352 0.03267936 0.00140650 0.05149487 4 -1104.381741457893 -0.0001169665 0.01617992 0.00103587 0.02312375 5 -1104.381775637323 -0.0000341794 0.00447219 0.00020535 0.00889372 6 -1104.381777565550 -0.0000019282 0.00247106 0.00011050 0.00290362 7 -1104.381778421672 -0.0000008561 0.00064060 0.00002579 0.00150890 8 -1104.381778480359 -0.0000000587 0.00017404 0.00000686 0.00042031 9 -1104.381778484062 -0.0000000037 0.00005025 0.00000207 0.00007596 10 -1104.381778484395 -0.0000000003 0.00000725 0.00000033 0.00002802 11 -1104.381778484403 -0.0000000000 0.00000161 0.00000006 0.00000532 12 -1104.381778484403 0.0000000000 0.00000065 0.00000003 0.00000101 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 8.82 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3817784844 a.u. Electronic Energy : -1733.5769198190 a.u. Nuclear Repulsion Energy : 629.1951413346 a.u. ------------------------------------ Gradient Norm : 0.0000006547 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: -0.34357 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.23) ( 1 S 3p-1: -0.26) ( 1 S 3p0 : 0.16) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26289 a.u. ( 3 C 1p-1: -0.16) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 7 C 1p0 : 0.15) ( 8 C 1p0 : 0.15) ( 9 C 1p0 : 0.23) ( 9 C 2p0 : 0.16) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25839 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) ( 5 C 2p0 : -0.15) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.15) ( 7 C 1p0 : -0.17) ( 8 C 1p0 : -0.17) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25594 a.u. ( 1 S 2p0 : -0.23) ( 1 S 3p-1: -0.17) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : 0.23) ( 2 S 3p-1: -0.17) ( 2 S 3p0 : 0.31) ( 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: -0.22116 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 : -0.24) ( 9 C 2p0 : -0.20) ( 10 C 1p0 : 0.24) ( 10 C 2p0 : 0.20) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04111 a.u. ( 1 S 3p-1: -0.22) ( 1 S 3p0 : -0.25) ( 2 S 3p-1: 0.22) ( 2 S 3p0 : -0.25) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.18) ( 5 C 2p0 : -0.20) ( 6 C 1p0 : -0.18) ( 6 C 2p0 : -0.20) ( 9 C 1p0 : 0.23) ( 9 C 2p0 : 0.28) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00786 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.18) ( 3 C 1p0 : -0.20) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : -0.24) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.26) ( 4 C 2p0 : 0.24) ( 7 C 1p0 : 0.17) ( 7 C 2p0 : 0.23) ( 8 C 1p0 : -0.17) ( 8 C 2p0 : -0.23) ( 9 C 1p0 : -0.21) ( 9 C 2p-1: -0.23) ( 9 C 2p0 : -0.25) ( 10 C 1p0 : 0.21) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.25) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03213 a.u. ( 1 S 4s : -0.20) ( 1 S 3p+1: 0.60) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.20) ( 2 S 3p+1: 0.60) ( 2 S 3p-1: -0.28) ( 3 C 3s : 0.77) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.27) ( 4 C 3s : -0.77) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.27) ( 5 C 2p0 : 0.20) ( 6 C 2p0 : -0.20) ( 7 C 3s : 0.16) ( 7 C 2p-1: -0.25) ( 7 C 2p0 : -0.18) ( 8 C 3s : -0.16) ( 8 C 2p-1: -0.25) ( 8 C 2p0 : 0.18) ( 9 C 3s : -0.50) ( 9 C 2p0 : 0.18) ( 10 C 3s : 0.50) ( 10 C 2p0 : -0.18) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03510 a.u. ( 1 S 3p+1: 0.49) ( 1 S 3p0 : 0.15) ( 2 S 3p+1: -0.49) ( 2 S 3p0 : 0.15) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.24) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.24) ( 5 C 3s : -0.22) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.23) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.22) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.23) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.42) ( 9 C 3s : -0.53) ( 9 C 1p0 : -0.16) ( 9 C 2p+1: 0.16) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.53) ( 10 C 1p0 : -0.16) ( 10 C 2p+1: -0.16) ( 10 C 2p0 : -0.25) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05747 a.u. ( 1 S 3p+1: 0.53) ( 2 S 3p+1: -0.53) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.31) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.31) ( 5 C 1p0 : 0.18) ( 5 C 2p-1: 0.15) ( 5 C 2p0 : 0.30) ( 6 C 1p0 : 0.18) ( 6 C 2p-1: -0.15) ( 6 C 2p0 : 0.30) ( 7 C 1p0 : -0.16) ( 7 C 2p-1: -0.21) ( 7 C 2p0 : -0.27) ( 8 C 1p0 : -0.16) ( 8 C 2p-1: 0.21) ( 8 C 2p0 : -0.27) ( 9 C 2s : -0.16) ( 9 C 3s : -0.60) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.25) ( 10 C 2s : -0.16) ( 10 C 3s : -0.60) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.25) ( 15 H 2s : 0.33) ( 16 H 2s : 0.33) Ground State Dipole Moment ---------------------------- X : 0.000010 a.u. 0.000025 Debye Y : -0.000002 a.u. -0.000004 Debye Z : -0.073820 a.u. -0.187631 Debye Total : 0.073820 a.u. 0.187631 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 1.618811818539 -1.306948953297 0.709857421367 S -1.618840603815 1.306931964035 0.709834959167 C 0.730110888537 -0.002405924591 -0.047066287824 C -0.730139577958 0.002379716126 -0.047076889204 C 1.599692112961 0.989144617026 -0.456709704091 C -1.599715103875 -0.989170770791 -0.456727919736 C 2.968688329131 0.684884216304 -0.202041733174 C -2.968703533204 -0.684868589539 -0.202069420204 C 3.134324925665 -0.527954582408 0.419761946885 C -3.134366909501 0.527971211068 0.419724796033 H 1.256863464177 1.903383519276 -0.943867680966 H -1.256894330308 -1.903417879490 -0.943876678035 H 3.798966047473 1.338178538926 -0.475196768749 H -3.798983103977 -1.338156155561 -0.475232605020 H 4.064334340841 -1.009765642999 0.719020698092 H -4.064378565837 1.009789480468 0.718966416775 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000009216221 0.001441423944 0.001816454676 S 0.000006271135 -0.001445322739 0.001815468810 C -0.001683417965 -0.004852739253 -0.003115099421 C 0.001680625474 0.004850832745 -0.003116232660 C 0.000146015041 0.000186149345 0.001159909448 C -0.000142618450 -0.000193706415 0.001156235727 C 0.000099979475 -0.000043296062 -0.000110543629 C -0.000089614435 0.000051621393 -0.000107194901 C 0.000550860206 0.000266858535 0.000154831258 C -0.000560239659 -0.000262873014 0.000156956094 H 0.000076793033 -0.000076641669 -0.000084464366 H -0.000075883820 0.000076053613 -0.000084697478 H 0.000017142338 -0.000002226872 -0.000013258915 H -0.000016047839 0.000003070920 -0.000012824557 H -0.000031168526 0.000114658469 0.000185647156 H 0.000030522366 -0.000113864122 0.000186070420 *** Time spent in gradient calculation: 6.90 sec *** * Info * Energy : -1104.3817784844 a.u. * Info * Gradient : 2.327811e-03 a.u. (RMS) * Info * 6.007231e-03 a.u. (Max) * Info * Time : 15.88 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: 629.1307688928 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 241565 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380445934426 0.0000000000 0.23317129 0.01792894 0.00000000 2 -1104.381431011828 -0.0009850774 0.01927575 0.00102205 0.07859580 3 -1104.381478792209 -0.0000477804 0.01664302 0.00061089 0.03134926 4 -1104.381508523373 -0.0000297312 0.00716939 0.00025162 0.01166536 5 -1104.381513656513 -0.0000051331 0.00345702 0.00017323 0.00409652 6 -1104.381514805529 -0.0000011490 0.00190716 0.00009806 0.00222054 7 -1104.381515312495 -0.0000005070 0.00033215 0.00001474 0.00093641 8 -1104.381515326299 -0.0000000138 0.00010838 0.00000468 0.00019187 9 -1104.381515327768 -0.0000000015 0.00003747 0.00000179 0.00006736 10 -1104.381515327976 -0.0000000002 0.00000812 0.00000030 0.00002860 11 -1104.381515327985 -0.0000000000 0.00000325 0.00000014 0.00000520 12 -1104.381515327987 -0.0000000000 0.00000023 0.00000001 0.00000154 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.57 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3815153280 a.u. Electronic Energy : -1733.5122842208 a.u. Nuclear Repulsion Energy : 629.1307688928 a.u. ------------------------------------ Gradient Norm : 0.0000002323 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: -0.34427 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.23) ( 1 S 2p0 : 0.15) ( 1 S 3p-1: -0.25) ( 1 S 3p0 : 0.17) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.23) ( 2 S 2p0 : 0.15) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26021 a.u. ( 3 C 1p-1: -0.17) ( 3 C 1p0 : -0.21) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: 0.17) ( 4 C 1p0 : -0.21) ( 4 C 2p0 : -0.16) ( 9 C 1p0 : 0.22) ( 9 C 2p0 : 0.16) ( 10 C 1p0 : 0.22) ( 10 C 2p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25885 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 : -0.18) ( 6 C 1p0 : -0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25551 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : 0.30) ( 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: -0.22273 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 : 0.15) ( 6 C 1p0 : -0.15) ( 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: -0.03958 a.u. ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.24) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : -0.24) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.17) ( 5 C 2p-1: -0.15) ( 5 C 2p0 : -0.19) ( 6 C 1p0 : -0.17) ( 6 C 2p-1: 0.15) ( 6 C 2p0 : -0.19) ( 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: -0.00957 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.18) ( 3 C 1p0 : -0.20) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : -0.24) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.26) ( 4 C 2p0 : 0.24) ( 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: -0.24) ( 9 C 2p0 : -0.24) ( 10 C 1p0 : 0.21) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.24) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03278 a.u. ( 1 S 4s : -0.19) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.19) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.61) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.80) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.26) ( 4 C 3s : -0.80) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.26) ( 5 C 2p0 : 0.19) ( 6 C 2p0 : -0.19) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.17) ( 8 C 2p-1: -0.26) ( 8 C 2p0 : 0.17) ( 9 C 3s : -0.51) ( 9 C 2p0 : 0.17) ( 10 C 3s : 0.51) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03545 a.u. ( 1 S 3p+1: 0.49) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.49) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.60) ( 3 C 2p+1: 0.23) ( 4 C 3s : 0.60) ( 4 C 2p+1: -0.23) ( 5 C 3s : -0.22) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.22) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.22) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.22) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.42) ( 9 C 3s : -0.53) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.53) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.25) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05715 a.u. ( 1 S 3p+1: 0.53) ( 2 S 3p+1: -0.53) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.31) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.31) ( 5 C 1p0 : 0.18) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.29) ( 6 C 1p0 : 0.18) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.29) ( 7 C 1p0 : -0.16) ( 7 C 2p-1: -0.22) ( 7 C 2p0 : -0.26) ( 8 C 1p0 : -0.16) ( 8 C 2p-1: 0.22) ( 8 C 2p0 : -0.26) ( 9 C 2s : -0.16) ( 9 C 3s : -0.61) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.16) ( 10 C 3s : -0.61) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000010 a.u. -0.000026 Debye Y : 0.000007 a.u. 0.000017 Debye Z : -0.093966 a.u. -0.238837 Debye Total : 0.093966 a.u. 0.238837 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 1.619189995311 -1.283624021631 0.765620181069 S -1.619218119699 1.283608556565 0.765682087030 C 0.731355303739 -0.000054694291 -0.028123864051 C -0.731384221390 0.000076307699 -0.028112270260 C 1.598570731687 0.975622455976 -0.477823569650 C -1.598607372505 -0.975598913274 -0.477808150673 C 2.967353891906 0.676875317692 -0.215383445648 C -2.967412041956 -0.676913984064 -0.215412795643 C 3.133038634215 -0.516045595748 0.444339539463 C -3.133043710455 0.516034205561 0.444275353281 H 1.254482578661 1.871900285631 -0.996636848855 H -1.254496415252 -1.871870531833 -0.996615506526 H 3.798450573421 1.317199302260 -0.515421426189 H -3.798504145129 -1.317242138873 -0.515459027821 H 4.064177701540 -0.992148896655 0.749469238870 H -4.064183485315 0.992157482740 0.749368384402 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000183311985 0.000669397283 0.002063870883 S -0.000176232510 -0.000665142880 0.002075559119 C 0.000039053505 -0.004031061187 -0.002435293833 C -0.000035781550 0.004038559119 -0.002436155764 C 0.000137242620 0.000871335460 0.000069179090 C -0.000144624300 -0.000855610003 0.000078647395 C -0.000422785082 0.000113243431 0.000418704984 C 0.000400835665 -0.000133481840 0.000414077885 C -0.000140557163 0.000123211541 0.000281415974 C 0.000162245850 -0.000127883993 0.000268881734 H 0.000026297160 -0.000028386441 -0.000289299576 H -0.000028237591 0.000029262841 -0.000287914770 H -0.000049534454 -0.000017656306 -0.000093600002 H 0.000047353650 0.000015177605 -0.000093633375 H -0.000041483668 -0.000102086578 -0.000021402745 H 0.000042902355 0.000101123319 -0.000023701275 *** Time spent in gradient calculation: 6.35 sec *** * Info * Energy : -1104.3815153280 a.u. * Info * Gradient : 1.881756e-03 a.u. (RMS) * Info * 4.716577e-03 a.u. (Max) * Info * Time : 14.09 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: 628.5258892892 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 241622 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_scf.h5 * Info * Overlap matrix computed in 0.01 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 -1104.379957460859 0.0000000000 0.29495774 0.01584391 0.00000000 2 -1104.381276613886 -0.0013191530 0.02135100 0.00100719 0.09860133 3 -1104.381307062464 -0.0000304486 0.02380460 0.00115186 0.03424280 4 -1104.381362649751 -0.0000555873 0.01294843 0.00069811 0.01562853 5 -1104.381385480607 -0.0000228309 0.00230934 0.00011620 0.00698089 6 -1104.381386013348 -0.0000005327 0.00133724 0.00004767 0.00163128 7 -1104.381386255408 -0.0000002421 0.00026745 0.00001251 0.00069911 8 -1104.381386265388 -0.0000000100 0.00008878 0.00000352 0.00021579 9 -1104.381386266293 -0.0000000009 0.00004548 0.00000176 0.00005411 10 -1104.381386266567 -0.0000000003 0.00000480 0.00000017 0.00001910 11 -1104.381386266570 -0.0000000000 0.00000223 0.00000010 0.00000287 12 -1104.381386266570 0.0000000000 0.00000031 0.00000001 0.00000090 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.64 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3813862666 a.u. Electronic Energy : -1732.9072755557 a.u. Nuclear Repulsion Energy : 628.5258892892 a.u. ------------------------------------ Gradient Norm : 0.0000003092 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: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25923 a.u. ( 1 S 2p0 : 0.20) ( 1 S 3p-1: 0.19) ( 1 S 3p0 : 0.28) ( 2 S 2p0 : 0.20) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.28) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25796 a.u. ( 3 C 1p-1: 0.16) ( 3 C 1p0 : 0.19) ( 4 C 1p-1: -0.16) ( 4 C 1p0 : 0.19) ( 7 C 1p0 : -0.19) ( 8 C 1p0 : -0.19) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25498 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22470 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03801 a.u. ( 1 S 3p-1: -0.25) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : -0.23) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.16) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01089 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.20) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.26) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.15) ( 6 C 2p0 : -0.15) ( 7 C 1p0 : 0.15) ( 7 C 2p0 : 0.21) ( 8 C 1p0 : -0.15) ( 8 C 2p0 : -0.21) ( 9 C 1p0 : -0.21) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.24) ( 10 C 1p0 : 0.21) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.24) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03369 a.u. ( 1 S 4s : -0.19) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.19) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.61) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.83) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.25) ( 4 C 3s : -0.83) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.25) ( 5 C 2p0 : 0.18) ( 6 C 2p0 : -0.18) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.16) ( 8 C 2p-1: -0.26) ( 8 C 2p0 : 0.16) ( 9 C 3s : -0.51) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.51) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.17) ( 12 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03675 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.15) ( 2 S 3p+1: -0.49) ( 2 S 3p0 : 0.15) ( 3 C 3s : 0.57) ( 3 C 2p+1: 0.22) ( 4 C 3s : 0.57) ( 4 C 2p+1: -0.22) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.20) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.20) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.42) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.25) ( 10 C 3s : -0.51) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.25) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05640 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.17) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.17) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.25) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.25) ( 9 C 2s : -0.16) ( 9 C 3s : -0.62) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000057 a.u. 0.000145 Debye Y : -0.000017 a.u. -0.000043 Debye Z : -0.127642 a.u. -0.324434 Debye Total : 0.127642 a.u. 0.324434 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 1.635902380970 -1.256662025442 0.835127305921 S -1.635927360789 1.256611791739 0.834995118431 C 0.732805542168 0.004580627553 0.024294777044 C -0.732841664380 -0.004718482898 0.024245006831 C 1.594022158266 0.958649361145 -0.477119058083 C -1.594016019928 -0.958792706588 -0.477211694972 C 2.969337962781 0.664104469226 -0.242767618149 C -2.969257778101 -0.663972974029 -0.242769679129 C 3.144379198124 -0.508812364908 0.449633712869 C -3.144501498436 0.508906163154 0.449641181004 H 1.239390544530 1.838287711384 -1.016542424649 H -1.239459791365 -1.838468848041 -1.016629422379 H 3.795346459272 1.289656071812 -0.585224509767 H -3.795283767487 -1.289488747226 -0.585234940347 H 4.081256821060 -0.981603015305 0.742354044704 H -4.081385147961 0.981698105521 0.742352398401 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000229336546 0.001339609816 0.001873323793 S -0.000254724940 -0.001360895249 0.001851872195 C 0.000550148535 -0.002716467093 -0.002139479219 C -0.000569124859 0.002697477935 -0.002143155380 C 0.000188798390 -0.000889667546 0.000739927684 C -0.000160604171 0.000827962511 0.000701672108 C 0.000774355520 0.000835696056 -0.000100987545 C -0.000692046759 -0.000767983616 -0.000069898418 C -0.000628266301 0.000118370008 0.000152558606 C 0.000551185121 -0.000092316867 0.000179507637 H 0.000008485886 -0.000191215042 -0.000091228019 H -0.000001009066 0.000186555163 -0.000094929515 H 0.000135028806 -0.000017581116 -0.000100160338 H -0.000126410438 0.000024863912 -0.000097235572 H 0.000050916051 -0.000105768500 -0.000335622269 H -0.000056068322 0.000111351115 -0.000330382785 *** Time spent in gradient calculation: 6.69 sec *** * Info * Energy : -1104.3813862666 a.u. * Info * Gradient : 1.606368e-03 a.u. (RMS) * Info * 3.501318e-03 a.u. (Max) * Info * Time : 14.48 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: 628.7286850062 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 241640 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382640778832 0.0000000000 0.08141962 0.00475880 0.00000000 2 -1104.381266301068 0.0013744778 0.00885510 0.00033476 0.02937830 3 -1104.381260285239 0.0000060158 0.01230398 0.00053414 0.01359210 4 -1104.381279798666 -0.0000195134 0.00360907 0.00017472 0.00687608 5 -1104.381281138106 -0.0000013394 0.00190712 0.00009640 0.00244537 6 -1104.381281612021 -0.0000004739 0.00034283 0.00001182 0.00081256 7 -1104.381281626628 -0.0000000146 0.00011289 0.00000378 0.00022367 8 -1104.381281628313 -0.0000000017 0.00004007 0.00000158 0.00006906 9 -1104.381281628538 -0.0000000002 0.00001066 0.00000036 0.00002503 10 -1104.381281628552 -0.0000000000 0.00000438 0.00000015 0.00000648 11 -1104.381281628554 -0.0000000000 0.00000101 0.00000004 0.00000189 12 -1104.381281628555 -0.0000000000 0.00000014 0.00000001 0.00000068 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.75 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3812816286 a.u. Electronic Energy : -1733.1099666347 a.u. Nuclear Repulsion Energy : 628.7286850062 a.u. ------------------------------------ Gradient Norm : 0.0000001447 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: -0.34408 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25931 a.u. ( 1 S 2p0 : 0.20) ( 1 S 3p-1: 0.19) ( 1 S 3p0 : 0.28) ( 2 S 2p0 : 0.20) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.28) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25732 a.u. ( 3 C 1p-1: 0.17) ( 3 C 1p0 : 0.19) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.19) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25478 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22521 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03746 a.u. ( 1 S 3p-1: -0.25) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : -0.23) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.16) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01161 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.20) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.21) ( 8 C 2p0 : -0.21) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03422 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.61) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.83) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.25) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.25) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.16) ( 8 C 2p-1: -0.27) ( 8 C 2p0 : 0.16) ( 9 C 3s : -0.51) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03697 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.57) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.56) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.20) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.42) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05640 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.16) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.16) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000086 a.u. -0.000218 Debye Y : 0.000022 a.u. 0.000055 Debye Z : -0.126609 a.u. -0.321809 Debye Total : 0.126609 a.u. 0.321809 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 1.633763218334 -1.247549810265 0.848967096849 S -1.633847982987 1.247688597358 0.849001963988 C 0.732389204068 0.006823623098 0.025600554661 C -0.732406108573 -0.006599409050 0.025641339699 C 1.591972255522 0.955752567985 -0.487697504917 C -1.592028809189 -0.955534450285 -0.487606446413 C 2.965511181814 0.656499793166 -0.248642566758 C -2.965691664653 -0.656713071926 -0.248724171544 C 3.144437894846 -0.506540789432 0.459063378164 C -3.144356503498 0.506371630313 0.458979369267 H 1.238957089596 1.832051390195 -1.033698041663 H -1.238873774260 -1.831780894129 -1.033590799150 H 3.792045402369 1.278662455170 -0.595574029152 H -3.792179574666 -1.278951631095 -0.595651667774 H 4.081225052863 -0.972599614356 0.762713340861 H -4.081149291172 0.972395846113 0.762647470989 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000427971447 0.001614664009 0.001463470540 S -0.000390181396 -0.001579241505 0.001485273818 C 0.000495673166 -0.002160190422 -0.002008868520 C -0.000463366607 0.002183678872 -0.001999292196 C -0.000458961749 0.000776550665 -0.000266011855 C 0.000417956886 -0.000683774139 -0.000208980594 C -0.001090130257 -0.000950235400 0.000209525324 C 0.000966068989 0.000852242932 0.000158549358 C 0.000955424295 -0.000364490981 0.000667235058 C -0.000843777384 0.000322461890 0.000635210146 H -0.000138038566 0.000030084703 -0.000037969684 H 0.000127034939 -0.000022548183 -0.000033162138 H -0.000094175926 -0.000131032350 0.000030938160 H 0.000081065894 0.000121021769 0.000025350367 H 0.000115597822 -0.000119311161 -0.000059704678 H -0.000108143240 0.000110141133 -0.000066133777 *** Time spent in gradient calculation: 6.65 sec *** * Info * Energy : -1104.3812816286 a.u. * Info * Gradient : 1.499174e-03 a.u. (RMS) * Info * 2.996720e-03 a.u. (Max) * Info * Time : 14.56 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: 628.8819212509 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 241602 points generated in 0.17 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380337874211 0.0000000000 0.04261243 0.00210229 0.00000000 2 -1104.381228111744 -0.0008902375 0.00662989 0.00029251 0.01565839 3 -1104.381216346573 0.0000117652 0.01171567 0.00044926 0.00952828 4 -1104.381234580126 -0.0000182336 0.00228949 0.00012631 0.00558292 5 -1104.381235168399 -0.0000005883 0.00095131 0.00004331 0.00117339 6 -1104.381235285561 -0.0000001172 0.00019817 0.00000726 0.00046415 7 -1104.381235288061 -0.0000000025 0.00014596 0.00000618 0.00013942 8 -1104.381235291029 -0.0000000030 0.00001615 0.00000054 0.00006863 9 -1104.381235291060 -0.0000000000 0.00000863 0.00000030 0.00001390 10 -1104.381235291071 -0.0000000000 0.00000178 0.00000006 0.00000456 11 -1104.381235291072 -0.0000000000 0.00000039 0.00000002 0.00000100 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.76 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3812352911 a.u. Electronic Energy : -1733.2631565420 a.u. Nuclear Repulsion Energy : 628.8819212509 a.u. ------------------------------------ Gradient Norm : 0.0000003925 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 : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25933 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25708 a.u. ( 3 C 1p-1: 0.17) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 9 C 2p0 : -0.15) ( 10 C 1p0 : -0.21) ( 10 C 2p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25486 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22505 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03725 a.u. ( 1 S 3p-1: -0.25) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : -0.23) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.16) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01191 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.20) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.21) ( 8 C 2p0 : -0.21) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03393 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.15) ( 8 C 2p-1: -0.26) ( 8 C 2p0 : 0.16) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03669 a.u. ( 1 S 3p+1: 0.49) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.49) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.57) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.57) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.20) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.20) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.42) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.51) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05612 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 2s : 0.16) ( 3 C 3s : 0.20) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.20) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.29) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.29) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.25) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.25) ( 9 C 2s : -0.16) ( 9 C 3s : -0.62) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000019 a.u. 0.000049 Debye Y : -0.000000 a.u. -0.000000 Debye Z : -0.117978 a.u. -0.299870 Debye Total : 0.117978 a.u. 0.299870 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 1.628085953839 -1.247824044176 0.848291851765 S -1.628100783467 1.247760979034 0.848326055366 C 0.731993295355 0.005312097057 0.018072834939 C -0.732027204502 -0.005368308610 0.018066784474 C 1.594214557689 0.953045657118 -0.494071333474 C -1.594240870525 -0.953099132556 -0.494091345865 C 2.967345491906 0.658041346213 -0.248167672631 C -2.967351238052 -0.658008438919 -0.248181053893 C 3.138823941887 -0.504048563438 0.462929525417 C -3.138868443038 0.504095014419 0.462883955612 H 1.242938150015 1.828877564097 -1.041931782606 H -1.242987294480 -1.828944390387 -1.041946645805 H 3.795477913686 1.280904561403 -0.590201527141 H -3.795493467414 -1.280847932978 -0.590230293086 H 4.073630167380 -0.967495699031 0.776136475858 H -4.073674134030 0.967574014867 0.776047666360 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000261708340 0.000745322089 0.001927748534 S 0.000255780295 -0.000753791071 0.001931523971 C 0.000080906003 -0.002490471930 -0.001635313957 C -0.000088447890 0.002489895800 -0.001639112424 C 0.000106567660 0.000211092689 -0.000133217558 C -0.000099995761 -0.000227205945 -0.000142767917 C 0.000118529734 0.000079891174 -0.000285614170 C -0.000098182837 -0.000066355511 -0.000274253252 C -0.000513007253 0.000179313902 0.000087532184 C 0.000496528199 -0.000169379256 0.000086922561 H 0.000015326175 0.000047634046 0.000018102594 H -0.000013542091 -0.000049273940 0.000017869884 H -0.000007384226 0.000039701568 0.000004601912 H 0.000009699422 -0.000038514073 0.000006026235 H -0.000047451289 0.000031236734 0.000012222046 H 0.000046376395 -0.000029104921 0.000012251341 *** Time spent in gradient calculation: 6.47 sec *** * Info * Energy : -1104.3812352911 a.u. * Info * Gradient : 1.309347e-03 a.u. (RMS) * Info * 2.982297e-03 a.u. (Max) * Info * Time : 13.43 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: 628.6993083606 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 241611 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380701725209 0.0000000000 0.02182197 0.00119675 0.00000000 2 -1104.381204580306 -0.0005028551 0.00229424 0.00010023 0.00892697 3 -1104.381204028490 0.0000005518 0.00336445 0.00012678 0.00296113 4 -1104.381205515127 -0.0000014866 0.00053733 0.00001993 0.00136250 5 -1104.381205540330 -0.0000000252 0.00033643 0.00001506 0.00046205 6 -1104.381205553517 -0.0000000132 0.00015932 0.00000835 0.00022223 7 -1104.381205556459 -0.0000000029 0.00006266 0.00000297 0.00008938 8 -1104.381205557036 -0.0000000006 0.00000841 0.00000030 0.00003362 9 -1104.381205557047 -0.0000000000 0.00000253 0.00000010 0.00000510 10 -1104.381205557048 -0.0000000000 0.00000038 0.00000001 0.00000191 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.15 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3812055570 a.u. Electronic Energy : -1733.0805139177 a.u. Nuclear Repulsion Energy : 628.6993083606 a.u. ------------------------------------ Gradient Norm : 0.0000003844 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: -0.34437 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25927 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25696 a.u. ( 3 C 1p-1: 0.17) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.17) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25476 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22541 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03727 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.16) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01202 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.21) ( 8 C 2p0 : -0.21) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03402 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.16) ( 8 C 2p-1: -0.26) ( 8 C 2p0 : 0.16) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.17) ( 12 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03707 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.56) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.43) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.43) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.51) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05608 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000005 a.u. 0.000013 Debye Y : -0.000002 a.u. -0.000005 Debye Z : -0.120738 a.u. -0.306885 Debye Total : 0.120738 a.u. 0.306885 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 1.631442841340 -1.245775752101 0.853033668556 S -1.631483490032 1.245780068907 0.852984221568 C 0.732360666078 0.004182545180 0.020797464372 C -0.732391140235 -0.004196754590 0.020783357291 C 1.594582220549 0.950458977299 -0.493701633384 C -1.594601975774 -0.950476936977 -0.493724629618 C 2.968268376187 0.657480921744 -0.248075718477 C -2.968283163542 -0.657472061493 -0.248103397651 C 3.142157236408 -0.504432902430 0.462613463403 C -3.142202455840 0.504438512582 0.462583316911 H 1.242608737092 1.824608494664 -1.043772982768 H -1.242629612963 -1.824632637289 -1.043787453579 H 3.795416594648 1.280154143846 -0.592850889161 H -3.795428631880 -1.280144109288 -0.592885636271 H 4.077636711113 -0.968195436844 0.773478587475 H -4.077686410854 0.968198345322 0.773440124379 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000032823794 0.001309745465 0.001857341395 S -0.000035521967 -0.001311445971 0.001853614659 C -0.000009052490 -0.002816362656 -0.001831363278 C 0.000007263644 0.002813806513 -0.001831208652 C 0.000019920045 -0.000172558181 -0.000048524077 C -0.000017082428 0.000166461807 -0.000052627326 C 0.000065050710 0.000162429248 0.000155871894 C -0.000056358031 -0.000155119957 0.000158787326 C -0.000002860087 -0.000075876971 -0.000089852571 C -0.000005306764 0.000077958952 -0.000085882841 H -0.000003032801 -0.000018989857 -0.000011024155 H 0.000003786774 0.000018604119 -0.000011522165 H 0.000012322305 0.000016106904 0.000024674666 H -0.000011415461 -0.000015187510 0.000024778331 H 0.000016483156 -0.000007043154 -0.000059428521 H -0.000017017067 0.000007472058 -0.000058691912 *** Time spent in gradient calculation: 6.51 sec *** * Info * Energy : -1104.3812055570 a.u. * Info * Gradient : 1.438068e-03 a.u. (RMS) * Info * 3.359445e-03 a.u. (Max) * Info * Time : 12.82 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: 628.7139405706 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 241586 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.381449054006 0.0000000000 0.02035673 0.00119160 0.00000000 2 -1104.381186968860 0.0002620851 0.00173805 0.00009206 0.00718857 3 -1104.381187077090 -0.0000001082 0.00199059 0.00010589 0.00285504 4 -1104.381187542303 -0.0000004652 0.00089644 0.00004746 0.00137029 5 -1104.381187643617 -0.0000001013 0.00032395 0.00001410 0.00054556 6 -1104.381187654471 -0.0000000109 0.00015388 0.00000565 0.00018004 7 -1104.381187657456 -0.0000000030 0.00004660 0.00000160 0.00007910 8 -1104.381187657751 -0.0000000003 0.00000798 0.00000031 0.00002145 9 -1104.381187657759 -0.0000000000 0.00000173 0.00000008 0.00000497 10 -1104.381187657760 -0.0000000000 0.00000058 0.00000003 0.00000165 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.34 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811876578 a.u. Electronic Energy : -1733.0951282283 a.u. Nuclear Repulsion Energy : 628.7139405706 a.u. ------------------------------------ Gradient Norm : 0.0000005802 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: -0.34440 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25930 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25683 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25474 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22549 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03712 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.16) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01217 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03414 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.16) ( 8 C 2p-1: -0.26) ( 8 C 2p0 : 0.16) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03703 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.56) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.42) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.51) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05610 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.16) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.16) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000003 a.u. -0.000007 Debye Y : 0.000000 a.u. 0.000001 Debye Z : -0.122248 a.u. -0.310723 Debye Total : 0.122248 a.u. 0.310723 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 1.631364490022 -1.243747106488 0.857186289922 S -1.631406788511 1.243757103180 0.857158240392 C 0.732387344440 0.004748375683 0.022697703466 C -0.732416486943 -0.004741381554 0.022691001213 C 1.594286679231 0.949664785177 -0.494721859813 C -1.594311403324 -0.949660988339 -0.494731087918 C 2.968009683518 0.655796336653 -0.250280780938 C -2.968042008233 -0.655808723511 -0.250313315940 C 3.142032635749 -0.503470540931 0.464694660151 C -3.142063858200 0.503461957400 0.464656442379 H 1.242222654447 1.822635768936 -1.046599591943 H -1.242235523867 -1.822632617322 -1.046599840128 H 3.795215068394 1.276808759683 -0.597888632378 H -3.795241316880 -1.276826185494 -0.597927478428 H 4.077517799318 -0.966279163292 0.776970806402 H -4.077552980738 0.966268956377 0.776922483550 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000012075773 0.001216111859 0.001786277285 S -0.000010678093 -0.001214646223 0.001786415640 C 0.000078418579 -0.002661479164 -0.001826812059 C -0.000076959771 0.002662137333 -0.001826172747 C -0.000007709988 0.000029816396 0.000024717101 C 0.000006120265 -0.000026172101 0.000027002377 C -0.000018578030 -0.000018345233 -0.000025997246 C 0.000013892181 0.000014810247 -0.000028198900 C 0.000004856384 -0.000009506851 0.000059371872 C -0.000000770035 0.000007680728 0.000058676449 H -0.000009974701 -0.000003310529 -0.000000956768 H 0.000009553166 0.000003638183 -0.000000804385 H 0.000001887207 -0.000004470322 -0.000002590035 H -0.000002399126 0.000004156641 -0.000002894340 H 0.000010712075 -0.000000926410 -0.000016307226 H -0.000010442255 0.000000507466 -0.000016483315 *** Time spent in gradient calculation: 6.50 sec *** * Info * Energy : -1104.3811876578 a.u. * Info * Gradient : 1.373978e-03 a.u. (RMS) * Info * 3.229211e-03 a.u. (Max) * Info * Time : 13.00 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: 628.7250526263 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 241589 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.381188225166 0.0000000000 0.00609046 0.00046943 0.00000000 2 -1104.381176858418 0.0000113667 0.00042987 0.00002001 0.00204861 3 -1104.381176893816 -0.0000000354 0.00029984 0.00001134 0.00077174 4 -1104.381176897845 -0.0000000040 0.00024886 0.00001051 0.00031193 5 -1104.381176906101 -0.0000000083 0.00005109 0.00000295 0.00011973 6 -1104.381176906262 -0.0000000002 0.00004021 0.00000182 0.00003725 7 -1104.381176906482 -0.0000000002 0.00000551 0.00000021 0.00001787 8 -1104.381176906485 -0.0000000000 0.00000188 0.00000007 0.00000358 9 -1104.381176906484 0.0000000000 0.00000064 0.00000002 0.00000119 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.52 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811769065 a.u. Electronic Energy : -1733.1062295328 a.u. Nuclear Repulsion Energy : 628.7250526263 a.u. ------------------------------------ Gradient Norm : 0.0000006393 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: -0.34442 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25930 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25676 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25473 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22553 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03708 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.16) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01223 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03415 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.15) ( 8 C 2p-1: -0.26) ( 8 C 2p0 : 0.15) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03705 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.56) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.43) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.42) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.51) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05607 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.16) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.16) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000005 a.u. 0.000014 Debye Y : -0.000001 a.u. -0.000003 Debye Z : -0.121938 a.u. -0.309937 Debye Total : 0.121938 a.u. 0.309937 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 1.630992786865 -1.243281597680 0.858304795543 S -1.631027913250 1.243272042818 0.858282743173 C 0.732353312925 0.004662487665 0.022672671032 C -0.732384141730 -0.004679091295 0.022662675612 C 1.594402327710 0.948984416863 -0.495576905804 C -1.594425540310 -0.949002896092 -0.495594907209 C 2.968053613681 0.655317977076 -0.250476753076 C -2.968072802072 -0.655310807434 -0.250503385612 C 3.141785885259 -0.503440507443 0.465371172377 C -3.141825995873 0.503450892059 0.465334126519 H 1.242524866795 1.821600304409 -1.048134794959 H -1.242549663837 -1.821624830133 -1.048144780990 H 3.795356785594 1.276116547686 -0.598229726988 H -3.795374993551 -1.276106069076 -0.598263450703 H 4.077124980524 -0.965889194938 0.778596805771 H -4.077168127227 0.965905380973 0.778543006561 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000019708209 0.001194230576 0.001801274636 S 0.000017767612 -0.001196290626 0.001800791638 C 0.000038778155 -0.002655155381 -0.001794916731 C -0.000040696735 0.002654212668 -0.001795618238 C -0.000005499061 0.000016343626 -0.000014792947 C 0.000007665005 -0.000021364481 -0.000017949182 C -0.000006992599 0.000000161526 -0.000005345452 C 0.000013569702 0.000004755643 -0.000002354897 C -0.000010072977 -0.000003516807 0.000012398333 C 0.000004299118 0.000006062835 0.000013619692 H -0.000004544807 0.000001400196 0.000001716883 H 0.000005128567 -0.000001837893 0.000001511419 H -0.000001102170 0.000002193541 0.000002095409 H 0.000001795469 -0.000001733348 0.000002432424 H 0.000002536953 0.000003648964 -0.000004959775 H -0.000002923296 -0.000003111910 -0.000004707357 *** Time spent in gradient calculation: 6.64 sec *** * Info * Energy : -1104.3811769065 a.u. * Info * Gradient : 1.366830e-03 a.u. (RMS) * Info * 3.205165e-03 a.u. (Max) * Info * Time : 12.32 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: 628.7206929093 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 241586 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.381137440992 0.0000000000 0.00376235 0.00027841 0.00000000 2 -1104.381170805618 -0.0000333646 0.00028501 0.00001244 0.00123560 3 -1104.381170811466 -0.0000000058 0.00031230 0.00001481 0.00049788 4 -1104.381170821123 -0.0000000097 0.00017729 0.00001035 0.00023133 5 -1104.381170825401 -0.0000000043 0.00003294 0.00000117 0.00009043 6 -1104.381170825493 -0.0000000001 0.00002143 0.00000065 0.00001895 7 -1104.381170825551 -0.0000000001 0.00000326 0.00000011 0.00000870 8 -1104.381170825552 -0.0000000000 0.00000166 0.00000006 0.00000256 9 -1104.381170825552 -0.0000000000 0.00000041 0.00000001 0.00000085 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.77 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811708256 a.u. Electronic Energy : -1733.1018637348 a.u. Nuclear Repulsion Energy : 628.7206929093 a.u. ------------------------------------ Gradient Norm : 0.0000004148 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: -0.34442 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25930 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25673 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25472 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22556 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03705 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 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 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01226 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03416 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.15) ( 8 C 2p-1: -0.26) ( 8 C 2p0 : 0.15) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03706 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.56) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.43) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05606 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.16) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.16) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000012 a.u. -0.000032 Debye Y : 0.000003 a.u. 0.000008 Debye Z : -0.122021 a.u. -0.310148 Debye Total : 0.122021 a.u. 0.310148 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 1.630886797098 -1.243063846082 0.859159306857 S -1.630934015147 1.243088995659 0.859140448421 C 0.732361990862 0.004576105050 0.022933470784 C -0.732389695502 -0.004542649389 0.022932761895 C 1.594526876757 0.948489062284 -0.495858913422 C -1.594555963598 -0.948458886280 -0.495855562645 C 2.968152326391 0.654780821989 -0.250636629263 C -2.968203329269 -0.654817885485 -0.250675436519 C 3.141779013298 -0.503646140116 0.465758848632 C -3.141796143283 0.503618055843 0.465714336007 H 1.242768310013 1.820876673947 -1.048854199549 H -1.242769918629 -1.820840576654 -1.048841211100 H 3.795505236581 1.275317339122 -0.598739221376 H -3.795545265100 -1.275368524266 -0.598782316399 H 4.077041348809 -0.966012806546 0.779333454406 H -4.077062487991 0.965979413072 0.779282161152 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000018747523 0.001195746885 0.001801451148 S 0.000024653390 -0.001190095312 0.001804463993 C 0.000029386636 -0.002659290349 -0.001791022612 C -0.000024108601 0.002662759971 -0.001789367954 C -0.000008403315 0.000014667904 -0.000018896118 C 0.000001817968 0.000000037614 -0.000009660832 C -0.000009209421 -0.000002674884 0.000006453774 C -0.000010280056 -0.000012506860 -0.000001819632 C 0.000003843433 -0.000002945418 -0.000003152277 C 0.000013652864 -0.000003901074 -0.000008030230 H -0.000002953599 0.000002076472 0.000000826044 H 0.000001216091 -0.000000858903 0.000001576227 H -0.000002244397 0.000002539649 0.000001264425 H 0.000000209624 -0.000004059748 0.000000372874 H 0.000000495687 0.000003438321 0.000000857256 H 0.000000676417 -0.000004929606 -0.000000122216 *** Time spent in gradient calculation: 6.60 sec *** * Info * Energy : -1104.3811708256 a.u. * Info * Gradient : 1.367550e-03 a.u. (RMS) * Info * 3.208225e-03 a.u. (Max) * Info * Time : 12.54 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: 628.7088108354 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 241585 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.381066382269 0.0000000000 0.00390041 0.00022203 0.00000000 2 -1104.381167333139 -0.0001009509 0.00041068 0.00002091 0.00121636 3 -1104.381167283404 0.0000000497 0.00074895 0.00004295 0.00070659 4 -1104.381167363124 -0.0000000797 0.00013704 0.00000546 0.00038637 5 -1104.381167364993 -0.0000000019 0.00006915 0.00000204 0.00008582 6 -1104.381167365559 -0.0000000006 0.00002121 0.00000083 0.00003265 7 -1104.381167365607 -0.0000000000 0.00001057 0.00000037 0.00001409 8 -1104.381167365622 -0.0000000000 0.00000080 0.00000003 0.00000478 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 4.98 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811673656 a.u. Electronic Energy : -1733.0899782010 a.u. Nuclear Repulsion Energy : 628.7088108354 a.u. ------------------------------------ Gradient Norm : 0.0000008041 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: -0.34442 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25930 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25671 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25471 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22558 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03704 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 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 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01229 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03417 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.15) ( 8 C 2p-1: -0.26) ( 8 C 2p0 : 0.15) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03707 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.56) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.43) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.42) ( 9 C 3s : -0.50) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05605 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.16) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.16) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000030 a.u. 0.000077 Debye Y : -0.000008 a.u. -0.000020 Debye Z : -0.122172 a.u. -0.310530 Debye Total : 0.122172 a.u. 0.310530 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 1.630659702471 -1.243400283823 0.859999128516 S -1.630686769120 1.243359922111 0.859947185496 C 0.732373212300 0.004234532894 0.023489378115 C -0.732407453175 -0.004311357137 0.023463638444 C 1.594860666548 0.947618502629 -0.495731763084 C -1.594872589898 -0.947697434321 -0.495781382697 C 2.968476978438 0.653685714167 -0.250676466743 C -2.968451503065 -0.653620582523 -0.250689176318 C 3.141736008320 -0.504587652416 0.466030521024 C -3.141812254795 0.504641828273 0.466009451184 H 1.243339000422 1.819904070181 -1.049036934860 H -1.243388292096 -1.820004264153 -1.049080062137 H 3.795945032968 1.273853573567 -0.599173934536 H -3.795928564958 -1.273767226689 -0.599195682004 H 4.076824607242 -0.967135110206 0.779851095796 H -4.076904524326 0.967199929055 0.779809195792 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000024346166 0.001188788182 0.001806852829 S 0.000011597210 -0.001200427585 0.001798797308 C 0.000002262109 -0.002677175862 -0.001787421690 C -0.000012665531 0.002668914946 -0.001790430072 C 0.000002091675 -0.000028753771 0.000009392299 C 0.000011861554 -0.000002255280 -0.000010239501 C 0.000038475446 0.000028367892 0.000003713093 C 0.000003188699 0.000004643128 0.000020867125 C -0.000008857494 0.000017315901 -0.000038988475 C -0.000029236133 -0.000003355212 -0.000027382751 H 0.000004287210 -0.000001402861 0.000000112083 H -0.000000532017 -0.000001103669 -0.000001596112 H 0.000001877618 0.000005940668 -0.000004348673 H 0.000002554435 -0.000002523305 -0.000002529722 H -0.000005268753 0.000005300741 0.000008015935 H 0.000002707218 -0.000002279692 0.000010321940 *** Time spent in gradient calculation: 6.54 sec *** * Info * Energy : -1104.3811673656 a.u. * Info * Gradient : 1.370543e-03 a.u. (RMS) * Info * 3.219030e-03 a.u. (Max) * Info * Time : 11.67 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: 628.7049457498 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 241584 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.381075472165 0.0000000000 0.00342844 0.00015142 0.00000000 2 -1104.381165392173 -0.0000899200 0.00040709 0.00002450 0.00103485 3 -1104.381165320786 0.0000000714 0.00083082 0.00004878 0.00070345 4 -1104.381165419964 -0.0000000992 0.00010659 0.00000366 0.00040634 5 -1104.381165421002 -0.0000000010 0.00005861 0.00000201 0.00007310 6 -1104.381165421426 -0.0000000004 0.00001726 0.00000066 0.00002992 7 -1104.381165421459 -0.0000000000 0.00000879 0.00000032 0.00001190 8 -1104.381165421470 -0.0000000000 0.00000063 0.00000003 0.00000382 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 4.95 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811654215 a.u. Electronic Energy : -1733.0861111712 a.u. Nuclear Repulsion Energy : 628.7049457498 a.u. ------------------------------------ Gradient Norm : 0.0000006310 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: -0.34441 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25930 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25670 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25471 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22559 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03703 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 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 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01230 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03418 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.62) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.15) ( 8 C 2p-1: -0.26) ( 8 C 2p0 : 0.15) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03708 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.56) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.43) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.43) ( 9 C 3s : -0.50) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05605 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.16) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.16) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000003 a.u. 0.000006 Debye Y : -0.000001 a.u. -0.000001 Debye Z : -0.122304 a.u. -0.310867 Debye Total : 0.122304 a.u. 0.310867 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 1.630206030549 -1.243894172733 0.860555269991 S -1.630242443626 1.243889194679 0.860533606301 C 0.732386087586 0.003972975967 0.023866317891 C -0.732417250381 -0.003983757662 0.023857419458 C 1.595240108535 0.946888276548 -0.495574146560 C -1.595265037417 -0.946900965552 -0.495589289233 C 2.968736528383 0.652347195043 -0.250539398229 C -2.968760788891 -0.652345860476 -0.250568088327 C 3.141610820365 -0.505844420628 0.466382613491 C -3.141647529140 0.505849715462 0.466344560677 H 1.244093142237 1.819208909051 -1.049062470844 H -1.244116175608 -1.819226030442 -1.049069714780 H 3.796436600764 1.272078193465 -0.599262012976 H -3.796458921757 -1.272075755387 -0.599297123714 H 4.076498238446 -0.968744026324 0.780290186938 H -4.076537790935 0.968754214913 0.780236808631 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000015735273 0.001195678401 0.001800890274 S 0.000014916214 -0.001196494375 0.001800972591 C 0.000008788343 -0.002669683766 -0.001792700792 C -0.000009960690 0.002669338017 -0.001793164488 C -0.000009814628 -0.000014935978 0.000007595323 C 0.000010800857 0.000012520402 0.000006186359 C 0.000018989233 0.000007789303 0.000014990537 C -0.000015937250 -0.000005563788 0.000016345137 C 0.000020583776 0.000015208825 -0.000037917362 C -0.000023007238 -0.000014006487 -0.000037501578 H 0.000003409494 -0.000001342306 -0.000001898743 H -0.000003153771 0.000001114441 -0.000002010953 H -0.000000482965 0.000003693569 -0.000006047994 H 0.000000750820 -0.000003585992 -0.000005902005 H -0.000005098066 0.000001450676 0.000012545532 H 0.000004952265 -0.000001181135 0.000012633969 *** Time spent in gradient calculation: 6.59 sec *** * Info * Energy : -1104.3811654215 a.u. * Info * Gradient : 1.370151e-03 a.u. (RMS) * Info * 3.215753e-03 a.u. (Max) * Info * Time : 11.71 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: 628.6941563859 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 241592 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380482137258 0.0000000000 0.02195292 0.00118983 0.00000000 2 -1104.381162619869 -0.0006804826 0.00296375 0.00018828 0.00653645 3 -1104.381158344614 0.0000042753 0.00627461 0.00036880 0.00512828 4 -1104.381164020504 -0.0000056759 0.00074196 0.00002554 0.00303351 5 -1104.381164070808 -0.0000000503 0.00040421 0.00001464 0.00050708 6 -1104.381164091796 -0.0000000210 0.00010337 0.00000391 0.00020736 7 -1104.381164092848 -0.0000000011 0.00006278 0.00000237 0.00007465 8 -1104.381164093396 -0.0000000005 0.00000350 0.00000012 0.00002630 9 -1104.381164093398 -0.0000000000 0.00000303 0.00000010 0.00000312 10 -1104.381164093399 -0.0000000000 0.00000050 0.00000002 0.00000138 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.19 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811640934 a.u. Electronic Energy : -1733.0753204793 a.u. Nuclear Repulsion Energy : 628.6941563859 a.u. ------------------------------------ Gradient Norm : 0.0000004986 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: -0.34440 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25930 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25670 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25470 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22561 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03702 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 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 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01231 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03418 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.27) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.15) ( 8 C 2p-1: -0.26) ( 8 C 2p0 : 0.15) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03708 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.56) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.43) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05605 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000085 a.u. -0.000217 Debye Y : 0.000019 a.u. 0.000047 Debye Z : -0.122673 a.u. -0.311803 Debye Total : 0.122673 a.u. 0.311803 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 1.626643341958 -1.248477226450 0.862710470305 S -1.626742839801 1.248639810729 0.862704661599 C 0.732430165552 0.001958828714 0.025902810121 C -0.732445179713 -0.001724479448 0.025940316241 C 1.598006657281 0.942183383883 -0.493803479725 C -1.598058278144 -0.941958144223 -0.493713469713 C 2.970614814699 0.643268646404 -0.248949107754 C -2.970793824313 -0.643482954451 -0.249035341181 C 3.140329596528 -0.515237550732 0.468181016729 C -3.140260257405 0.515053810548 0.468107889056 H 1.249535285241 1.815411758251 -1.047554041266 H -1.249442588002 -1.815132088155 -1.047449034632 H 3.800082750920 1.260352649734 -0.598162098850 H -3.800209731208 -1.260652061811 -0.598242766568 H 4.073775396929 -0.981018504338 0.782138735029 H -4.073715130879 0.980784350841 0.782096788596 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000013912466 0.001212155518 0.001789652549 S 0.000023036774 -0.001176853938 0.001806056372 C 0.000041706218 -0.002640041404 -0.001818201918 C -0.000007216492 0.002660679570 -0.001806928009 C -0.000055649965 0.000039673246 0.000003896452 C 0.000015016080 0.000054143435 0.000062816253 C -0.000047857301 -0.000066582577 0.000053173568 C -0.000075380565 -0.000028105736 -0.000000006949 C 0.000117142341 0.000013985778 -0.000035083044 C -0.000007837389 -0.000058087184 -0.000063803742 H 0.000000810447 -0.000000549206 -0.000009578995 H -0.000011802538 0.000008557341 -0.000004981831 H -0.000009571437 -0.000002946555 -0.000012752280 H -0.000003510433 -0.000006442072 -0.000018603026 H -0.000006386779 -0.000015346075 0.000027162354 H 0.000013615926 0.000005783871 0.000021216223 *** Time spent in gradient calculation: 6.62 sec *** * Info * Energy : -1104.3811640934 a.u. * Info * Gradient : 1.369182e-03 a.u. (RMS) * Info * 3.216249e-03 a.u. (Max) * Info * Time : 12.96 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: 628.6749097478 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 241546 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_scf.h5 * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.01 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.378638854332 0.0000000000 0.06989903 0.00387336 0.00000000 2 -1104.381145985818 -0.0025071315 0.00992013 0.00062381 0.02084417 3 -1104.381097353637 0.0000486322 0.02108492 0.00123235 0.01708864 4 -1104.381161495622 -0.0000641420 0.00251623 0.00008784 0.01019201 5 -1104.381162097056 -0.0000006014 0.00130658 0.00004832 0.00164792 6 -1104.381162317376 -0.0000002203 0.00033634 0.00001314 0.00068396 7 -1104.381162328549 -0.0000000112 0.00020655 0.00000781 0.00024650 8 -1104.381162334498 -0.0000000059 0.00001377 0.00000045 0.00008710 9 -1104.381162334515 -0.0000000000 0.00000942 0.00000029 0.00001098 10 -1104.381162334525 -0.0000000000 0.00000205 0.00000009 0.00000436 11 -1104.381162334527 -0.0000000000 0.00000047 0.00000002 0.00000109 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.90 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811623345 a.u. Electronic Energy : -1733.0560720823 a.u. Nuclear Repulsion Energy : 628.6749097478 a.u. ------------------------------------ Gradient Norm : 0.0000004732 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: -0.34438 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.17) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.19) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.21) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25929 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25671 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25469 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 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: -0.22563 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03702 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 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 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01232 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03419 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.27) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.62) ( 2 S 3p-1: -0.28) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.16) ( 8 C 2p-1: -0.27) ( 8 C 2p0 : 0.15) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03707 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.56) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.43) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05604 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.20) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000241 a.u. -0.000611 Debye Y : 0.000077 a.u. 0.000195 Debye Z : -0.123258 a.u. -0.313290 Debye Total : 0.123258 a.u. 0.313290 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 1.614936424486 -1.263669888523 0.868754506752 S -1.615045795374 1.263977897860 0.868993625219 C 0.732463644588 -0.004798747259 0.031962512704 C -0.732468894164 0.005358278341 0.032097920813 C 1.606826583846 0.926967730679 -0.488106630215 C -1.606969806650 -0.926405392334 -0.487823005374 C 2.976524728309 0.614500119923 -0.243580192937 C -2.977001675426 -0.615052808027 -0.243753497926 C 3.135709432724 -0.545293965607 0.473795396335 C -3.135399356520 0.544866454383 0.473606901550 H 1.266852192978 1.803297654551 -1.042243593071 H -1.266651239271 -1.802598164931 -1.041939770319 H 3.811672135398 1.223417318935 -0.593587191904 H -3.812057977508 -1.224140938208 -0.593740982787 H 4.064529221103 -1.020147023302 0.787919706366 H -4.064211643103 1.019677768587 0.787768267533 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000066940744 0.001232034691 0.001761270455 S 0.000039023653 -0.001136100058 0.001834201541 C 0.000079291684 -0.002578852844 -0.001857980827 C -0.000000013289 0.002647587048 -0.001836617633 C -0.000142401883 0.000126200479 -0.000000108177 C 0.000031106496 0.000122558622 0.000158191246 C -0.000157404917 -0.000199840335 0.000122467724 C -0.000183567442 -0.000064990223 -0.000016527528 C 0.000296451920 0.000025328174 -0.000034894493 C 0.000015850986 -0.000141680952 -0.000133092914 H -0.000001168301 -0.000000003296 -0.000024421149 H -0.000029166510 0.000020017425 -0.000010757208 H -0.000026832857 -0.000013652460 -0.000026992144 H -0.000009095199 -0.000014466912 -0.000041413738 H -0.000012218230 -0.000046262870 0.000058433086 H 0.000033260286 0.000022142184 0.000039220686 *** Time spent in gradient calculation: 6.56 sec *** * Info * Energy : -1104.3811623345 a.u. * Info * Gradient : 1.371817e-03 a.u. (RMS) * Info * 3.222248e-03 a.u. (Max) * Info * Time : 13.61 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: 628.6307251048 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 241597 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.368205448410 0.0000000000 0.24118359 0.01343864 0.00000000 2 -1104.380911509632 -0.0127060612 0.03861792 0.00236452 0.07265186 3 -1104.380173740422 0.0007377692 0.08187139 0.00473659 0.06533921 4 -1104.381142192419 -0.0009684520 0.01030713 0.00038515 0.03964374 5 -1104.381153412671 -0.0000112203 0.00450934 0.00017283 0.00592078 6 -1104.381156009359 -0.0000025967 0.00132842 0.00005548 0.00256211 7 -1104.381156206402 -0.0000001970 0.00073896 0.00002784 0.00097440 8 -1104.381156282253 -0.0000000759 0.00008779 0.00000285 0.00032518 9 -1104.381156283203 -0.0000000010 0.00002576 0.00000085 0.00005353 10 -1104.381156283278 -0.0000000001 0.00001189 0.00000044 0.00001414 11 -1104.381156283296 -0.0000000000 0.00000149 0.00000008 0.00000504 12 -1104.381156283295 0.0000000000 0.00000031 0.00000001 0.00000105 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.41 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811562833 a.u. Electronic Energy : -1733.0118813881 a.u. Nuclear Repulsion Energy : 628.6307251048 a.u. ------------------------------------ Gradient Norm : 0.0000003055 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: -0.34433 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.17) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.19) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.21) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.23) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25928 a.u. ( 1 S 2p0 : 0.20) ( 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25673 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.17) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25466 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.29) ( 5 C 1p0 : 0.18) ( 6 C 1p0 : -0.18) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : -0.17) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22569 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03700 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 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 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01233 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03421 a.u. ( 1 S 4s : -0.18) ( 1 S 3p+1: 0.60) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.61) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.83) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.85) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.16) ( 8 C 2p-1: -0.27) ( 8 C 2p0 : 0.15) ( 9 C 3s : -0.51) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.15) ( 11 H 2s : 0.18) ( 12 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03706 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.47) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.57) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.55) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.43) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.25) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05604 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.16) ( 4 C 3s : 0.20) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000558 a.u. -0.001419 Debye Y : 0.000144 a.u. 0.000367 Debye Z : -0.124522 a.u. -0.316504 Debye Total : 0.124523 a.u. 0.316507 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 1.572847736542 -1.315545143342 0.889321823381 S -1.573274625944 1.316599717396 0.889519938460 C 0.732067709837 -0.028291330441 0.052388125442 C -0.731931853920 0.029898934661 0.052712646825 C 1.636397394830 0.873763675864 -0.468457573707 C -1.636543504033 -0.872192784979 -0.467743022950 C 2.994974564674 0.515045708946 -0.224674863754 C -2.996100649464 -0.516434617692 -0.225073700033 C 3.116878221569 -0.648919765853 0.493033391273 C -3.116287477418 0.647657340820 0.492742893766 H 1.325954428636 1.760477037097 -1.023421941290 H -1.325135404768 -1.758554506581 -1.022659411184 H 3.849396101297 1.095541106269 -0.576440746197 H -3.850210125640 -1.097517027003 -0.576777033745 H 4.029100880538 -1.154764340277 0.807493942969 H -4.028572075513 1.153162050058 0.807455727746 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000191149346 0.001258848602 0.001743194178 S 0.000067220998 -0.001041119073 0.001860642587 C 0.000166613716 -0.002463042945 -0.001961762169 C 0.000076924398 0.002595683788 -0.001886580994 C -0.000332386689 0.000346462038 -0.000019778001 C 0.000086477147 0.000302892016 0.000383477709 C -0.000417300293 -0.000483614103 0.000300216837 C -0.000443314886 -0.000122702108 -0.000057738348 C 0.000691410976 0.000031181434 -0.000078625671 C 0.000032092235 -0.000355531771 -0.000279025868 H -0.000002390808 0.000006502785 -0.000057880328 H -0.000069646470 0.000051268435 -0.000025627412 H -0.000070204216 -0.000029810260 -0.000058116006 H -0.000022367667 -0.000030947838 -0.000097131882 H -0.000035311834 -0.000121472687 0.000130045332 H 0.000081313613 0.000055128226 0.000088209919 *** Time spent in gradient calculation: 6.69 sec *** * Info * Energy : -1104.3811562833 a.u. * Info * Gradient : 1.401308e-03 a.u. (RMS) * Info * 3.209779e-03 a.u. (Max) * Info * Time : 14.28 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: 628.5989418331 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 241620 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.360010018729 0.0000000000 0.33331145 0.01863790 0.00000000 2 -1104.380616665768 -0.0206066470 0.05713021 0.00342785 0.10109510 3 -1104.379019940839 0.0015967249 0.12043189 0.00691666 0.09547889 4 -1104.381115677291 -0.0020957365 0.01574965 0.00058240 0.05844950 5 -1104.381143148669 -0.0000274714 0.00617277 0.00024152 0.00846813 6 -1104.381147956118 -0.0000048074 0.00198993 0.00008476 0.00369327 7 -1104.381148426565 -0.0000004704 0.00102785 0.00003889 0.00144293 8 -1104.381148572380 -0.0000001458 0.00015056 0.00000495 0.00046154 9 -1104.381148575224 -0.0000000028 0.00003355 0.00000115 0.00008506 10 -1104.381148575337 -0.0000000001 0.00001820 0.00000065 0.00001945 11 -1104.381148575379 -0.0000000000 0.00000205 0.00000011 0.00000750 12 -1104.381148575380 -0.0000000000 0.00000047 0.00000002 0.00000156 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.47 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811485754 a.u. Electronic Energy : -1732.9800904085 a.u. Nuclear Repulsion Energy : 628.5989418331 a.u. ------------------------------------ Gradient Norm : 0.0000004679 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: -0.34430 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.17) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.19) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.20) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.22) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25926 a.u. ( 1 S 2p0 : 0.20) ( 1 S 3p-1: 0.19) ( 1 S 3p0 : 0.29) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: -0.20) ( 2 S 3p0 : 0.29) ( 5 C 1p0 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25675 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.19) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.17) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25464 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.29) ( 5 C 1p0 : 0.18) ( 6 C 1p0 : -0.18) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : -0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22572 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03699 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 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 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01234 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03421 a.u. ( 1 S 4s : -0.18) ( 1 S 3p+1: 0.58) ( 1 S 3p-1: -0.32) ( 2 S 4s : 0.18) ( 2 S 3p+1: 0.60) ( 2 S 3p-1: -0.32) ( 3 C 3s : 0.83) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.85) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.16) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.16) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.16) ( 8 C 2p-1: -0.27) ( 9 C 3s : -0.51) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.15) ( 11 H 2s : 0.18) ( 12 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03705 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p-1: -0.16) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.46) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.57) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.55) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.43) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.25) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05602 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.16) ( 4 C 3s : 0.20) ( 4 C 2p-1: 0.33) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.24) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 2p-1: 0.25) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 2p-1: -0.25) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000870 a.u. -0.002212 Debye Y : 0.000377 a.u. 0.000959 Debye Z : -0.125436 a.u. -0.318827 Debye Total : 0.125440 a.u. 0.318836 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 1.511686408723 -1.385789148266 0.916642680185 S -1.511804153325 1.386849572291 0.917625304725 C 0.730053866496 -0.061430385485 0.079983930862 C -0.729916571560 0.063328983739 0.080470079865 C 1.674346367590 0.798179284780 -0.441399278300 C -1.674738669780 -0.796204824557 -0.440377834637 C 3.015121139163 0.377111711219 -0.198142167989 C -3.016964428311 -0.378899117233 -0.198701757083 C 3.084801630949 -0.790812400495 0.519914995560 C -3.083654214591 0.789262481058 0.519304133756 H 1.404963119595 1.697836851959 -0.996983641792 H -1.404163433295 -1.695473751918 -0.995923790245 H 3.894754754849 0.917782311436 -0.551222673332 H -3.896384264307 -0.920128391592 -0.551674530045 H 3.972671246199 -1.338042867203 0.834845192278 H -3.971456819226 1.336408807392 0.834392767610 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000315135835 0.001275638088 0.001668357441 S 0.000097932262 -0.000947159554 0.001949880028 C 0.000143089562 -0.002343975674 -0.002016270169 C 0.000132731861 0.002578717305 -0.001948293791 C -0.000475597716 0.000495897836 -0.000018619253 C 0.000142635925 0.000403344551 0.000539927158 C -0.000639150180 -0.000699922809 0.000430497875 C -0.000650110830 -0.000152624198 -0.000069346986 C 0.001042506545 0.000014833653 -0.000082376687 C 0.000058623116 -0.000519366673 -0.000441882181 H -0.000001826612 0.000005439955 -0.000083970866 H -0.000101611769 0.000072064385 -0.000037128230 H -0.000104447716 -0.000042347223 -0.000086096717 H -0.000030795843 -0.000050273835 -0.000137714099 H -0.000058892822 -0.000174879590 0.000192637499 H 0.000129908231 0.000084021480 0.000123905444 *** Time spent in gradient calculation: 6.79 sec *** * Info * Energy : -1104.3811485754 a.u. * Info * Gradient : 1.446607e-03 a.u. (RMS) * Info * 3.234695e-03 a.u. (Max) * Info * Time : 14.41 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: 628.6464608567 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 241521 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383285010768 0.0000000000 0.13916610 0.00769057 0.00000000 2 -1104.381104067008 0.0021809438 0.01739793 0.00109434 0.04107371 3 -1104.380965002591 0.0001390644 0.03612387 0.00211506 0.03015453 4 -1104.381152211616 -0.0001872090 0.00449048 0.00015644 0.01760645 5 -1104.381154075053 -0.0000018634 0.00241616 0.00008490 0.00322267 6 -1104.381154811106 -0.0000007361 0.00064141 0.00002114 0.00120249 7 -1104.381154851676 -0.0000000406 0.00036569 0.00001459 0.00042762 8 -1104.381154870266 -0.0000000186 0.00002309 0.00000107 0.00015395 9 -1104.381154870312 -0.0000000000 0.00001554 0.00000066 0.00001856 10 -1104.381154870344 -0.0000000000 0.00000408 0.00000014 0.00000735 11 -1104.381154870346 -0.0000000000 0.00000092 0.00000003 0.00000207 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.94 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811548703 a.u. Electronic Energy : -1733.0276157271 a.u. Nuclear Repulsion Energy : 628.6464608567 a.u. ------------------------------------ Gradient Norm : 0.0000009232 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: -0.34435 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.17) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.19) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.21) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.23) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25928 a.u. ( 1 S 2p0 : 0.20) ( 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25672 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.17) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25467 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.29) ( 5 C 1p0 : 0.18) ( 6 C 1p0 : -0.18) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : -0.17) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22567 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03700 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 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 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01233 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03420 a.u. ( 1 S 4s : -0.18) ( 1 S 3p+1: 0.59) ( 1 S 3p-1: -0.31) ( 2 S 4s : 0.18) ( 2 S 3p+1: 0.60) ( 2 S 3p-1: -0.31) ( 3 C 3s : 0.83) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.85) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.16) ( 8 C 2p-1: -0.27) ( 8 C 2p0 : 0.15) ( 9 C 3s : -0.51) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.53) ( 10 C 2p0 : -0.15) ( 11 H 2s : 0.18) ( 12 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03706 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.47) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.57) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.55) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.43) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05603 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.16) ( 4 C 3s : 0.20) ( 4 C 2p-1: 0.33) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 2p-1: -0.25) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000520 a.u. -0.001321 Debye Y : 0.000180 a.u. 0.000458 Debye Z : -0.124207 a.u. -0.315703 Debye Total : 0.124208 a.u. 0.315706 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 1.536917866095 -1.357270011659 0.904535333114 S -1.537183387674 1.358056716961 0.905025439124 C 0.730989430220 -0.047942317329 0.067645095392 C -0.730885967302 0.049302765804 0.067971520366 C 1.659144885531 0.829721306885 -0.452991269041 C -1.659339410743 -0.828357365016 -0.452306171430 C 3.007647506922 0.435049644440 -0.208855614527 C -3.008777874312 -0.436256653381 -0.209211644780 C 3.098200729352 -0.731785898422 0.508850225569 C -3.097603584741 0.730725134057 0.508498367051 H 1.372500878608 1.724494404146 -1.007817202553 H -1.371858528813 -1.722841447738 -1.007104423541 H 3.877352666234 0.992653564496 -0.560191778988 H -3.878264778849 -0.994320887591 -0.560494975729 H 3.996600047042 -1.261734167564 0.823399296167 H -3.996021381365 1.260498432600 0.823180543776 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000199685976 0.001235646426 0.001732990737 S 0.000049751998 -0.001040352921 0.001882605798 C 0.000078859279 -0.002458461535 -0.001935238329 C 0.000126325802 0.002595856862 -0.001880290171 C -0.000308925147 0.000329573152 -0.000032741989 C 0.000093218345 0.000260325454 0.000336070050 C -0.000394240496 -0.000446471547 0.000276371564 C -0.000417130946 -0.000103492045 -0.000044957318 C 0.000641588683 0.000027031948 -0.000062200971 C 0.000039926196 -0.000334606614 -0.000275963629 H -0.000000950392 0.000006531634 -0.000052731497 H -0.000064795677 0.000045335947 -0.000022039024 H -0.000067406988 -0.000025559336 -0.000053314985 H -0.000018725005 -0.000032238020 -0.000086596395 H -0.000037560951 -0.000113148991 0.000121337246 H 0.000080524647 0.000053622898 0.000078633031 *** Time spent in gradient calculation: 6.79 sec *** * Info * Energy : -1104.3811548703 a.u. * Info * Gradient : 1.391348e-03 a.u. (RMS) * Info * 3.207791e-03 a.u. (Max) * Info * Time : 13.87 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: 628.7118971357 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 241598 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.382987941917 0.0000000000 0.20003952 0.01109026 0.00000000 2 -1104.381061145789 0.0019267961 0.02428023 0.00151485 0.05897965 3 -1104.380800196519 0.0002609493 0.04978819 0.00291549 0.04191557 4 -1104.381154639729 -0.0003544432 0.00643645 0.00022357 0.02437240 5 -1104.381158593482 -0.0000039538 0.00333891 0.00011480 0.00461015 6 -1104.381159976786 -0.0000013833 0.00093642 0.00003049 0.00164922 7 -1104.381160065987 -0.0000000892 0.00049731 0.00002031 0.00059352 8 -1104.381160100355 -0.0000000344 0.00004284 0.00000192 0.00021454 9 -1104.381160100571 -0.0000000002 0.00001905 0.00000074 0.00003096 10 -1104.381160100616 -0.0000000000 0.00000655 0.00000021 0.00001007 11 -1104.381160100622 -0.0000000000 0.00000159 0.00000005 0.00000323 12 -1104.381160100623 -0.0000000000 0.00000070 0.00000003 0.00000106 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.47 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811601006 a.u. Electronic Energy : -1733.0930572363 a.u. Nuclear Repulsion Energy : 628.7118971357 a.u. ------------------------------------ Gradient Norm : 0.0000006988 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: -0.34442 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.22) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.21) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.23) ( 2 S 3p0 : 0.18) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25931 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25668 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25471 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 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: -0.22561 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03702 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.27) ( 5 C 1p0 : -0.16) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01230 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03418 a.u. ( 1 S 4s : -0.18) ( 1 S 3p+1: 0.60) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.18) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.61) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.16) ( 8 C 2p-1: -0.27) ( 8 C 2p0 : 0.15) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03708 a.u. ( 1 S 3p+1: 0.48) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.47) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.57) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.56) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.43) ( 9 C 3s : -0.51) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05605 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.16) ( 4 C 3s : 0.20) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000161 a.u. -0.000409 Debye Y : 0.000149 a.u. 0.000378 Debye Z : -0.122549 a.u. -0.311487 Debye Total : 0.122549 a.u. 0.311488 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 1.572822699673 -1.315709212550 0.887042177983 S -1.572452491164 1.315565223681 0.887219965935 C 0.731746046488 -0.029027315114 0.050191282898 C -0.731952104971 0.028686711914 0.050107394514 C 1.635981213971 0.874136297209 -0.469413185968 C -1.636295351520 -0.874385416686 -0.469546310299 C 2.994890386310 0.518296384802 -0.224342127184 C -2.995098339795 -0.518226194029 -0.224423467512 C 3.115842814833 -0.646229854054 0.492947858789 C -3.115504106296 0.646419952638 0.492784134833 H 1.324298593095 1.761196826907 -1.023098240864 H -1.324789763190 -1.761513536150 -1.023232732110 H 3.849513216318 1.100202391865 -0.573283342092 H -3.849921831366 -1.099881258143 -0.573298808238 H 4.029059076391 -1.150598224849 0.806771214198 H -4.028566799498 1.151082787412 0.806564863036 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000058224625 0.001229766708 0.001760230633 S -0.000018647198 -0.001154373790 0.001834630372 C -0.000122115007 -0.002625123172 -0.001785025548 C 0.000035007797 0.002665908071 -0.001811250555 C -0.000040071684 -0.000010072248 0.000014044895 C 0.000009781953 -0.000025592257 -0.000010641276 C -0.000014122267 -0.000033282919 0.000016523231 C -0.000019123645 -0.000012268224 0.000008313353 C 0.000074560423 0.000011864395 0.000001475572 C 0.000031019664 -0.000031943420 -0.000040193008 H -0.000000634444 -0.000004297233 -0.000001143900 H -0.000005125719 -0.000003227795 -0.000004533887 H -0.000002942400 -0.000003054511 -0.000005304776 H 0.000002873570 -0.000006984829 -0.000006972871 H -0.000000074359 -0.000005039454 0.000008008335 H 0.000011322930 0.000007731469 0.000005371078 *** Time spent in gradient calculation: 6.87 sec *** * Info * Energy : -1104.3811601006 a.u. * Info * Gradient : 1.364943e-03 a.u. (RMS) * Info * 3.223185e-03 a.u. (Max) * Info * Time : 14.49 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: 628.7165067507 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 241579 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.381585897936 0.0000000000 0.01585213 0.00086750 0.00000000 2 -1104.381159447174 0.0004264508 0.00211838 0.00013206 0.00475416 3 -1104.381157317914 0.0000021293 0.00444435 0.00025877 0.00364013 4 -1104.381160157105 -0.0000028392 0.00054732 0.00001874 0.00215296 5 -1104.381160185238 -0.0000000281 0.00029025 0.00001034 0.00036908 6 -1104.381160195901 -0.0000000107 0.00007677 0.00000273 0.00014598 7 -1104.381160196478 -0.0000000006 0.00004586 0.00000159 0.00005589 8 -1104.381160196776 -0.0000000003 0.00000359 0.00000010 0.00002061 9 -1104.381160196778 -0.0000000000 0.00000238 0.00000008 0.00000283 10 -1104.381160196778 -0.0000000000 0.00000071 0.00000002 0.00000128 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.21 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811601968 a.u. Electronic Energy : -1733.0976669474 a.u. Nuclear Repulsion Energy : 628.7165067507 a.u. ------------------------------------ Gradient Norm : 0.0000007097 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: -0.34442 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.21) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.23) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.19) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25931 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25668 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25471 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.29) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22560 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03702 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.16) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01230 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03418 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.18) ( 2 S 3p+1: 0.60) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.15) ( 8 C 2p-1: -0.27) ( 8 C 2p0 : 0.16) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.51) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03708 a.u. ( 1 S 3p+1: 0.47) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.57) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.43) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.42) ( 9 C 3s : -0.50) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.51) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05605 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.20) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000197 a.u. 0.000502 Debye Y : -0.000185 a.u. -0.000470 Debye Z : -0.122429 a.u. -0.311182 Debye Total : 0.122429 a.u. 0.311183 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 1.575055241187 -1.312234864013 0.885803536854 S -1.575687059483 1.312396921268 0.885702915135 C 0.731977874286 -0.027053066373 0.048697569042 C -0.731821588609 0.027576271918 0.048837535498 C 1.634434235195 0.877965878943 -0.470903725222 C -1.634148494024 -0.877563508022 -0.470686579515 C 2.993916128881 0.524604000031 -0.225604726236 C -2.993825901038 -0.524769106682 -0.225558861516 C 3.116699991508 -0.639813514972 0.491609072498 C -3.117230254811 0.639541855726 0.491696699619 H 1.321067027836 1.764489250691 -1.024512500609 H -1.320490554971 -1.763987411070 -1.024273079324 H 3.847604468824 1.108048411684 -0.574264564127 H -3.847231828909 -1.108561932131 -0.574326300230 H 4.030874623132 -1.142493746495 0.805333045108 H -4.031609709851 1.141873658013 0.805396666942 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000018698792 0.001150342554 0.001831182729 S -0.000056942695 -0.001245872894 0.001757162612 C -0.000019987429 -0.002675801108 -0.001806140626 C 0.000147295823 0.002637654237 -0.001771898927 C 0.000006100373 0.000050660935 -0.000037943036 C 0.000019997102 0.000032190421 0.000017139447 C -0.000003291891 0.000014006846 0.000001145255 C -0.000002142962 0.000005847661 -0.000001013815 C -0.000049034977 0.000010829001 -0.000015123742 C -0.000046789721 0.000005093410 0.000014480103 H 0.000000252388 0.000006522206 -0.000003916178 H 0.000003246493 0.000005534800 0.000004133208 H -0.000002932414 0.000005308774 -0.000001376949 H -0.000002284309 0.000003131620 0.000000377684 H -0.000005669495 -0.000001626047 -0.000001338867 H -0.000006439912 -0.000003836437 -0.000003021176 *** Time spent in gradient calculation: 6.89 sec *** * Info * Energy : -1104.3811601968 a.u. * Info * Gradient : 1.366391e-03 a.u. (RMS) * Info * 3.228383e-03 a.u. (Max) * Info * Time : 13.27 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: 628.7165067507 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 241579 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.381160196778 0.0000000000 0.00000071 0.00000002 0.00000000 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 1 iterations. Time: 0.64 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3811601968 a.u. Electronic Energy : -1733.0976669474 a.u. Nuclear Repulsion Energy : 628.7165067507 a.u. ------------------------------------ Gradient Norm : 0.0000007097 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: -0.34442 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.21) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: -0.23) ( 1 S 3p0 : 0.18) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.22) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.19) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25931 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 : -0.20) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.20) ( 6 C 2p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25668 a.u. ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.15) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25471 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.29) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 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: -0.22560 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 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03702 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.23) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.16) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.18) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.18) ( 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: -0.01230 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.23) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : -0.20) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.24) ( 9 C 2p0 : -0.23) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03418 a.u. ( 1 S 4s : -0.18) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.18) ( 2 S 3p+1: 0.60) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.15) ( 4 C 3s : -0.84) ( 4 C 1p-1: -0.18) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : -0.15) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.15) ( 8 C 2p-1: -0.27) ( 8 C 2p0 : 0.16) ( 9 C 3s : -0.52) ( 9 C 2p0 : 0.16) ( 10 C 3s : 0.51) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03708 a.u. ( 1 S 3p+1: 0.47) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.48) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.15) ( 4 C 3s : 0.57) ( 4 C 2p+1: -0.22) ( 4 C 2p0 : 0.15) ( 5 C 3s : -0.19) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.19) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.43) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.42) ( 9 C 3s : -0.50) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.51) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05605 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.16) ( 3 C 3s : 0.20) ( 3 C 2p-1: -0.32) ( 4 C 2s : 0.16) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.32) ( 5 C 1p0 : 0.16) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.24) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.24) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000197 a.u. 0.000502 Debye Y : -0.000185 a.u. -0.000470 Debye Z : -0.122429 a.u. -0.311182 Debye Total : 0.122429 a.u. 0.311183 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 1.575055241187 -1.312234864013 0.885803536854 S -1.575687059483 1.312396921268 0.885702915135 C 0.731977874286 -0.027053066373 0.048697569042 C -0.731821588609 0.027576271918 0.048837535498 C 1.634434235195 0.877965878943 -0.470903725222 C -1.634148494024 -0.877563508022 -0.470686579515 C 2.993916128881 0.524604000031 -0.225604726236 C -2.993825901038 -0.524769106682 -0.225558861516 C 3.116699991508 -0.639813514972 0.491609072498 C -3.117230254811 0.639541855726 0.491696699619 H 1.321067027836 1.764489250691 -1.024512500609 H -1.320490554971 -1.763987411070 -1.024273079324 H 3.847604468824 1.108048411684 -0.574264564127 H -3.847231828909 -1.108561932131 -0.574326300230 H 4.030874623132 -1.142493746495 0.805333045108 H -4.031609709851 1.141873658013 0.805396666942 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000018698792 0.001150342554 0.001831182702 S -0.000056942695 -0.001245872894 0.001757162612 C -0.000019987429 -0.002675801108 -0.001806140626 C 0.000147295823 0.002637654237 -0.001771898927 C 0.000006100373 0.000050660935 -0.000037943035 C 0.000019997100 0.000032190422 0.000017139447 C -0.000003291891 0.000014006846 0.000001145255 C -0.000002142961 0.000005847661 -0.000001013815 C -0.000049034977 0.000010829000 -0.000015123742 C -0.000046789721 0.000005093410 0.000014480103 H 0.000000252388 0.000006522206 -0.000003916178 H 0.000003246493 0.000005534800 0.000004133208 H -0.000002932414 0.000005308774 -0.000001376949 H -0.000002284309 0.000003131620 0.000000377684 H -0.000005669495 -0.000001626047 -0.000001338867 H -0.000006439912 -0.000003836437 -0.000003021176 *** Time spent in gradient calculation: 6.74 sec *** * Info * Energy : -1104.3811601968 a.u. * Info * Gradient : 1.366391e-03 a.u. (RMS) * Info * 3.228383e-03 a.u. (Max) * Info * Time : 7.52 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: 629.4420670129 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 241687 points generated in 0.15 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.367069993322 0.0000000000 0.44127242 0.03160423 0.00000000 2 -1104.379456931655 -0.0123869383 0.04700190 0.00174828 0.15219444 3 -1104.379058720794 0.0003982109 0.07621633 0.00338071 0.08177391 4 -1104.379822935461 -0.0007642147 0.02027901 0.00105956 0.04123781 5 -1104.379875242553 -0.0000523071 0.00510719 0.00019183 0.01172797 6 -1104.379877816732 -0.0000025742 0.00292034 0.00011183 0.00342580 7 -1104.379878905620 -0.0000010889 0.00078134 0.00002628 0.00138089 8 -1104.379878981136 -0.0000000755 0.00020173 0.00000797 0.00040857 9 -1104.379878986550 -0.0000000054 0.00007397 0.00000333 0.00014045 10 -1104.379878987412 -0.0000000009 0.00001129 0.00000043 0.00004963 11 -1104.379878987429 -0.0000000000 0.00000453 0.00000017 0.00000825 12 -1104.379878987432 -0.0000000000 0.00000096 0.00000003 0.00000218 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.78 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3798789874 a.u. Electronic Energy : -1733.8219460003 a.u. Nuclear Repulsion Energy : 629.4420670129 a.u. ------------------------------------ Gradient Norm : 0.0000009641 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: -0.20) ( 1 S 2p0 : 0.18) ( 1 S 3p-1: -0.22) ( 1 S 3p0 : 0.20) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.20) ( 2 S 2p0 : 0.17) ( 2 S 3p-1: 0.22) ( 2 S 3p0 : 0.19) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25961 a.u. ( 1 S 2p-1: 0.15) ( 1 S 2p0 : 0.20) ( 1 S 3p-1: 0.21) ( 1 S 3p0 : 0.28) ( 2 S 2p-1: -0.15) ( 2 S 2p0 : 0.20) ( 2 S 3p-1: -0.21) ( 2 S 3p0 : 0.28) ( 5 C 1p0 : -0.18) ( 6 C 1p0 : -0.18) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25388 a.u. ( 1 S 2p-1: 0.16) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: 0.21) ( 1 S 3p0 : 0.28) ( 2 S 2p-1: 0.16) ( 2 S 2p0 : -0.21) ( 2 S 3p-1: 0.21) ( 2 S 3p0 : -0.28) ( 5 C 1p0 : -0.18) ( 6 C 1p0 : 0.18) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : 0.16) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25237 a.u. ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.19) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p0 : 0.15) ( 9 C 1p0 : -0.21) ( 10 C 1p0 : -0.21) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22899 a.u. ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.17) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.17) ( 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: -0.03503 a.u. ( 1 S 3p-1: -0.29) ( 1 S 3p0 : -0.20) ( 2 S 3p-1: 0.29) ( 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 2p-1: -0.16) ( 5 C 2p0 : -0.17) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.17) ( 9 C 1p0 : 0.21) ( 9 C 2p0 : 0.28) ( 10 C 1p0 : 0.21) ( 10 C 2p0 : 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01614 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.20) ( 3 C 1p0 : -0.18) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.21) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.19) ( 8 C 2p0 : -0.19) ( 9 C 1p0 : -0.19) ( 9 C 2p-1: -0.25) ( 9 C 2p0 : -0.21) ( 10 C 1p0 : 0.19) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.21) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03439 a.u. ( 1 S 4s : -0.17) ( 1 S 3p+1: 0.59) ( 1 S 3p-1: -0.28) ( 2 S 4s : 0.17) ( 2 S 3p+1: 0.60) ( 2 S 3p-1: -0.28) ( 3 C 3s : 0.84) ( 3 C 1p-1: -0.17) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : 0.18) ( 4 C 3s : -0.85) ( 4 C 1p-1: -0.17) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : -0.18) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p-1: -0.28) ( 8 C 2p-1: -0.28) ( 9 C 3s : -0.51) ( 9 C 2p0 : 0.15) ( 10 C 3s : 0.52) ( 10 C 2p0 : -0.15) ( 11 H 2s : 0.16) ( 12 H 2s : -0.16) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03923 a.u. ( 1 S 3p+1: 0.45) ( 1 S 3p0 : 0.18) ( 2 S 3p+1: -0.45) ( 2 S 3p0 : 0.17) ( 3 C 3s : 0.56) ( 3 C 2p+1: 0.21) ( 3 C 2p0 : 0.16) ( 4 C 3s : 0.55) ( 4 C 2p+1: -0.21) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.23) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: 0.20) ( 5 C 2p0 : -0.37) ( 6 C 3s : -0.23) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: -0.20) ( 6 C 2p0 : -0.37) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.44) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.44) ( 9 C 3s : -0.50) ( 9 C 1p0 : -0.16) ( 9 C 2p0 : -0.23) ( 10 C 3s : -0.50) ( 10 C 1p0 : -0.16) ( 10 C 2p0 : -0.23) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05421 a.u. ( 1 S 3p+1: 0.56) ( 2 S 3p+1: -0.56) ( 3 C 2s : 0.17) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.17) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.34) ( 5 C 1p0 : 0.15) ( 5 C 2p-1: 0.15) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.15) ( 6 C 2p-1: -0.15) ( 6 C 2p0 : 0.27) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.21) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.21) ( 9 C 2s : -0.17) ( 9 C 3s : -0.64) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.64) ( 10 C 2p-1: -0.26) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : -0.000310 a.u. -0.000789 Debye Y : 0.000246 a.u. 0.000624 Debye Z : -0.101806 a.u. -0.258764 Debye Total : 0.101806 a.u. 0.258766 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 1.555860798842 -1.257785908150 0.951470144163 S -1.555223011161 1.257592746003 0.951506014035 C 0.731369312531 -0.036122269204 0.007535735708 C -0.731710507126 0.035497988758 0.007282871024 C 1.643807038893 0.849961352680 -0.526911718655 C -1.644278136580 -0.850410033354 -0.527359179358 C 2.997992526626 0.512380845904 -0.234498804883 C -2.998238943788 -0.512180356847 -0.234764996870 C 3.105976796877 -0.610648532948 0.548092507542 C -3.105414562414 0.610931660882 0.547850518572 H 1.341583898270 1.710479314322 -1.125874510828 H -1.342373894264 -1.711018600955 -1.126372787691 H 3.858479287429 1.080009574473 -0.592431586814 H -3.859067020490 -1.079354452348 -0.592601808779 H 4.013225067434 -1.091993473460 0.911472374051 H -4.012417180106 1.092681617135 0.911287110933 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000714652252 0.002701380153 0.003268628224 S 0.000775958652 -0.002566867359 0.003372990039 C -0.001164557141 -0.005619678628 -0.004212642654 C 0.000994241262 0.005669893866 -0.004258705931 C 0.000082443449 0.001359901826 0.001585957307 C -0.000124665568 -0.001455369990 0.001513960995 C -0.000190223301 -0.000197735059 -0.000107917443 C 0.000178863238 0.000160902781 -0.000118187257 C 0.000284923455 -0.000435449321 -0.000866522022 C -0.000138668400 0.000404414042 -0.000910599927 H 0.000018194986 0.000099498222 0.000170824888 H -0.000024719401 -0.000114213846 0.000159603094 H -0.000021831509 0.000091326369 0.000134968803 H 0.000026780088 -0.000103292113 0.000129985427 H -0.000056188076 0.000006276190 0.000056508148 H 0.000074176380 -0.000001007883 0.000059259088 *** Time spent in gradient calculation: 6.10 sec *** * Info * Energy : -1104.3798789874 a.u. * Info * Gradient : 3.063444e-03 a.u. (RMS) * Info * 7.160502e-03 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: 629.2321191240 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 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_scf.h5 * Info * Overlap matrix computed in 0.01 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 -1104.370892262836 0.0000000000 0.31767042 0.02313652 0.00000000 2 -1104.379129369182 -0.0082371063 0.02865265 0.00114108 0.10576803 3 -1104.379128534379 0.0000008348 0.03558997 0.00149180 0.04965881 4 -1104.379277464060 -0.0001489297 0.01561702 0.00085719 0.02314480 5 -1104.379309186393 -0.0000317223 0.00409748 0.00013681 0.00845451 6 -1104.379310742028 -0.0000015556 0.00234982 0.00010274 0.00262977 7 -1104.379311516674 -0.0000007746 0.00064959 0.00002828 0.00147946 8 -1104.379311577961 -0.0000000613 0.00016705 0.00000625 0.00042031 9 -1104.379311581339 -0.0000000034 0.00005110 0.00000174 0.00007314 10 -1104.379311581684 -0.0000000003 0.00000686 0.00000029 0.00002761 11 -1104.379311581691 -0.0000000000 0.00000137 0.00000004 0.00000519 12 -1104.379311581692 -0.0000000000 0.00000081 0.00000002 0.00000102 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.44 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3793115817 a.u. Electronic Energy : -1733.6114307057 a.u. Nuclear Repulsion Energy : 629.2321191240 a.u. ------------------------------------ Gradient Norm : 0.0000008067 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: -0.34482 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.20) ( 1 S 2p0 : 0.18) ( 1 S 3p-1: -0.21) ( 1 S 3p0 : 0.20) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.19) ( 2 S 2p0 : 0.18) ( 2 S 3p-1: 0.21) ( 2 S 3p0 : 0.20) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25975 a.u. ( 1 S 2p-1: 0.16) ( 1 S 2p0 : 0.19) ( 1 S 3p-1: 0.22) ( 1 S 3p0 : 0.27) ( 2 S 2p-1: -0.16) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.22) ( 2 S 3p0 : 0.27) ( 5 C 1p0 : -0.17) ( 6 C 1p0 : -0.17) ( 7 C 1p0 : -0.16) ( 8 C 1p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25348 a.u. ( 1 S 2p-1: 0.16) ( 1 S 2p0 : 0.20) ( 1 S 3p-1: 0.22) ( 1 S 3p0 : 0.28) ( 2 S 2p-1: 0.16) ( 2 S 2p0 : -0.20) ( 2 S 3p-1: 0.22) ( 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: -0.24947 a.u. ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.18) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 9 C 1p-1: -0.16) ( 9 C 1p0 : -0.20) ( 10 C 1p-1: 0.16) ( 10 C 1p0 : -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23167 a.u. ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.17) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.17) ( 9 C 1p-1: -0.15) ( 9 C 1p0 : -0.21) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.15) ( 10 C 1p0 : 0.21) ( 10 C 2p0 : 0.17) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03301 a.u. ( 1 S 3p-1: -0.30) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: 0.30) ( 2 S 3p0 : -0.18) ( 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 : -0.16) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.16) ( 9 C 1p-1: 0.15) ( 9 C 1p0 : 0.20) ( 9 C 2p-1: 0.15) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.15) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.15) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01932 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: -0.20) ( 3 C 1p0 : -0.17) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.19) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: -0.28) ( 4 C 2p0 : 0.19) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.17) ( 8 C 2p0 : -0.17) ( 9 C 1p-1: -0.15) ( 9 C 1p0 : -0.19) ( 9 C 2p-1: -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p-1: -0.15) ( 10 C 1p0 : 0.19) ( 10 C 2p-1: -0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03662 a.u. ( 1 S 4s : -0.15) ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.61) ( 1 S 3p-1: -0.27) ( 1 S 3p0 : 0.15) ( 2 S 4s : 0.15) ( 2 S 2p+1: 0.15) ( 2 S 3p+1: 0.61) ( 2 S 3p-1: -0.27) ( 2 S 3p0 : -0.16) ( 3 C 3s : 0.86) ( 3 C 1p-1: -0.16) ( 3 C 2p-1: -0.20) ( 3 C 2p0 : 0.20) ( 4 C 3s : -0.86) ( 4 C 1p-1: -0.16) ( 4 C 2p-1: -0.20) ( 4 C 2p0 : -0.20) ( 7 C 2p-1: -0.28) ( 8 C 2p-1: -0.28) ( 9 C 3s : -0.53) ( 10 C 3s : 0.53) ( 11 H 2s : 0.16) ( 12 H 2s : -0.16) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03935 a.u. ( 1 S 3p+1: 0.44) ( 1 S 3p0 : 0.18) ( 2 S 3p+1: -0.44) ( 2 S 3p0 : 0.18) ( 3 C 3s : 0.53) ( 3 C 2p+1: 0.20) ( 3 C 2p0 : 0.17) ( 4 C 3s : 0.52) ( 4 C 2p+1: -0.20) ( 4 C 2p0 : 0.17) ( 5 C 3s : -0.23) ( 5 C 2p+1: 0.19) ( 5 C 2p0 : -0.36) ( 6 C 3s : -0.23) ( 6 C 2p+1: -0.19) ( 6 C 2p0 : -0.36) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.43) ( 8 C 1p0 : 0.22) ( 8 C 2p0 : 0.43) ( 9 C 3s : -0.48) ( 9 C 1p0 : -0.16) ( 9 C 2p-1: -0.16) ( 9 C 2p0 : -0.22) ( 10 C 3s : -0.48) ( 10 C 1p0 : -0.16) ( 10 C 2p-1: 0.16) ( 10 C 2p0 : -0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05455 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.17) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.35) ( 4 C 2s : 0.17) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.35) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.27) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.27) ( 7 C 2p-1: -0.24) ( 7 C 2p0 : -0.19) ( 8 C 2p-1: 0.24) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 2p-1: -0.26) ( 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 : -0.000069 a.u. -0.000174 Debye Y : 0.000082 a.u. 0.000208 Debye Z : -0.110033 a.u. -0.279676 Debye Total : 0.110033 a.u. 0.279677 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 1.555231617798 -1.225942765220 1.000390714648 S -1.555042126451 1.225703771423 1.000499116432 C 0.731969420794 -0.044642897843 0.003884733492 C -0.732130801759 0.044311110208 0.003793628691 C 1.649034594014 0.814733552043 -0.564805515780 C -1.649217456966 -0.814962444029 -0.565052465023 C 3.002377523215 0.498002766776 -0.246150918894 C -3.002431676686 -0.497845966299 -0.246273602159 C 3.106251168952 -0.584975105085 0.591366619597 C -3.106148585547 0.585160009894 0.591236268864 H 1.349616507609 1.646400670131 -1.204580589124 H -1.349955122174 -1.646651847985 -1.204881516127 H 3.863903204533 1.050915990466 -0.624117081064 H -3.864086095387 -1.050547328831 -0.624249153939 H 4.011813543690 -1.045400546085 0.984928859927 H -4.011634242727 1.045767144735 0.984761731717 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000124705533 0.002274943824 0.001814384079 S 0.000129022315 -0.002249685526 0.001853921124 C -0.001874810178 -0.007138023217 -0.003674667534 C 0.001803821232 0.007151558078 -0.003693197212 C 0.000128183857 0.000678162285 0.001974583822 C -0.000128982420 -0.000745328548 0.001918868620 C 0.000242539496 0.000057722451 -0.000178318468 C -0.000195021291 -0.000040960231 -0.000153654479 C 0.000418880226 0.000085053948 -0.000025153246 C -0.000411413918 -0.000069677629 -0.000035072826 H 0.000060071795 -0.000099827041 -0.000014130487 H -0.000058138834 0.000091138208 -0.000019936074 H 0.000045211409 0.000010580533 0.000001704605 H -0.000037890501 -0.000012201552 0.000003398013 H -0.000006911357 0.000160355319 0.000104766865 H 0.000010165024 -0.000153787578 0.000107030651 *** Time spent in gradient calculation: 6.62 sec *** * Info * Energy : -1104.3793115817 a.u. * Info * Gradient : 3.184459e-03 a.u. (RMS) * Info * 8.248531e-03 a.u. (Max) * Info * Time : 14.21 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: 628.6513786773 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 241806 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.373677284853 0.0000000000 0.32595748 0.02186025 0.00000000 2 -1104.379084024003 -0.0054067392 0.02681206 0.00120562 0.11651887 3 -1104.379189913252 -0.0001058892 0.02156960 0.00080760 0.04340121 4 -1104.379243306733 -0.0000533935 0.00880009 0.00030817 0.01532896 5 -1104.379253015233 -0.0000097085 0.00354971 0.00015157 0.00622774 6 -1104.379254353028 -0.0000013378 0.00209854 0.00009469 0.00272904 7 -1104.379254946539 -0.0000005935 0.00051054 0.00002205 0.00104499 8 -1104.379254978930 -0.0000000324 0.00021268 0.00000938 0.00033205 9 -1104.379254984681 -0.0000000058 0.00005619 0.00000214 0.00009241 10 -1104.379254985071 -0.0000000004 0.00001154 0.00000040 0.00003001 11 -1104.379254985086 -0.0000000000 0.00000545 0.00000025 0.00000627 12 -1104.379254985089 -0.0000000000 0.00000031 0.00000001 0.00000224 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.56 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3792549851 a.u. Electronic Energy : -1733.0306336624 a.u. Nuclear Repulsion Energy : 628.6513786773 a.u. ------------------------------------ Gradient Norm : 0.0000003057 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: -0.34516 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.19) ( 1 S 2p0 : 0.19) ( 1 S 3p-1: -0.20) ( 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: -0.25993 a.u. ( 1 S 2p-1: 0.16) ( 1 S 2p0 : 0.19) ( 1 S 3p-1: 0.23) ( 1 S 3p0 : 0.26) ( 2 S 2p-1: -0.16) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.23) ( 2 S 3p0 : 0.26) ( 5 C 1p0 : -0.17) ( 6 C 1p0 : -0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25330 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 : -0.16) ( 6 C 1p0 : 0.16) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24619 a.u. ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.18) ( 3 C 2p-1: 0.15) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.15) ( 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: -0.23429 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: -0.03058 a.u. ( 1 S 3p-1: -0.31) ( 1 S 3p0 : -0.17) ( 2 S 3p-1: 0.31) ( 2 S 3p0 : -0.17) ( 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: -0.02175 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 : -0.17) ( 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 : 0.16) ( 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: -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p-1: -0.16) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.26) ( 10 C 2p0 : 0.19) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03901 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.64) ( 1 S 3p-1: -0.26) ( 1 S 3p0 : 0.16) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.63) ( 2 S 3p-1: -0.26) ( 2 S 3p0 : -0.16) ( 3 C 3s : 0.90) ( 3 C 1p-1: -0.16) ( 3 C 2p-1: -0.19) ( 3 C 2p0 : 0.22) ( 4 C 3s : -0.89) ( 4 C 1p-1: -0.16) ( 4 C 2p-1: -0.19) ( 4 C 2p0 : -0.22) ( 7 C 2p-1: -0.27) ( 8 C 2p-1: -0.27) ( 9 C 3s : -0.58) ( 10 C 3s : 0.56) ( 10 C 2p-1: 0.15) ( 11 H 2s : 0.18) ( 12 H 2s : -0.18) ( 15 H 2s : 0.17) ( 16 H 2s : -0.16) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03931 a.u. ( 1 S 3p+1: 0.44) ( 1 S 3p0 : 0.19) ( 2 S 3p+1: -0.45) ( 2 S 3p0 : 0.19) ( 3 C 3s : 0.45) ( 3 C 2p+1: 0.18) ( 3 C 2p0 : 0.18) ( 4 C 3s : 0.47) ( 4 C 2p+1: -0.18) ( 4 C 2p0 : 0.18) ( 5 C 3s : -0.18) ( 5 C 2p0 : -0.33) ( 6 C 3s : -0.19) ( 6 C 2p+1: -0.15) ( 6 C 2p0 : -0.33) ( 7 C 1p0 : 0.22) ( 7 C 2p0 : 0.42) ( 8 C 1p0 : 0.21) ( 8 C 2p0 : 0.41) ( 9 C 3s : -0.47) ( 9 C 1p0 : -0.16) ( 9 C 2p-1: -0.16) ( 9 C 2p0 : -0.22) ( 10 C 3s : -0.48) ( 10 C 1p0 : -0.16) ( 10 C 2p-1: 0.16) ( 10 C 2p0 : -0.21) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05484 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.23) ( 3 C 2p-1: -0.35) ( 4 C 2s : 0.16) ( 4 C 3s : 0.23) ( 4 C 2p-1: 0.35) ( 5 C 2p-1: 0.19) ( 5 C 2p0 : 0.26) ( 6 C 2p-1: -0.19) ( 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 : -0.65) ( 9 C 2p-1: 0.26) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 2p-1: -0.26) ( 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 : 0.000048 a.u. 0.000122 Debye Y : -0.000029 a.u. -0.000074 Debye Z : -0.146282 a.u. -0.371812 Debye Total : 0.146282 a.u. 0.371812 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 1.569318589985 -1.192781914754 1.066912323751 S -1.569585350703 1.192833030811 1.066970677482 C 0.733790082941 -0.042650129559 0.042057793253 C -0.733734347442 0.042902930502 0.042187837195 C 1.643761413131 0.780522860684 -0.587990398912 C -1.643726201969 -0.780240374240 -0.587855257975 C 2.999683769577 0.478506060151 -0.266260180914 C -2.999811173128 -0.478656420573 -0.266377376466 C 3.113642546241 -0.563205849155 0.620918241477 C -3.113796412206 0.563011122476 0.620843997190 H 1.337292716383 1.576984900943 -1.268222186397 H -1.337084362511 -1.576600505180 -1.268116653200 H 3.857352630020 1.009033477115 -0.682953157630 H -3.857360516515 -1.009305931913 -0.683172420487 H 4.024189316672 -1.008663033247 1.020437727878 H -4.024410036309 1.008336877554 1.020354080795 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.001016130418 0.000350606478 0.000553926869 S -0.001007590233 -0.000368425181 0.000534833708 C -0.000310210211 -0.005891010067 -0.001833373537 C 0.000389032240 0.005890023788 -0.001801098985 C 0.000177822492 0.000786266226 0.000276138390 C -0.000192848751 -0.000697078037 0.000351340503 C -0.000503116276 0.000148686221 0.000493135872 C 0.000414678427 -0.000199320350 0.000453516886 C 0.000137020212 0.000513368149 0.001110428965 C -0.000103197313 -0.000532888492 0.001093906287 H 0.000012972002 -0.000218652839 -0.000447450103 H -0.000018709944 0.000228632588 -0.000439297835 H -0.000049795494 -0.000156254579 -0.000177064252 H 0.000038561328 0.000153668160 -0.000179869168 H 0.000034805465 -0.000024534107 0.000008461539 H -0.000035576607 0.000016900964 0.000001615854 *** Time spent in gradient calculation: 6.89 sec *** * Info * Energy : -1104.3792549851 a.u. * Info * Gradient : 2.305922e-03 a.u. (RMS) * Info * 6.177499e-03 a.u. (Max) * Info * Time : 14.61 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: 627.6630294313 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 241868 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.370466324807 0.0000000000 0.45685920 0.02343365 0.00000000 2 -1104.379048437907 -0.0085821131 0.03607719 0.00147178 0.16669620 3 -1104.379127845423 -0.0000794075 0.03960521 0.00142906 0.05532881 4 -1104.379290290231 -0.0001624448 0.01976349 0.00087261 0.02397345 5 -1104.379340437105 -0.0000501469 0.00596477 0.00024862 0.01107988 6 -1104.379344061167 -0.0000036241 0.00323713 0.00013242 0.00391632 7 -1104.379345551673 -0.0000014905 0.00068924 0.00002663 0.00189602 8 -1104.379345618382 -0.0000000667 0.00022718 0.00000829 0.00048485 9 -1104.379345624745 -0.0000000064 0.00007514 0.00000263 0.00010279 10 -1104.379345625499 -0.0000000008 0.00000663 0.00000028 0.00003710 11 -1104.379345625507 -0.0000000000 0.00000187 0.00000005 0.00000444 12 -1104.379345625507 0.0000000000 0.00000104 0.00000004 0.00000118 13 -1104.379345625506 0.0000000000 0.00000035 0.00000002 0.00000056 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 13 iterations. Time: 8.51 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3793456255 a.u. Electronic Energy : -1732.0423750568 a.u. Nuclear Repulsion Energy : 627.6630294313 a.u. ------------------------------------ Gradient Norm : 0.0000003500 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: -0.34560 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.16) ( 1 S 2p0 : 0.19) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.21) ( 2 S 4s : 0.18) ( 2 S 2p-1: 0.19) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.21) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25994 a.u. ( 1 S 2p-1: 0.17) ( 1 S 2p0 : 0.18) ( 1 S 3p-1: 0.24) ( 1 S 3p0 : 0.26) ( 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 : -0.16) ( 6 C 1p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25318 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 : -0.20) ( 2 S 3p-1: 0.23) ( 2 S 3p0 : -0.27) ( 5 C 1p0 : -0.15) ( 6 C 1p-1: -0.15) ( 6 C 1p0 : 0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24281 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.15) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: -0.15) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 10 C 1p-1: 0.17) ( 10 C 1p0 : -0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23769 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: -0.17) ( 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: -0.02767 a.u. ( 1 S 3p-1: -0.32) ( 1 S 3p0 : -0.16) ( 2 S 3p-1: 0.32) ( 2 S 3p0 : -0.15) ( 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: 0.17) ( 9 C 1p0 : 0.19) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.16) ( 10 C 1p0 : 0.19) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02375 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: -0.21) ( 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 : -0.17) ( 7 C 2p0 : 0.15) ( 8 C 2p0 : -0.15) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.27) ( 9 C 2p0 : -0.18) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.27) ( 10 C 2p0 : 0.18) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04011 a.u. ( 1 S 3p+1: 0.51) ( 1 S 3p0 : 0.20) ( 2 S 3p+1: -0.42) ( 2 S 3p0 : 0.18) ( 3 C 3s : 0.43) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.15) ( 3 C 2p0 : 0.22) ( 4 C 3s : 0.31) ( 4 C 2p+1: -0.15) ( 4 C 2p0 : 0.19) ( 5 C 2p-1: -0.19) ( 5 C 2p0 : -0.27) ( 6 C 2p-1: 0.20) ( 6 C 2p0 : -0.28) ( 7 C 1p0 : 0.20) ( 7 C 2p-1: 0.15) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : 0.21) ( 8 C 2p-1: -0.18) ( 8 C 2p0 : 0.39) ( 9 C 3s : -0.50) ( 9 C 1p0 : -0.15) ( 9 C 2p-1: -0.15) ( 9 C 2p0 : -0.20) ( 10 C 3s : -0.42) ( 10 C 1p0 : -0.15) ( 10 C 2p-1: 0.17) ( 10 C 2p0 : -0.21) ( 15 H 2s : 0.16) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04096 a.u. ( 1 S 2p+1: -0.16) ( 1 S 3p+1: -0.64) ( 1 S 3p-1: 0.24) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.70) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : 0.15) ( 3 C 3s : -0.91) ( 3 C 1p-1: 0.15) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.22) ( 4 C 3s : 0.96) ( 4 C 1p-1: 0.15) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.25) ( 5 C 2p+1: -0.16) ( 6 C 2p+1: -0.18) ( 7 C 2p-1: 0.26) ( 8 C 2p-1: 0.23) ( 9 C 3s : 0.58) ( 9 C 2p-1: -0.16) ( 10 C 2s : -0.16) ( 10 C 3s : -0.64) ( 10 C 2p+1: -0.15) ( 11 H 2s : -0.19) ( 12 H 2s : 0.20) ( 15 H 2s : -0.18) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05409 a.u. ( 1 S 3p+1: 0.56) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.24) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.16) ( 4 C 3s : 0.25) ( 4 C 2p-1: 0.34) ( 5 C 2p-1: 0.23) ( 5 C 2p0 : 0.24) ( 6 C 2p-1: -0.23) ( 6 C 2p0 : 0.24) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.64) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000655 a.u. 0.001665 Debye Y : -0.000367 a.u. -0.000934 Debye Z : -0.201076 a.u. -0.511085 Debye Total : 0.201078 a.u. 0.511088 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 1.603738553290 -1.145644845601 1.161959438234 S -1.604535722542 1.145079674714 1.161788652972 C 0.735923260397 -0.030737609189 0.126097922675 C -0.735713299763 0.030509884707 0.126194876887 C 1.629042937739 0.741494878887 -0.585561909343 C -1.628461264092 -0.741764010805 -0.585690992525 C 2.997686710056 0.451594799392 -0.307128175910 C -2.996839917662 -0.451019116645 -0.306698535213 C 3.131685327140 -0.545834031096 0.626859535168 C -3.133007582446 0.546145495977 0.627211208541 H 1.299193096735 1.499681791992 -1.297521237535 H -1.298742730084 -1.499958608960 -1.297712853773 H 3.841906655952 0.951680051973 -0.784859928282 H -3.840766526344 -0.951214848164 -0.784762852281 H 4.053660829164 -0.981627425948 1.010506123354 H -4.055284512568 0.981653434952 1.010538231533 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000604499036 -0.000919619255 -0.000334521343 S -0.000833353916 0.000634645002 -0.000590197002 C 0.000330912441 -0.002377969280 -0.000163382981 C -0.000249414113 0.002258187287 -0.000141278356 C 0.000849737239 -0.002435357171 0.001867962382 C -0.000632797709 0.002203246648 0.001661747786 C 0.002647823115 0.002038591814 -0.001108202508 C -0.002118052855 -0.001676923795 -0.000788756114 C -0.002076540138 0.001643816421 0.000724330730 C 0.001428845155 -0.001428843974 0.000926375010 H 0.000151540004 -0.000545378833 -0.000260486258 H -0.000099268864 0.000530479158 -0.000267703994 H 0.000314521714 -0.000115212003 -0.000370745097 H -0.000266152171 0.000161000747 -0.000330979918 H 0.000000740819 -0.000037393111 -0.000425507695 H -0.000053288924 0.000066932851 -0.000399287438 *** Time spent in gradient calculation: 6.56 sec *** * Info * Energy : -1104.3793456255 a.u. * Info * Gradient : 2.034874e-03 a.u. (RMS) * Info * 3.520644e-03 a.u. (Max) * Info * Time : 15.23 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: 627.7417535111 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 241837 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380438056048 0.0000000000 0.32272218 0.01584898 0.00000000 2 -1104.379196659410 0.0012413966 0.03105443 0.00167730 0.12048026 3 -1104.379028906952 0.0001677525 0.05049358 0.00224319 0.04836632 4 -1104.379368068359 -0.0003391614 0.01271722 0.00055549 0.02595300 5 -1104.379386162378 -0.0000180940 0.00563642 0.00019467 0.00781686 6 -1104.379390089296 -0.0000039269 0.00152083 0.00005743 0.00265613 7 -1104.379390371460 -0.0000002822 0.00045962 0.00001694 0.00089936 8 -1104.379390399840 -0.0000000284 0.00014083 0.00000476 0.00026360 9 -1104.379390402517 -0.0000000027 0.00004904 0.00000149 0.00009522 10 -1104.379390402841 -0.0000000003 0.00001343 0.00000046 0.00002865 11 -1104.379390402863 -0.0000000000 0.00000461 0.00000015 0.00000672 12 -1104.379390402866 -0.0000000000 0.00000046 0.00000002 0.00000232 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.60 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3793904029 a.u. Electronic Energy : -1732.1211439140 a.u. Nuclear Repulsion Energy : 627.7417535111 a.u. ------------------------------------ Gradient Norm : 0.0000004556 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: -0.34457 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.20) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25980 a.u. ( 1 S 2p-1: 0.18) ( 1 S 2p0 : 0.18) ( 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 1p-1: -0.15) ( 5 C 1p0 : -0.16) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25284 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) ( 6 C 1p-1: -0.16) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24087 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 : 0.15) ( 4 C 2p-1: -0.15) ( 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: -0.24030 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.21) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02567 a.u. ( 1 S 3p-1: -0.34) ( 1 S 3p0 : -0.16) ( 2 S 3p-1: 0.32) ( 3 C 1p-1: 0.16) ( 3 C 1p0 : 0.22) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.20) ( 4 C 2p0 : 0.26) ( 5 C 2p-1: -0.17) ( 6 C 2p-1: 0.16) ( 7 C 2p-1: -0.16) ( 8 C 2p-1: 0.15) ( 9 C 1p-1: 0.18) ( 9 C 1p0 : 0.19) ( 9 C 2p-1: 0.19) ( 9 C 2p0 : 0.28) ( 10 C 1p-1: -0.16) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.26) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02536 a.u. ( 1 S 3p0 : 0.32) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.34) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.27) ( 4 C 1p-1: -0.22) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.28) ( 4 C 2p0 : 0.17) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.18) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.16) ( 9 C 2p-1: -0.26) ( 9 C 2p0 : -0.15) ( 10 C 1p-1: -0.19) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.28) ( 10 C 2p0 : 0.18) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04153 a.u. ( 1 S 3p+1: 0.47) ( 1 S 3p0 : 0.19) ( 2 S 3p+1: -0.46) ( 2 S 3p0 : 0.19) ( 3 C 3s : 0.31) ( 3 C 1p0 : 0.16) ( 3 C 2p0 : 0.24) ( 4 C 3s : 0.30) ( 4 C 1p0 : 0.16) ( 4 C 2p0 : 0.23) ( 5 C 2p-1: -0.24) ( 5 C 2p0 : -0.23) ( 6 C 2p-1: 0.24) ( 6 C 2p0 : -0.24) ( 7 C 1p0 : 0.20) ( 7 C 2p-1: 0.19) ( 7 C 2p0 : 0.37) ( 8 C 1p0 : 0.20) ( 8 C 2p-1: -0.19) ( 8 C 2p0 : 0.37) ( 9 C 3s : -0.44) ( 9 C 2p-1: -0.17) ( 9 C 2p0 : -0.20) ( 10 C 3s : -0.44) ( 10 C 2p-1: 0.17) ( 10 C 2p0 : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04279 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.69) ( 1 S 3p-1: 0.25) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.69) ( 2 S 3p-1: 0.25) ( 3 C 3s : -0.96) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.96) ( 4 C 2p-1: 0.16) ( 4 C 2p0 : 0.25) ( 5 C 2p+1: -0.19) ( 6 C 2p+1: -0.19) ( 7 C 2p-1: 0.23) ( 8 C 2p-1: 0.23) ( 9 C 2s : 0.16) ( 9 C 3s : 0.63) ( 9 C 2p+1: -0.15) ( 10 C 2s : -0.16) ( 10 C 3s : -0.64) ( 10 C 2p+1: -0.15) ( 11 H 2s : -0.21) ( 12 H 2s : 0.21) ( 15 H 2s : -0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05345 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.28) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.16) ( 4 C 3s : 0.28) ( 4 C 2p-1: 0.33) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.22) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.22) ( 7 C 1p-1: -0.15) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.17) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.35) ( 16 H 2s : 0.35) Ground State Dipole Moment ---------------------------- X : 0.000003 a.u. 0.000008 Debye Y : -0.000110 a.u. -0.000279 Debye Z : -0.232765 a.u. -0.591630 Debye Total : 0.232765 a.u. 0.591630 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 1.622090796740 -1.102762037903 1.221419468278 S -1.622714901834 1.103148109336 1.221765696219 C 0.736140263161 -0.013555801930 0.173543457478 C -0.735752104092 0.014730013392 0.174117997051 C 1.611119817468 0.724745563864 -0.592395659310 C -1.611035087460 -0.723543935870 -0.591483210947 C 2.980743282539 0.422621982575 -0.330039091160 C -2.981361913157 -0.423420125941 -0.330385561378 C 3.145099162581 -0.540704461414 0.634136071052 C -3.145162975119 0.539933147220 0.633840501787 H 1.270831888640 1.460983090132 -1.322332711027 H -1.270053493210 -1.459480992749 -1.321350558731 H 3.816035937265 0.901509322831 -0.843268729404 H -3.816261331798 -0.902889274134 -0.843768985493 H 4.074837907516 -0.964150945845 1.013288868854 H -4.075066962200 0.962862300164 1.013125112298 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.001435475861 0.000094222556 -0.002044982415 S -0.001333037946 -0.000114977533 -0.002044758866 C 0.001208731744 0.001706246492 -0.000112713204 C -0.000886011760 -0.001676241735 0.000015001885 C -0.001054701402 0.000086616478 -0.000880987402 C 0.000928392263 0.000337358186 -0.000468930510 C -0.001946761926 -0.001397515655 0.001300570359 C 0.001428594552 0.001102746842 0.001006688765 C 0.002437653423 0.000062761025 0.002000395206 C -0.002129901001 -0.000180634686 0.001864721854 H -0.000291902241 -0.000167270918 -0.000213438869 H 0.000252946235 0.000208652734 -0.000170689828 H -0.000164949789 -0.000384114857 0.000021996536 H 0.000103675826 0.000361477934 -0.000002904997 H 0.000295224075 -0.000311272531 -0.000116310559 H -0.000283388419 0.000271766463 -0.000153671812 *** Time spent in gradient calculation: 6.71 sec *** * Info * Energy : -1104.3793904029 a.u. * Info * Gradient : 1.836786e-03 a.u. (RMS) * Info * 3.153993e-03 a.u. (Max) * Info * Time : 14.47 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: 628.2018960527 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 241837 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.378110980274 0.0000000000 0.07804512 0.00384917 0.00000000 2 -1104.379475925266 -0.0013649450 0.01416788 0.00070145 0.03185789 3 -1104.379406816683 0.0000691086 0.02698547 0.00126490 0.01904044 4 -1104.379503865832 -0.0000970491 0.00468773 0.00020262 0.01203544 5 -1104.379506597415 -0.0000027316 0.00144308 0.00005295 0.00233946 6 -1104.379506873781 -0.0000002764 0.00029251 0.00000977 0.00076255 7 -1104.379506881857 -0.0000000081 0.00016877 0.00000708 0.00021191 8 -1104.379506885615 -0.0000000038 0.00003396 0.00000123 0.00008448 9 -1104.379506885747 -0.0000000001 0.00001786 0.00000053 0.00002463 10 -1104.379506885794 -0.0000000000 0.00000289 0.00000010 0.00000906 11 -1104.379506885794 -0.0000000000 0.00000080 0.00000004 0.00000215 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.80 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3795068858 a.u. Electronic Energy : -1732.5814029385 a.u. Nuclear Repulsion Energy : 628.2018960527 a.u. ------------------------------------ Gradient Norm : 0.0000007955 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: -0.34595 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.20) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26016 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 : 0.18) ( 2 S 3p-1: -0.25) ( 2 S 3p0 : 0.24) ( 5 C 1p-1: -0.15) ( 5 C 1p0 : -0.16) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25309 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) ( 6 C 1p-1: -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24038 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: -0.18) ( 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: -0.23944 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02575 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 7 C 2p-1: -0.16) ( 8 C 2p-1: 0.16) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02512 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.33) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.33) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.21) ( 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) ( 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: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04137 a.u. ( 1 S 3p+1: 0.41) ( 1 S 3p0 : 0.18) ( 2 S 3p+1: -0.56) ( 2 S 3p-1: 0.15) ( 2 S 3p0 : 0.21) ( 3 C 3s : 0.23) ( 3 C 2p0 : 0.20) ( 4 C 2s : 0.16) ( 4 C 3s : 0.43) ( 4 C 1p0 : 0.17) ( 4 C 2p0 : 0.25) ( 5 C 2p-1: -0.22) ( 5 C 2p0 : -0.24) ( 6 C 2p-1: 0.21) ( 6 C 2p0 : -0.23) ( 7 C 1p0 : 0.20) ( 7 C 2p-1: 0.19) ( 7 C 2p0 : 0.37) ( 8 C 1p0 : 0.19) ( 8 C 2p0 : 0.36) ( 9 C 3s : -0.40) ( 9 C 2p-1: -0.18) ( 9 C 2p0 : -0.20) ( 10 C 3s : -0.53) ( 10 C 1p0 : -0.15) ( 10 C 2p0 : -0.19) ( 16 H 2s : 0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04145 a.u. ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.73) ( 1 S 3p-1: 0.26) ( 1 S 3p0 : -0.16) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.63) ( 2 S 3p-1: 0.23) ( 3 C 3s : -0.99) ( 3 C 1p-1: 0.15) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.27) ( 4 C 3s : 0.92) ( 4 C 2p-1: 0.15) ( 4 C 2p0 : 0.22) ( 5 C 2p+1: -0.19) ( 6 C 2p+1: -0.17) ( 7 C 2p-1: 0.21) ( 8 C 2p-1: 0.25) ( 9 C 2s : 0.17) ( 9 C 3s : 0.68) ( 9 C 2p+1: -0.16) ( 10 C 3s : -0.58) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.22) ( 12 H 2s : 0.19) ( 15 H 2s : -0.23) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05247 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 2s : 0.15) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.15) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.33) ( 5 C 2p-1: 0.26) ( 5 C 2p0 : 0.23) ( 6 C 2p-1: -0.26) ( 6 C 2p0 : 0.23) ( 7 C 1p-1: -0.16) ( 7 C 2p-1: -0.28) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.16) ( 8 C 2p-1: 0.28) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.62) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.62) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000041 a.u. -0.000105 Debye Y : 0.000085 a.u. 0.000217 Debye Z : -0.213095 a.u. -0.541633 Debye Total : 0.213095 a.u. 0.541633 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 1.608110886327 -1.108079104739 1.213947361931 S -1.608044769284 1.108092864680 1.213821099473 C 0.734822633457 -0.017651796841 0.157723066921 C -0.734889099173 0.017433961735 0.157743533958 C 1.614708714673 0.727754587747 -0.597585132703 C -1.614858551387 -0.727767076621 -0.597679122031 C 2.982816422954 0.428842414560 -0.326397870835 C -2.982972113222 -0.428798608189 -0.326604551660 C 3.131943373728 -0.541149762996 0.633768312221 C -3.131868321668 0.541169375119 0.633625498212 H 1.279034051259 1.469775444873 -1.323913044474 H -1.279221615962 -1.469775395763 -1.324034725143 H 3.822907974523 0.913727850386 -0.826219558316 H -3.823112498431 -0.913552544190 -0.826474907436 H 4.058048883440 -0.961862656840 1.024064193676 H -4.057927934222 0.961874837541 1.024029587146 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000306993854 -0.001066004496 0.000139575754 S -0.000289769899 0.001098343514 0.000141743580 C 0.000859527981 0.000323336455 0.000465806294 C -0.000860496687 -0.000333388894 0.000484205750 C -0.000061951845 0.000187858611 -0.001029607628 C 0.000042080350 -0.000155538945 -0.001013685708 C -0.000331353005 0.000005735303 0.000137212555 C 0.000287053532 -0.000034955479 0.000105892756 C -0.000571766906 0.000426071014 0.000609039815 C 0.000624114039 -0.000446520573 0.000599227610 H -0.000016543124 0.000015366358 -0.000202958889 H 0.000011809174 -0.000012527101 -0.000202197777 H -0.000079479409 -0.000029591815 -0.000073314796 H 0.000075423265 0.000028963466 -0.000078507494 H -0.000030423052 -0.000088022145 -0.000042803005 H 0.000034802244 0.000080866462 -0.000041246151 *** Time spent in gradient calculation: 6.63 sec *** * Info * Energy : -1104.3795068858 a.u. * Info * Gradient : 7.516051e-04 a.u. (RMS) * Info * 1.144734e-03 a.u. (Max) * Info * Time : 14.58 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: 628.0422548009 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 241856 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.377999226591 0.0000000000 0.05396356 0.00261668 0.00000000 2 -1104.379517718178 -0.0015184916 0.00650119 0.00029417 0.02440448 3 -1104.379512726564 0.0000049916 0.00952404 0.00043055 0.00972053 4 -1104.379525276632 -0.0000125501 0.00178653 0.00006360 0.00494681 5 -1104.379525568325 -0.0000002917 0.00112441 0.00004537 0.00134894 6 -1104.379525715981 -0.0000001477 0.00042447 0.00002020 0.00054409 7 -1104.379525733154 -0.0000000172 0.00023314 0.00001086 0.00026412 8 -1104.379525740851 -0.0000000077 0.00002343 0.00000077 0.00010673 9 -1104.379525740923 -0.0000000001 0.00000504 0.00000018 0.00001553 10 -1104.379525740927 -0.0000000000 0.00000167 0.00000006 0.00000421 11 -1104.379525740928 -0.0000000000 0.00000079 0.00000003 0.00000111 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 9.62 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3795257409 a.u. Electronic Energy : -1732.4217805419 a.u. Nuclear Repulsion Energy : 628.0422548009 a.u. ------------------------------------ Gradient Norm : 0.0000007860 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: -0.34564 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.20) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.22) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.19) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26002 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: -0.25304 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 : -0.26) ( 5 C 1p0 : -0.15) ( 6 C 1p-1: -0.15) ( 6 C 1p0 : 0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24087 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: -0.18) ( 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: -0.23941 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 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: -0.02627 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.15) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 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: 0.18) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02486 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.33) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.33) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.16) ( 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: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04130 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.68) ( 1 S 3p-1: 0.25) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 2 S 3p-1: 0.25) ( 3 C 3s : -0.94) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.93) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.24) ( 5 C 2p+1: -0.18) ( 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: -0.15) ( 10 C 2s : -0.15) ( 10 C 3s : -0.61) ( 10 C 2p-1: -0.15) ( 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: 0.04209 a.u. ( 1 S 3p+1: -0.46) ( 1 S 3p0 : -0.19) ( 2 S 3p+1: 0.48) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.32) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.22) ( 4 C 3s : -0.35) ( 4 C 1p0 : -0.16) ( 4 C 2p0 : -0.23) ( 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: -0.18) ( 7 C 2p0 : -0.38) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.17) ( 8 C 2p0 : -0.38) ( 9 C 3s : 0.45) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.47) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05210 a.u. ( 1 S 3p+1: 0.56) ( 2 S 3p+1: -0.56) ( 3 C 2s : 0.16) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.33) ( 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 1p-1: -0.15) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000123 a.u. 0.000313 Debye Y : -0.000032 a.u. -0.000081 Debye Z : -0.205314 a.u. -0.521855 Debye Total : 0.205314 a.u. 0.521855 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 1.609664535268 -1.111125025581 1.207726849558 S -1.609861159853 1.110935854302 1.207721111224 C 0.734667162975 -0.021850455726 0.152387438014 C -0.734643525737 0.021719974692 0.152469821050 C 1.617636735737 0.730784852486 -0.592281682758 C -1.617586484402 -0.730818172351 -0.592290906415 C 2.986486579573 0.432084294571 -0.324420128120 C -2.986410802297 -0.431942251606 -0.324463615649 C 3.134768861463 -0.546485639146 0.626939110170 C -3.135055146289 0.546537548469 0.626922727625 H 1.282647052994 1.479101332279 -1.312287135002 H -1.282615279823 -1.479113713110 -1.312326086618 H 3.826346935246 0.922246043352 -0.819557186688 H -3.826206426919 -0.922047810620 -0.819756030342 H 4.060422481894 -0.968995134888 1.016326519634 H -4.060763281322 0.969003588319 1.016241721147 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000283642864 0.000270395744 0.000283903689 S -0.000325135239 -0.000325231330 0.000228403081 C -0.000322447658 -0.001266818512 -0.000242835732 C 0.000358589780 0.001242839323 -0.000221463753 C 0.000154674972 -0.000390463227 0.000119591993 C -0.000119669037 0.000369123810 0.000104907471 C 0.000333793014 0.000405150847 0.000038084544 C -0.000257560441 -0.000349241824 0.000084840120 C -0.000180772222 -0.000042579238 -0.000118518906 C 0.000071006639 0.000076495634 -0.000085173827 H 0.000033445827 -0.000038750096 -0.000032147033 H -0.000025752514 0.000037717036 -0.000030709931 H 0.000036319793 0.000045609166 0.000006376738 H -0.000030169117 -0.000036984302 0.000012267787 H 0.000011710509 0.000014232996 -0.000076368054 H -0.000021725352 -0.000011465563 -0.000073155923 *** Time spent in gradient calculation: 6.79 sec *** * Info * Energy : -1104.3795257409 a.u. * Info * Gradient : 5.536261e-04 a.u. (RMS) * Info * 1.329575e-03 a.u. (Max) * Info * Time : 16.57 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: 628.1859808374 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 241837 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380547873254 0.0000000000 0.04080743 0.00221987 0.00000000 2 -1104.379527900069 0.0010199732 0.00435609 0.00020117 0.01621880 3 -1104.379523434129 0.0000044659 0.00748492 0.00036495 0.00724844 4 -1104.379531388080 -0.0000079540 0.00152414 0.00006236 0.00390814 5 -1104.379531604675 -0.0000002166 0.00085951 0.00003113 0.00107380 6 -1104.379531692310 -0.0000000876 0.00028766 0.00001151 0.00045396 7 -1104.379531702179 -0.0000000099 0.00013189 0.00000495 0.00018239 8 -1104.379531704557 -0.0000000024 0.00001206 0.00000043 0.00005522 9 -1104.379531704575 -0.0000000000 0.00000429 0.00000017 0.00000863 10 -1104.379531704577 -0.0000000000 0.00000197 0.00000008 0.00000299 11 -1104.379531704577 0.0000000000 0.00000045 0.00000002 0.00000097 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.99 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3795317046 a.u. Electronic Energy : -1732.5655125419 a.u. Nuclear Repulsion Energy : 628.1859808374 a.u. ------------------------------------ Gradient Norm : 0.0000004479 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: -0.34571 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: -0.26005 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: -0.25302 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: -0.24062 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: -0.18) ( 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: -0.23961 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02592 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 7 C 2p-1: -0.16) ( 8 C 2p-1: 0.16) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02506 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.33) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.33) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.16) ( 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: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04149 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.67) ( 1 S 3p-1: 0.25) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 2 S 3p-1: 0.25) ( 3 C 3s : -0.95) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.95) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.24) ( 5 C 2p+1: -0.18) ( 6 C 2p+1: -0.18) ( 7 C 2p-1: 0.24) ( 8 C 2p-1: 0.24) ( 9 C 2s : 0.16) ( 9 C 3s : 0.62) ( 9 C 2p-1: -0.15) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04211 a.u. ( 1 S 3p+1: -0.48) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.48) ( 2 S 3p0 : -0.19) ( 3 C 2s : -0.15) ( 3 C 3s : -0.33) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.23) ( 4 C 2s : -0.15) ( 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: -0.17) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.17) ( 8 C 2p0 : -0.37) ( 9 C 3s : 0.46) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.46) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05200 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.15) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.15) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.33) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.23) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.23) ( 7 C 1p-1: -0.15) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000001 a.u. -0.000003 Debye Y : 0.000037 a.u. 0.000094 Debye Z : -0.208162 a.u. -0.529094 Debye Total : 0.208162 a.u. 0.529094 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 1.608947675022 -1.104679464145 1.214629926585 S -1.608969827078 1.104551800227 1.214643175774 C 0.734588909057 -0.018904523974 0.155828092977 C -0.734655001374 0.018747534176 0.155829977156 C 1.616372384196 0.729480923372 -0.594186391880 C -1.616454820768 -0.729522733169 -0.594280623597 C 2.985058009831 0.428374758963 -0.327743850092 C -2.985121930200 -0.428301307179 -0.327873231300 C 3.134072220529 -0.543950831739 0.629917950218 C -3.134113444065 0.544000079874 0.629817777340 H 1.280977047188 1.474678118529 -1.317173039328 H -1.281090928534 -1.474709143000 -1.317293930092 H 3.824882860070 0.914333707686 -0.827047177664 H -3.824965302624 -0.914164525119 -0.827238121315 H 4.059801009781 -0.964190856078 1.021589538519 H -4.059828552045 0.964290866503 1.021468339792 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000006354632 0.000137255420 0.000167849072 S -0.000007786455 -0.000137025670 0.000169252398 C -0.000056807497 -0.000533802518 -0.000186118289 C 0.000052915992 0.000531258240 -0.000181648276 C 0.000046135051 -0.000002294031 0.000114764245 C -0.000044984445 -0.000001133328 0.000107408465 C 0.000108282205 0.000004112402 -0.000137998653 C -0.000102104462 -0.000001943810 -0.000134081851 C -0.000084642643 0.000079179791 0.000044505515 C 0.000081917451 -0.000075135741 0.000044584092 H 0.000009338415 -0.000009852527 0.000007329368 H -0.000008966146 0.000008716008 0.000007149728 H 0.000012612958 -0.000000583752 -0.000014909432 H -0.000011972454 0.000000718422 -0.000014590956 H 0.000002629438 0.000023522740 0.000001895181 H -0.000002920806 -0.000022990762 0.000002269465 *** Time spent in gradient calculation: 7.00 sec *** * Info * Energy : -1104.3795317046 a.u. * Info * Gradient : 2.312313e-04 a.u. (RMS) * Info * 5.681657e-04 a.u. (Max) * Info * Time : 14.14 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: 628.2129872805 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 241847 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.379830932030 0.0000000000 0.01422090 0.00091900 0.00000000 2 -1104.379530294159 0.0003006379 0.00138783 0.00007226 0.00556164 3 -1104.379529967902 0.0000003263 0.00222849 0.00009987 0.00230888 4 -1104.379530654261 -0.0000006864 0.00054463 0.00002288 0.00120970 5 -1104.379530684956 -0.0000000307 0.00027360 0.00000960 0.00035315 6 -1104.379530693873 -0.0000000089 0.00009252 0.00000372 0.00014572 7 -1104.379530694894 -0.0000000010 0.00004276 0.00000141 0.00006221 8 -1104.379530695152 -0.0000000003 0.00000384 0.00000014 0.00001884 9 -1104.379530695154 -0.0000000000 0.00000216 0.00000008 0.00000287 10 -1104.379530695155 -0.0000000000 0.00000061 0.00000002 0.00000114 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.49 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3795306952 a.u. Electronic Energy : -1732.5925179757 a.u. Nuclear Repulsion Energy : 628.2129872805 a.u. ------------------------------------ Gradient Norm : 0.0000006089 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: -0.34571 a.u. ( 1 S 4s : 0.16) ( 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: -0.26006 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: -0.25301 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: -0.24046 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: -0.18) ( 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: -0.23977 a.u. ( 3 C 1p-1: 0.16) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02582 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 7 C 2p-1: -0.16) ( 8 C 2p-1: 0.16) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02512 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.33) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.33) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.16) ( 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: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04153 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.68) ( 1 S 3p-1: 0.25) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 2 S 3p-1: 0.25) ( 3 C 3s : -0.95) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.95) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.24) ( 5 C 2p+1: -0.18) ( 6 C 2p+1: -0.18) ( 7 C 2p-1: 0.24) ( 8 C 2p-1: 0.24) ( 9 C 2s : 0.16) ( 9 C 3s : 0.63) ( 9 C 2p+1: -0.15) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04220 a.u. ( 1 S 3p+1: -0.48) ( 1 S 3p0 : -0.19) ( 2 S 3p+1: 0.48) ( 2 S 3p0 : -0.20) ( 3 C 2s : -0.15) ( 3 C 3s : -0.33) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.23) ( 4 C 2s : -0.15) ( 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: -0.17) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.17) ( 8 C 2p0 : -0.37) ( 9 C 3s : 0.46) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.47) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05190 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.15) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.15) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.33) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.23) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.23) ( 7 C 1p-1: -0.15) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.62) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000041 a.u. 0.000105 Debye Y : -0.000006 a.u. -0.000015 Debye Z : -0.209252 a.u. -0.531865 Debye Total : 0.209252 a.u. 0.531865 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 1.609089439877 -1.102497190561 1.217432429521 S -1.609195980004 1.102400501175 1.217388855498 C 0.734585735530 -0.018164325630 0.157352121466 C -0.734646119315 0.018064595222 0.157329760776 C 1.615859194074 0.728262518112 -0.595103746816 C -1.615879687147 -0.728302007274 -0.595220758280 C 2.984530190204 0.427496238855 -0.328159554511 C -2.984516445876 -0.427404048241 -0.328243396691 C 3.134080112210 -0.543819509530 0.630429044531 C -3.134227266334 0.543857497707 0.630372450808 H 1.280242337724 1.472112844534 -1.319384035963 H -1.280283889924 -1.472141129646 -1.319524373846 H 3.824218050254 0.912622600467 -0.828485497493 H -3.824190974719 -0.912481999651 -0.828632683618 H 4.059912190227 -0.963766558629 1.022161772677 H -4.060078029993 0.963795514075 1.022076699781 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000016220835 0.000164442418 0.000183906704 S -0.000001064576 -0.000179229170 0.000165460403 C 0.000021769415 -0.000324350080 -0.000149277023 C -0.000025485827 0.000313217407 -0.000148013849 C -0.000004500371 -0.000029041917 -0.000049000036 C 0.000021338924 0.000004766834 -0.000074386643 C -0.000002393913 0.000036733092 0.000032420253 C 0.000049916153 -0.000006033984 0.000061146111 C -0.000019147783 -0.000019602682 -0.000021740357 C -0.000029593062 0.000035347601 -0.000004957605 H -0.000001708246 -0.000000809739 -0.000001644407 H 0.000005970212 -0.000001412666 -0.000003148817 H -0.000001245470 0.000005606147 0.000003495530 H 0.000005982347 -0.000002106025 0.000006775802 H -0.000001086340 -0.000001765083 -0.000003270273 H -0.000002550385 0.000004252795 -0.000000294004 *** Time spent in gradient calculation: 7.00 sec *** * Info * Energy : -1104.3795306952 a.u. * Info * Gradient : 1.562846e-04 a.u. (RMS) * Info * 3.577157e-04 a.u. (Max) * Info * Time : 13.64 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: 628.2046900846 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 241841 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.379483215881 0.0000000000 0.00348147 0.00021597 0.00000000 2 -1104.379530058081 -0.0000468422 0.00031873 0.00001072 0.00127445 3 -1104.379530059903 -0.0000000018 0.00038317 0.00001177 0.00047072 4 -1104.379530077738 -0.0000000178 0.00012118 0.00000566 0.00020077 5 -1104.379530078884 -0.0000000011 0.00008200 0.00000364 0.00008683 6 -1104.379530079763 -0.0000000009 0.00001859 0.00000057 0.00003751 7 -1104.379530079802 -0.0000000000 0.00000779 0.00000027 0.00001125 8 -1104.379530079811 -0.0000000000 0.00000139 0.00000005 0.00000370 9 -1104.379530079810 0.0000000000 0.00000044 0.00000001 0.00000084 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 6.56 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3795300798 a.u. Electronic Energy : -1732.5842201644 a.u. Nuclear Repulsion Energy : 628.2046900846 a.u. ------------------------------------ Gradient Norm : 0.0000004433 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: -0.34571 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 : 0.16) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.20) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26006 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: -0.25301 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: -0.24044 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: -0.18) ( 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: -0.23979 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.21) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02580 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 7 C 2p-1: -0.16) ( 8 C 2p-1: 0.16) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02515 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.33) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.33) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.16) ( 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: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04155 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.67) ( 1 S 3p-1: 0.24) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 2 S 3p-1: 0.25) ( 3 C 3s : -0.94) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.95) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.24) ( 5 C 2p+1: -0.18) ( 6 C 2p+1: -0.18) ( 7 C 2p-1: 0.24) ( 8 C 2p-1: 0.24) ( 9 C 2s : 0.16) ( 9 C 3s : 0.62) ( 9 C 2p-1: -0.15) ( 10 C 2s : -0.16) ( 10 C 3s : -0.63) ( 10 C 2p+1: -0.15) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04220 a.u. ( 1 S 3p+1: -0.49) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.48) ( 2 S 3p0 : -0.19) ( 3 C 2s : -0.15) ( 3 C 3s : -0.34) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.23) ( 4 C 2s : -0.15) ( 4 C 3s : -0.32) ( 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: -0.17) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.18) ( 8 C 2p0 : -0.37) ( 9 C 3s : 0.47) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.46) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05190 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.15) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.15) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.33) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.23) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.23) ( 7 C 1p-1: -0.15) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.62) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000053 a.u. -0.000136 Debye Y : 0.000036 a.u. 0.000091 Debye Z : -0.209401 a.u. -0.532244 Debye Total : 0.209401 a.u. 0.532244 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 1.609262143389 -1.102052823830 1.218036364302 S -1.609325948410 1.102083291658 1.218063276718 C 0.734594544110 -0.018183936474 0.157562602519 C -0.734652764192 0.018261983575 0.157577334595 C 1.615837562574 0.727981690411 -0.595192307235 C -1.615934423536 -0.727853856352 -0.595196783583 C 2.984489256990 0.426995076934 -0.328408787053 C -2.984667541732 -0.427075474399 -0.328599440536 C 3.134262731503 -0.543734341065 0.630729374769 C -3.134225302725 0.543636266552 0.630593077927 H 1.280219944009 1.471601219154 -1.319715421275 H -1.280238207058 -1.471428195599 -1.319725434565 H 3.824121241885 0.911766882805 -0.829166359993 H -3.824286345761 -0.911849147733 -0.829387678647 H 4.060127636957 -0.963515923875 1.022567602893 H -4.060083372063 0.963400998709 1.022455626901 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000016073349 0.000181333201 0.000157962422 S 0.000012142802 -0.000156651460 0.000181447205 C 0.000016237192 -0.000350641446 -0.000169631225 C -0.000000089313 0.000362364725 -0.000161183228 C -0.000013597814 0.000020975596 -0.000032219639 C -0.000015285302 0.000030604586 0.000016522458 C -0.000046982355 -0.000020520223 0.000034704544 C -0.000038957796 -0.000031688775 -0.000018441844 C 0.000036307881 -0.000019155823 0.000008458952 C 0.000044943589 -0.000009654123 -0.000018319167 H -0.000005455188 0.000003115433 -0.000002880580 H -0.000002055976 0.000001145967 0.000000919572 H -0.000005479440 -0.000001504856 0.000003033788 H -0.000003392821 -0.000004133057 -0.000002627981 H 0.000002663277 -0.000001304645 0.000002348756 H 0.000002955810 -0.000004321169 -0.000002591237 *** Time spent in gradient calculation: 6.91 sec *** * Info * Energy : -1104.3795300798 a.u. * Info * Gradient : 1.656737e-04 a.u. (RMS) * Info * 3.965958e-04 a.u. (Max) * Info * Time : 13.64 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: 628.1952158948 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 241840 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.379454464582 0.0000000000 0.00199727 0.00009287 0.00000000 2 -1104.379529676222 -0.0000752116 0.00031800 0.00001030 0.00095853 3 -1104.379529653651 0.0000000226 0.00053189 0.00001928 0.00042309 4 -1104.379529691606 -0.0000000380 0.00010719 0.00000453 0.00024712 5 -1104.379529692800 -0.0000000012 0.00005216 0.00000218 0.00006089 6 -1104.379529693150 -0.0000000004 0.00001259 0.00000044 0.00002508 7 -1104.379529693164 -0.0000000000 0.00000768 0.00000022 0.00000894 8 -1104.379529693172 -0.0000000000 0.00000099 0.00000003 0.00000362 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.10 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3795296932 a.u. Electronic Energy : -1732.5747455880 a.u. Nuclear Repulsion Energy : 628.1952158948 a.u. ------------------------------------ Gradient Norm : 0.0000009862 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: -0.34571 a.u. ( 1 S 4s : 0.16) ( 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: -0.26005 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: -0.25301 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: -0.24044 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: -0.18) ( 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: -0.23979 a.u. ( 3 C 1p-1: 0.16) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02580 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 7 C 2p-1: -0.16) ( 8 C 2p-1: 0.16) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02516 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.33) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.33) ( 3 C 1p-1: -0.22) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.16) ( 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: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04156 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.68) ( 1 S 3p-1: 0.25) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 2 S 3p-1: 0.25) ( 3 C 3s : -0.95) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.95) ( 4 C 2p-1: 0.16) ( 4 C 2p0 : 0.24) ( 5 C 2p+1: -0.18) ( 6 C 2p+1: -0.18) ( 7 C 2p-1: 0.24) ( 8 C 2p-1: 0.24) ( 9 C 2s : 0.16) ( 9 C 3s : 0.63) ( 9 C 2p+1: -0.15) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 10 C 2p-1: -0.15) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04220 a.u. ( 1 S 3p+1: -0.48) ( 1 S 3p0 : -0.19) ( 2 S 3p+1: 0.48) ( 2 S 3p0 : -0.20) ( 3 C 2s : -0.15) ( 3 C 3s : -0.33) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.23) ( 4 C 2s : -0.15) ( 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: -0.17) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.17) ( 8 C 2p0 : -0.37) ( 9 C 3s : 0.46) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.47) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05192 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.15) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.15) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.33) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.23) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.23) ( 7 C 1p-1: -0.15) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.62) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000035 a.u. 0.000089 Debye Y : -0.000006 a.u. -0.000015 Debye Z : -0.209417 a.u. -0.532284 Debye Total : 0.209417 a.u. 0.532284 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 1.609323622226 -1.102152304279 1.218261522392 S -1.609405403914 1.102013388876 1.218231335238 C 0.734574741136 -0.018487572622 0.157635136702 C -0.734669850045 0.018345822689 0.157567616740 C 1.615952790257 0.727678519136 -0.594999479967 C -1.615980599243 -0.727782027184 -0.595175306064 C 2.984691276491 0.426735541762 -0.328626277365 C -2.984645984943 -0.426609807935 -0.328690116852 C 3.134244937359 -0.543695778492 0.630845746907 C -3.134388598925 0.543782843246 0.630790503026 H 1.280292750478 1.471265246464 -1.319533199409 H -1.280373644732 -1.471369968610 -1.319737444824 H 3.824297548356 0.911356763193 -0.829584849860 H -3.824260031107 -0.911155720255 -0.829699414222 H 4.060091829305 -0.963417681153 1.022783458980 H -4.060246205934 0.963529923543 1.022683490767 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000006477287 0.000161977139 0.000167093349 S -0.000028087958 -0.000176795408 0.000155895234 C -0.000035123251 -0.000415752010 -0.000180955044 C 0.000009416965 0.000407835858 -0.000191733344 C 0.000023364336 -0.000007439871 0.000068620453 C -0.000000193880 -0.000043223577 0.000018955363 C 0.000048478637 0.000002063321 -0.000055242848 C 0.000027135549 0.000041729248 -0.000008818300 C -0.000033605002 0.000031329733 0.000003232886 C -0.000028591744 -0.000006146589 0.000023203579 H 0.000003384861 -0.000001166211 0.000002804509 H 0.000002897852 -0.000003734976 -0.000001268210 H 0.000005168736 0.000000080861 -0.000006938652 H 0.000003084151 0.000003992543 -0.000002120750 H -0.000001358494 0.000008734011 0.000000065904 H -0.000002470453 -0.000003462460 0.000004782800 *** Time spent in gradient calculation: 6.83 sec *** * Info * Energy : -1104.3795296932 a.u. * Info * Gradient : 1.836843e-04 a.u. (RMS) * Info * 4.547836e-04 a.u. (Max) * Info * Time : 12.09 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: 628.2007312883 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 241840 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.03 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.379572932449 0.0000000000 0.00261492 0.00018014 0.00000000 2 -1104.379529514715 0.0000434177 0.00025252 0.00001093 0.00105694 3 -1104.379529507381 0.0000000073 0.00038065 0.00001634 0.00041044 4 -1104.379529526845 -0.0000000195 0.00009971 0.00000427 0.00020532 5 -1104.379529527827 -0.0000000010 0.00005523 0.00000213 0.00006734 6 -1104.379529528197 -0.0000000004 0.00001702 0.00000062 0.00002737 7 -1104.379529528231 -0.0000000000 0.00000821 0.00000026 0.00001114 8 -1104.379529528239 -0.0000000000 0.00000076 0.00000002 0.00000371 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 4.97 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3795295282 a.u. Electronic Energy : -1732.5802608165 a.u. Nuclear Repulsion Energy : 628.2007312883 a.u. ------------------------------------ Gradient Norm : 0.0000007614 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: -0.34571 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: -0.26005 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: -0.25301 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: -0.24041 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: -0.18) ( 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: -0.23982 a.u. ( 3 C 1p-1: 0.16) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02578 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 7 C 2p-1: -0.16) ( 8 C 2p-1: 0.16) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02517 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.33) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.33) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.16) ( 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: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04157 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.68) ( 1 S 3p-1: 0.25) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 2 S 3p-1: 0.25) ( 3 C 3s : -0.95) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.95) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.24) ( 5 C 2p+1: -0.18) ( 6 C 2p+1: -0.18) ( 7 C 2p-1: 0.24) ( 8 C 2p-1: 0.24) ( 9 C 2s : 0.16) ( 9 C 3s : 0.62) ( 9 C 2p+1: -0.15) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 10 C 2p+1: -0.15) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04221 a.u. ( 1 S 3p+1: -0.48) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.48) ( 2 S 3p0 : -0.20) ( 3 C 2s : -0.15) ( 3 C 3s : -0.33) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.23) ( 4 C 2s : -0.15) ( 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: -0.17) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.17) ( 8 C 2p0 : -0.37) ( 9 C 3s : 0.46) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.46) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05190 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.15) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.15) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.33) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.23) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.23) ( 7 C 1p-1: -0.15) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.62) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.62) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000008 a.u. 0.000020 Debye Y : -0.000001 a.u. -0.000003 Debye Z : -0.209587 a.u. -0.532718 Debye Total : 0.209587 a.u. 0.532718 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 1.609281510038 -1.101761118945 1.218727189356 S -1.609397799484 1.101722521423 1.218717413771 C 0.734588642591 -0.018301538758 0.157852599065 C -0.734649913976 0.018314780465 0.157835630237 C 1.615880813939 0.727447434244 -0.595274703489 C -1.615916484460 -0.727408361370 -0.595345420686 C 2.984575267234 0.426513259108 -0.328648451506 C -2.984625929210 -0.426502087834 -0.328762181489 C 3.134233291039 -0.543726404225 0.631003415112 C -3.134327117979 0.543699439975 0.630920843114 H 1.280235672872 1.470776595753 -1.320079880420 H -1.280239737672 -1.470707272056 -1.320166524849 H 3.824194029393 0.910967754658 -0.829741662657 H -3.824220859644 -0.910947224013 -0.829904530396 H 4.060085531183 -0.963403991850 1.022980294513 H -4.060196951558 0.963352606553 1.022882474878 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000007200767 0.000164726259 0.000163739215 S -0.000007830971 -0.000166939510 0.000161721710 C -0.000006896492 -0.000368954305 -0.000170103699 C 0.000010865944 0.000368397116 -0.000168660913 C 0.000003411476 0.000003102579 0.000008336323 C -0.000003067335 -0.000000187896 0.000011398159 C 0.000001589982 -0.000002399425 -0.000005234893 C -0.000003234698 0.000002005037 -0.000005831479 C -0.000002398833 0.000004122589 0.000001907125 C 0.000000973847 -0.000004030284 0.000001833095 H -0.000000724585 0.000000689063 -0.000000147763 H 0.000000665355 -0.000000338267 0.000000283329 H -0.000000338810 0.000000456435 -0.000001361393 H 0.000000018331 -0.000000406552 -0.000001321636 H 0.000000235880 0.000001925374 0.000000597476 H -0.000000473220 -0.000002174488 0.000000383703 *** Time spent in gradient calculation: 6.89 sec *** * Info * Energy : -1104.3795295282 a.u. * Info * Gradient : 1.654253e-04 a.u. (RMS) * Info * 4.063374e-04 a.u. (Max) * Info * Time : 12.01 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: 628.2012672079 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 241840 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.379528450122 0.0000000000 0.00121161 0.00008271 0.00000000 2 -1104.379529412041 -0.0000009619 0.00007802 0.00000387 0.00042167 3 -1104.379529413359 -0.0000000013 0.00005151 0.00000228 0.00013473 4 -1104.379529413584 -0.0000000002 0.00003191 0.00000110 0.00004673 5 -1104.379529413708 -0.0000000001 0.00001192 0.00000039 0.00001892 6 -1104.379529413725 -0.0000000000 0.00000612 0.00000025 0.00000765 7 -1104.379529413731 -0.0000000000 0.00000142 0.00000006 0.00000281 8 -1104.379529413731 0.0000000000 0.00000050 0.00000002 0.00000088 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.01 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3795294137 a.u. Electronic Energy : -1732.5807966216 a.u. Nuclear Repulsion Energy : 628.2012672079 a.u. ------------------------------------ Gradient Norm : 0.0000004992 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: -0.34571 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: -0.26005 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: -0.25301 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: -0.24040 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: -0.18) ( 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: -0.23984 a.u. ( 3 C 1p-1: 0.16) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02577 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 7 C 2p-1: -0.16) ( 8 C 2p-1: 0.16) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02518 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.33) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.33) ( 3 C 1p-1: -0.22) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.16) ( 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: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04158 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.67) ( 1 S 3p-1: 0.25) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.68) ( 2 S 3p-1: 0.25) ( 3 C 3s : -0.95) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.95) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.24) ( 5 C 2p+1: -0.18) ( 6 C 2p+1: -0.18) ( 7 C 2p-1: 0.24) ( 8 C 2p-1: 0.24) ( 9 C 2s : 0.16) ( 9 C 3s : 0.62) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 10 C 2p+1: -0.15) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04221 a.u. ( 1 S 3p+1: -0.48) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.48) ( 2 S 3p0 : -0.20) ( 3 C 2s : -0.15) ( 3 C 3s : -0.33) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.23) ( 4 C 2s : -0.15) ( 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: -0.17) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.17) ( 8 C 2p0 : -0.37) ( 9 C 3s : 0.47) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.46) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05189 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.15) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.15) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.33) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.23) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.23) ( 7 C 1p-1: -0.15) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.62) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.62) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000010 a.u. -0.000025 Debye Y : 0.000015 a.u. 0.000037 Debye Z : -0.209663 a.u. -0.532911 Debye Total : 0.209663 a.u. 0.532911 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 1.609266014739 -1.101710341280 1.218970061687 S -1.609342996993 1.101669935951 1.218957082827 C 0.734574004503 -0.018336282447 0.158007838215 C -0.734654574009 0.018315934213 0.157972840968 C 1.615873661949 0.727214486634 -0.595303322231 C -1.615933484681 -0.727201409643 -0.595399917517 C 2.984563947138 0.426269621137 -0.328662703036 C -2.984626981297 -0.426250206990 -0.328787586551 C 3.134231054484 -0.543866005988 0.631091885970 C -3.134286632991 0.543854930495 0.631000263743 H 1.280237638338 1.470450348618 -1.320207330271 H -1.280282338619 -1.470414162861 -1.320321222310 H 3.824183829810 0.910631748820 -0.829842985660 H -3.824243352678 -0.910579588252 -0.830005773226 H 4.060080044812 -0.963541267156 1.023079187816 H -4.060139110370 0.963529760374 1.022978820501 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000008290552 0.000167901940 0.000159103324 S -0.000004843856 -0.000161732578 0.000165077582 C -0.000015553326 -0.000359164185 -0.000162955868 C 0.000008805582 0.000361111910 -0.000165420331 C 0.000000220513 -0.000002674074 0.000002054776 C -0.000002899062 0.000001055780 -0.000000122566 C -0.000001969979 -0.000000433092 0.000002383032 C -0.000001483431 -0.000002788347 -0.000000345568 C 0.000005075201 -0.000000647220 0.000000571253 C 0.000003989413 -0.000001651381 -0.000001777002 H -0.000001046697 0.000000288266 0.000000189532 H 0.000000560472 -0.000000642050 -0.000000322700 H -0.000000524332 0.000000963568 -0.000000031692 H 0.000000468127 -0.000001560906 -0.000000515336 H 0.000000782519 0.000001088627 -0.000000234468 H 0.000000131135 -0.000001123794 -0.000000110295 *** Time spent in gradient calculation: 6.97 sec *** * Info * Energy : -1104.3795294137 a.u. * Info * Gradient : 1.621616e-04 a.u. (RMS) * Info * 3.972949e-04 a.u. (Max) * Info * Time : 12.14 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: 628.2018482983 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 241841 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.379501600178 0.0000000000 0.00195563 0.00009765 0.00000000 2 -1104.379529355147 -0.0000277550 0.00014821 0.00000755 0.00059306 3 -1104.379529352578 0.0000000026 0.00022418 0.00001099 0.00025405 4 -1104.379529359396 -0.0000000068 0.00006183 0.00000247 0.00012410 5 -1104.379529359824 -0.0000000004 0.00002705 0.00000094 0.00003880 6 -1104.379529359902 -0.0000000001 0.00001243 0.00000044 0.00001590 7 -1104.379529359923 -0.0000000000 0.00000370 0.00000012 0.00000710 8 -1104.379529359925 -0.0000000000 0.00000039 0.00000002 0.00000168 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.12 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3795293599 a.u. Electronic Energy : -1732.5813776582 a.u. Nuclear Repulsion Energy : 628.2018482983 a.u. ------------------------------------ Gradient Norm : 0.0000003916 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: -0.34571 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: -0.26006 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: -0.25301 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: -0.24039 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: -0.18) ( 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: -0.23985 a.u. ( 3 C 1p-1: 0.16) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02577 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 7 C 2p-1: -0.16) ( 8 C 2p-1: 0.16) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02519 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.33) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.33) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.22) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.16) ( 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: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04158 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.68) ( 1 S 3p-1: 0.25) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 2 S 3p-1: 0.25) ( 3 C 3s : -0.95) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.95) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.24) ( 5 C 2p+1: -0.18) ( 6 C 2p+1: -0.18) ( 7 C 2p-1: 0.24) ( 8 C 2p-1: 0.24) ( 9 C 2s : 0.16) ( 9 C 3s : 0.62) ( 9 C 2p+1: -0.15) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 10 C 2p+1: -0.15) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04221 a.u. ( 1 S 3p+1: -0.48) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.48) ( 2 S 3p0 : -0.20) ( 3 C 2s : -0.15) ( 3 C 3s : -0.33) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.23) ( 4 C 2s : -0.15) ( 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: -0.17) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.17) ( 8 C 2p0 : -0.37) ( 9 C 3s : 0.46) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.47) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05189 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.15) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.15) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.33) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.23) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.23) ( 7 C 1p-1: -0.15) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.62) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.62) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000015 a.u. 0.000038 Debye Y : -0.000007 a.u. -0.000018 Debye Z : -0.209736 a.u. -0.533095 Debye Total : 0.209736 a.u. 0.533095 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 1.609039652520 -1.101933410706 1.219259742448 S -1.609176335688 1.101898739026 1.219254277154 C 0.734573868916 -0.018434389184 0.158238176113 C -0.734626522014 0.018473131741 0.158228016025 C 1.615991626303 0.726779717306 -0.595275714214 C -1.616015469591 -0.726725277931 -0.595331936965 C 2.984617740803 0.425580497827 -0.328601211858 C -2.984663962469 -0.425577696995 -0.328708554145 C 3.134101121906 -0.544528228028 0.631210736778 C -3.134211667986 0.544489632099 0.631134193706 H 1.280492004973 1.470000933234 -1.320257529591 H -1.280473332746 -1.469910837722 -1.320329766643 H 3.824332938964 0.909729048471 -0.829828028721 H -3.824344976160 -0.909728473667 -0.829990691036 H 4.059870903075 -0.964386550528 1.023187918860 H -4.060006077628 0.964314757198 1.023089323518 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000004238349 0.000161039732 0.000164937928 S -0.000006207317 -0.000166820130 0.000160015679 C -0.000019145628 -0.000351344706 -0.000157104091 C 0.000028436085 0.000350730452 -0.000154240329 C 0.000000406283 -0.000004115302 -0.000017800253 C 0.000000531080 0.000009306186 -0.000011414336 C -0.000006052532 0.000006321462 0.000011178204 C 0.000003621743 -0.000006643557 0.000010474071 C 0.000002553580 -0.000004825778 -0.000004904043 C -0.000007197715 0.000005527756 -0.000004146636 H -0.000000828319 0.000000727160 -0.000000517331 H 0.000000874201 -0.000000004228 0.000000264920 H -0.000001220695 0.000003101906 0.000001708088 H 0.000000672221 -0.000002769101 0.000001849138 H 0.000000057104 -0.000000502860 -0.000001059721 H -0.000000743440 0.000000263759 -0.000001652489 *** Time spent in gradient calculation: 6.86 sec *** * Info * Energy : -1104.3795293599 a.u. * Info * Gradient : 1.588703e-04 a.u. (RMS) * Info * 3.853458e-04 a.u. (Max) * Info * Time : 12.13 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: 628.2018482983 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 241841 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.379529359925 0.0000000000 0.00000039 0.00000002 0.00000000 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 1 iterations. Time: 0.69 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3795293599 a.u. Electronic Energy : -1732.5813776582 a.u. Nuclear Repulsion Energy : 628.2018482983 a.u. ------------------------------------ Gradient Norm : 0.0000003916 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: -0.34571 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: -0.26006 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: -0.25301 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: -0.24039 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: -0.18) ( 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: -0.23985 a.u. ( 3 C 1p-1: 0.16) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.15) ( 4 C 1p-1: 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.15) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02577 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.16) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 7 C 2p-1: -0.16) ( 8 C 2p-1: 0.16) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02519 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.33) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.33) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.22) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.27) ( 4 C 2p0 : 0.16) ( 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: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04158 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.68) ( 1 S 3p-1: 0.25) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 2 S 3p-1: 0.25) ( 3 C 3s : -0.95) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.95) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.24) ( 5 C 2p+1: -0.18) ( 6 C 2p+1: -0.18) ( 7 C 2p-1: 0.24) ( 8 C 2p-1: 0.24) ( 9 C 2s : 0.16) ( 9 C 3s : 0.62) ( 9 C 2p+1: -0.15) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 10 C 2p+1: -0.15) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04221 a.u. ( 1 S 3p+1: -0.48) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.48) ( 2 S 3p0 : -0.20) ( 3 C 2s : -0.15) ( 3 C 3s : -0.33) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.23) ( 4 C 2s : -0.15) ( 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: -0.17) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.17) ( 8 C 2p0 : -0.37) ( 9 C 3s : 0.46) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.47) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05189 a.u. ( 1 S 3p+1: 0.55) ( 2 S 3p+1: -0.55) ( 3 C 2s : 0.15) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.33) ( 4 C 2s : 0.15) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.33) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.23) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.23) ( 7 C 1p-1: -0.15) ( 7 C 2p-1: -0.27) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.27) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.62) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.62) ( 10 C 2p-1: -0.27) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000015 a.u. 0.000038 Debye Y : -0.000007 a.u. -0.000018 Debye Z : -0.209736 a.u. -0.533095 Debye Total : 0.209736 a.u. 0.533095 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 1.609039652520 -1.101933410706 1.219259742448 S -1.609176335688 1.101898739026 1.219254277154 C 0.734573868916 -0.018434389184 0.158238176113 C -0.734626522014 0.018473131741 0.158228016025 C 1.615991626303 0.726779717306 -0.595275714214 C -1.616015469591 -0.726725277931 -0.595331936965 C 2.984617740803 0.425580497827 -0.328601211858 C -2.984663962469 -0.425577696995 -0.328708554145 C 3.134101121906 -0.544528228028 0.631210736778 C -3.134211667986 0.544489632099 0.631134193706 H 1.280492004973 1.470000933234 -1.320257529591 H -1.280473332746 -1.469910837722 -1.320329766643 H 3.824332938964 0.909729048471 -0.829828028721 H -3.824344976160 -0.909728473667 -0.829990691036 H 4.059870903075 -0.964386550528 1.023187918860 H -4.060006077628 0.964314757198 1.023089323518 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000004238349 0.000161039732 0.000164937928 S -0.000006207317 -0.000166820130 0.000160015679 C -0.000019145628 -0.000351344706 -0.000157104091 C 0.000028436085 0.000350730452 -0.000154240329 C 0.000000406283 -0.000004115302 -0.000017800253 C 0.000000531079 0.000009306186 -0.000011414336 C -0.000006052532 0.000006321462 0.000011178204 C 0.000003621743 -0.000006643557 0.000010474071 C 0.000002553580 -0.000004825778 -0.000004904043 C -0.000007197715 0.000005527756 -0.000004146636 H -0.000000828319 0.000000727160 -0.000000517331 H 0.000000874201 -0.000000004228 0.000000264920 H -0.000001220695 0.000003101906 0.000001708088 H 0.000000672221 -0.000002769101 0.000001849138 H 0.000000057104 -0.000000502860 -0.000001059721 H -0.000000743440 0.000000263759 -0.000001652489 *** Time spent in gradient calculation: 6.73 sec *** * Info * Energy : -1104.3795293599 a.u. * Info * Gradient : 1.588703e-04 a.u. (RMS) * Info * 3.853458e-04 a.u. (Max) * Info * Time : 7.57 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: 628.9564240548 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 241889 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.366841620370 0.0000000000 0.42647662 0.02944919 0.00000000 2 -1104.378924219747 -0.0120825994 0.04043867 0.00161739 0.14579590 3 -1104.378691961315 0.0002322584 0.06334552 0.00301881 0.06798305 4 -1104.379216030424 -0.0005240691 0.01797631 0.00081345 0.03368867 5 -1104.379256381607 -0.0000403512 0.00512470 0.00018958 0.01046209 6 -1104.379259168712 -0.0000027871 0.00262884 0.00009228 0.00302240 7 -1104.379260058361 -0.0000008896 0.00066306 0.00002275 0.00124452 8 -1104.379260112294 -0.0000000539 0.00017121 0.00000670 0.00033253 9 -1104.379260115752 -0.0000000035 0.00008218 0.00000341 0.00012797 10 -1104.379260116816 -0.0000000011 0.00001055 0.00000037 0.00005121 11 -1104.379260116830 -0.0000000000 0.00000424 0.00000017 0.00000663 12 -1104.379260116831 -0.0000000000 0.00000068 0.00000002 0.00000189 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.66 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3792601168 a.u. Electronic Energy : -1733.3356841716 a.u. Nuclear Repulsion Energy : 628.9564240548 a.u. ------------------------------------ Gradient Norm : 0.0000006844 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: -0.34648 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.23) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.25) ( 2 S 4s : 0.15) ( 2 S 2p0 : 0.20) ( 2 S 3p0 : 0.22) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26014 a.u. ( 1 S 2p-1: 0.19) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: 0.27) ( 1 S 3p0 : 0.22) ( 2 S 2p-1: -0.19) ( 2 S 2p0 : 0.16) ( 2 S 3p-1: -0.27) ( 2 S 3p0 : 0.22) ( 5 C 1p-1: -0.15) ( 6 C 1p-1: 0.15) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25296 a.u. ( 1 S 2p-1: 0.19) ( 1 S 2p0 : 0.17) ( 1 S 3p-1: 0.26) ( 1 S 3p0 : 0.24) ( 2 S 2p-1: 0.19) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.24) ( 5 C 1p-1: -0.16) ( 5 C 1p0 : -0.15) ( 6 C 1p-1: -0.16) ( 6 C 1p0 : 0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24396 a.u. ( 3 C 1p-1: -0.16) ( 3 C 1p0 : -0.21) ( 4 C 1p-1: -0.16) ( 4 C 1p0 : 0.21) ( 9 C 1p-1: 0.19) ( 9 C 1p0 : 0.17) ( 10 C 1p-1: 0.19) ( 10 C 1p0 : -0.17) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23636 a.u. ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.17) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.17) ( 9 C 1p-1: -0.19) ( 9 C 1p0 : -0.17) ( 9 C 2p-1: -0.16) ( 10 C 1p-1: 0.19) ( 10 C 1p0 : -0.17) ( 10 C 2p-1: 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02810 a.u. ( 1 S 3p-1: -0.15) ( 1 S 3p0 : -0.32) ( 2 S 3p-1: -0.15) ( 2 S 3p0 : 0.32) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.27) ( 5 C 2p0 : -0.16) ( 6 C 2p0 : 0.16) ( 9 C 1p-1: 0.19) ( 9 C 1p0 : 0.16) ( 9 C 2p-1: 0.27) ( 9 C 2p0 : 0.16) ( 10 C 1p-1: 0.19) ( 10 C 1p0 : -0.16) ( 10 C 2p-1: 0.27) ( 10 C 2p0 : -0.16) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02341 a.u. ( 1 S 3p-1: -0.34) ( 2 S 3p-1: 0.34) ( 3 C 1p-1: 0.16) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : 0.27) ( 4 C 1p-1: -0.16) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.17) ( 4 C 2p0 : 0.27) ( 7 C 2p-1: -0.17) ( 8 C 2p-1: 0.17) ( 9 C 1p-1: 0.18) ( 9 C 1p0 : 0.17) ( 9 C 2p-1: 0.20) ( 9 C 2p0 : 0.26) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.20) ( 10 C 2p0 : 0.26) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04319 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.66) ( 1 S 3p-1: 0.23) ( 1 S 3p0 : -0.15) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 2 S 3p-1: 0.23) ( 2 S 3p0 : 0.15) ( 3 C 3s : -0.92) ( 3 C 2p0 : -0.25) ( 4 C 3s : 0.92) ( 4 C 2p0 : 0.26) ( 5 C 2p+1: -0.18) ( 6 C 2p+1: -0.18) ( 7 C 2p-1: 0.25) ( 8 C 2p-1: 0.25) ( 9 C 2s : 0.16) ( 9 C 3s : 0.63) ( 9 C 2p-1: -0.16) ( 10 C 2s : -0.16) ( 10 C 3s : -0.64) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04409 a.u. ( 1 S 3p+1: -0.56) ( 1 S 3p0 : -0.23) ( 2 S 3p+1: 0.56) ( 2 S 3p0 : -0.23) ( 3 C 2s : -0.18) ( 3 C 3s : -0.35) ( 3 C 1p0 : -0.17) ( 3 C 2p0 : -0.23) ( 4 C 2s : -0.18) ( 4 C 3s : -0.35) ( 4 C 1p0 : -0.17) ( 4 C 2p0 : -0.23) ( 5 C 2p-1: 0.20) ( 5 C 2p0 : 0.17) ( 6 C 2p-1: -0.20) ( 6 C 2p0 : 0.17) ( 7 C 1p0 : -0.17) ( 7 C 2p0 : -0.33) ( 8 C 1p0 : -0.17) ( 8 C 2p0 : -0.33) ( 9 C 3s : 0.56) ( 9 C 2p0 : 0.18) ( 10 C 3s : 0.56) ( 10 C 2p0 : 0.18) ( 11 H 2s : -0.16) ( 12 H 2s : -0.16) ( 15 H 2s : -0.19) ( 16 H 2s : -0.19) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.04963 a.u. ( 1 S 3p+1: 0.46) ( 2 S 3p+1: -0.46) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.33) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.33) ( 5 C 1p-1: 0.17) ( 5 C 2p-1: 0.30) ( 5 C 2p0 : 0.26) ( 6 C 1p-1: -0.17) ( 6 C 2p-1: -0.30) ( 6 C 2p0 : 0.26) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.30) ( 7 C 2p0 : -0.24) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.30) ( 8 C 2p0 : -0.24) ( 9 C 3s : -0.51) ( 9 C 2p-1: 0.29) ( 10 C 3s : -0.51) ( 10 C 2p-1: -0.29) ( 15 H 2s : 0.30) ( 16 H 2s : 0.30) Ground State Dipole Moment ---------------------------- X : -0.000012 a.u. -0.000029 Debye Y : 0.000017 a.u. 0.000043 Debye Z : -0.193642 a.u. -0.492188 Debye Total : 0.193642 a.u. 0.492188 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 1.592169487382 -1.033700769295 1.273561520912 S -1.592239861386 1.033651620316 1.273537407245 C 0.734181355356 -0.030139401896 0.124175502457 C -0.734270630977 0.030100342915 0.124127221067 C 1.626837981917 0.688813805029 -0.641505406645 C -1.626898933334 -0.688814663778 -0.641627720977 C 2.991297006832 0.405985920391 -0.336122111821 C -2.991350171591 -0.405952011648 -0.336249198224 C 3.126065462193 -0.510208432589 0.677362703804 C -3.126120782871 0.510205313057 0.677270447009 H 1.302315236532 1.398667943021 -1.403953200189 H -1.302370026407 -1.398645555181 -1.404095895264 H 3.838569511096 0.868386343800 -0.845108760075 H -3.838625542994 -0.868307827708 -0.845271114256 H 4.045750092300 -0.902785916515 1.109843403523 H -4.045807823965 0.902786109988 1.109742457897 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000158554247 0.001645698977 0.001257332614 S 0.000160888684 -0.001638414962 0.001264141361 C 0.000165951571 -0.004527456591 -0.002484023759 C -0.000179125844 0.004528721309 -0.002488772921 C -0.000008893935 0.001648404928 0.001618167677 C 0.000007601601 -0.001656778974 0.001607771084 C -0.000078952888 -0.000046373468 -0.000074053764 C 0.000084000327 0.000047614768 -0.000072219990 C -0.000071202755 -0.000759143620 -0.000538175818 C 0.000076373909 0.000758458298 -0.000538388470 H 0.000010303526 0.000126007011 0.000109536127 H -0.000010224919 -0.000127003270 0.000108155150 H -0.000006127830 0.000113751453 0.000088967525 H 0.000007054066 -0.000114020444 0.000088742406 H -0.000001733327 0.000029610994 0.000024084620 H 0.000002639024 -0.000029079302 0.000024920576 *** Time spent in gradient calculation: 6.96 sec *** * Info * Energy : -1104.3792601168 a.u. * Info * Gradient : 2.159146e-03 a.u. (RMS) * Info * 5.170628e-03 a.u. (Max) * Info * Time : 14.78 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: 629.1806594728 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 241810 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.372505407420 0.0000000000 0.30704143 0.02016253 0.00000000 2 -1104.379166438950 -0.0066610315 0.02450158 0.00109741 0.10243808 3 -1104.379237788633 -0.0000713497 0.02278774 0.00101209 0.04200925 4 -1104.379281019867 -0.0000432312 0.01482125 0.00069192 0.01734889 5 -1104.379309937557 -0.0000289177 0.00364148 0.00013326 0.00763439 6 -1104.379311293408 -0.0000013559 0.00192148 0.00007786 0.00213650 7 -1104.379311798016 -0.0000005046 0.00045224 0.00001856 0.00107891 8 -1104.379311827970 -0.0000000300 0.00013586 0.00000500 0.00033526 9 -1104.379311830202 -0.0000000022 0.00005925 0.00000226 0.00007822 10 -1104.379311830667 -0.0000000005 0.00000799 0.00000026 0.00002582 11 -1104.379311830675 -0.0000000000 0.00000318 0.00000013 0.00000449 12 -1104.379311830675 0.0000000000 0.00000044 0.00000002 0.00000128 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.66 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3793118307 a.u. Electronic Energy : -1733.5599713035 a.u. Nuclear Repulsion Energy : 629.1806594728 a.u. ------------------------------------ Gradient Norm : 0.0000004435 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: -0.34610 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.18) ( 1 S 2p0 : 0.18) ( 1 S 3p-1: -0.21) ( 1 S 3p0 : 0.20) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : -0.18) ( 2 S 3p-1: -0.21) ( 2 S 3p0 : -0.20) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26015 a.u. ( 1 S 2p-1: 0.20) ( 1 S 2p0 : 0.15) ( 1 S 3p-1: 0.28) ( 1 S 3p0 : 0.21) ( 2 S 2p-1: -0.20) ( 2 S 2p0 : 0.15) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) ( 7 C 1p-1: -0.15) ( 8 C 1p-1: 0.15) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25315 a.u. ( 1 S 2p-1: 0.19) ( 1 S 2p0 : 0.17) ( 1 S 3p-1: 0.26) ( 1 S 3p0 : 0.23) ( 2 S 2p-1: 0.19) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.23) ( 5 C 1p-1: -0.18) ( 6 C 1p-1: -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24688 a.u. ( 3 C 1p-1: -0.17) ( 3 C 1p0 : -0.20) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.20) ( 9 C 1p-1: 0.19) ( 9 C 1p0 : 0.16) ( 10 C 1p-1: 0.19) ( 10 C 1p0 : -0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23367 a.u. ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.17) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.17) ( 9 C 1p-1: -0.20) ( 9 C 1p0 : -0.16) ( 9 C 2p-1: -0.17) ( 10 C 1p-1: 0.20) ( 10 C 1p0 : -0.16) ( 10 C 2p-1: 0.17) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03043 a.u. ( 1 S 3p-1: -0.17) ( 1 S 3p0 : -0.31) ( 2 S 3p-1: -0.17) ( 2 S 3p0 : 0.31) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.27) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.16) ( 9 C 1p-1: 0.20) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.20) ( 10 C 1p0 : -0.15) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02107 a.u. ( 1 S 4s : -0.15) ( 1 S 3p-1: -0.35) ( 2 S 4s : -0.15) ( 2 S 3p-1: 0.35) ( 3 C 1p-1: 0.17) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.18) ( 3 C 2p0 : 0.26) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.18) ( 4 C 2p0 : 0.26) ( 7 C 2p-1: -0.19) ( 8 C 2p-1: 0.19) ( 9 C 1p-1: 0.19) ( 9 C 1p0 : 0.16) ( 9 C 2p-1: 0.21) ( 9 C 2p0 : 0.25) ( 10 C 1p-1: -0.19) ( 10 C 1p0 : 0.16) ( 10 C 2p-1: -0.21) ( 10 C 2p0 : 0.25) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04353 a.u. ( 1 S 3p+1: 0.60) ( 1 S 3p0 : 0.25) ( 2 S 3p+1: -0.61) ( 2 S 3p0 : 0.25) ( 3 C 2s : 0.19) ( 3 C 3s : 0.34) ( 3 C 1p0 : 0.17) ( 3 C 2p-1: -0.17) ( 3 C 2p0 : 0.24) ( 4 C 2s : 0.19) ( 4 C 3s : 0.34) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.24) ( 5 C 2p-1: -0.18) ( 6 C 2p-1: 0.18) ( 7 C 1p0 : 0.16) ( 7 C 2p0 : 0.29) ( 8 C 1p0 : 0.16) ( 8 C 2p0 : 0.29) ( 9 C 3s : -0.60) ( 9 C 2p0 : -0.17) ( 10 C 3s : -0.60) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.18) ( 12 H 2s : 0.19) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04536 a.u. ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.69) ( 1 S 3p-1: 0.21) ( 1 S 3p0 : -0.16) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.69) ( 2 S 3p-1: 0.21) ( 2 S 3p0 : 0.16) ( 3 C 3s : -0.94) ( 3 C 2p0 : -0.27) ( 4 C 3s : 0.94) ( 4 C 2p0 : 0.27) ( 5 C 2p+1: -0.19) ( 6 C 2p+1: -0.19) ( 7 C 2p-1: 0.22) ( 8 C 2p-1: 0.22) ( 9 C 2s : 0.17) ( 9 C 3s : 0.68) ( 9 C 2p+1: -0.15) ( 9 C 2p-1: -0.15) ( 10 C 2s : -0.17) ( 10 C 3s : -0.68) ( 10 C 2p+1: -0.15) ( 10 C 2p-1: -0.15) ( 11 H 2s : -0.21) ( 12 H 2s : 0.21) ( 15 H 2s : -0.25) ( 16 H 2s : 0.25) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.04979 a.u. ( 1 S 3p+1: 0.40) ( 2 S 3p+1: -0.40) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.32) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.32) ( 5 C 1p-1: 0.19) ( 5 C 2p-1: 0.35) ( 5 C 2p0 : 0.25) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.35) ( 6 C 2p0 : 0.25) ( 7 C 1p-1: -0.19) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.25) ( 8 C 1p-1: 0.19) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.25) ( 9 C 3s : -0.44) ( 9 C 2p-1: 0.31) ( 10 C 3s : -0.44) ( 10 C 2p-1: -0.31) ( 15 H 2s : 0.28) ( 16 H 2s : 0.28) Ground State Dipole Moment ---------------------------- X : -0.000011 a.u. -0.000028 Debye Y : 0.000016 a.u. 0.000042 Debye Z : -0.199182 a.u. -0.506271 Debye Total : 0.199182 a.u. 0.506271 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 1.589116914505 -0.990057003862 1.313922609790 S -1.589191183239 0.990006755240 1.313902141053 C 0.733942742601 -0.036464830639 0.120302534186 C -0.734028015222 0.036431415368 0.120260817521 C 1.629769702074 0.649578838452 -0.671579157592 C -1.629829212237 -0.649569086136 -0.671691937550 C 2.993518125662 0.386830838350 -0.345679874688 C -2.993576324532 -0.386801336148 -0.345809409547 C 3.124899713122 -0.479864022037 0.710772118160 C -3.124954689979 0.479855657160 0.710675395866 H 1.307608522677 1.324679794406 -1.465921427491 H -1.307655923654 -1.324643826415 -1.466052431831 H 3.842235569915 0.828827657446 -0.870149589477 H -3.842293535223 -0.828757347387 -0.870313925404 H 4.043185308856 -0.848117356345 1.166976543033 H -4.043244256228 0.848108093716 1.166871724688 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000038939080 0.000943213512 0.000436298988 S -0.000035612357 -0.000936271193 0.000443649892 C 0.000137821816 -0.005751908603 -0.002387999049 C -0.000148468903 0.005753058574 -0.002391503110 C -0.000050861651 0.001704817981 0.002065385578 C 0.000048473326 -0.001709243027 0.002058458111 C 0.000143861790 0.000022495785 -0.000133489514 C -0.000143357191 -0.000023669169 -0.000134292573 C -0.000082591031 -0.000183781204 -0.000012851324 C 0.000090645577 0.000182260795 -0.000014772871 H 0.000021600711 -0.000050034978 -0.000021522670 H -0.000021877744 0.000049386249 -0.000022468349 H 0.000014493501 0.000015657600 -0.000000537935 H -0.000014093446 -0.000016165144 -0.000000957569 H 0.000022627281 0.000127588487 0.000054751247 H -0.000021603189 -0.000127408722 0.000055237531 *** Time spent in gradient calculation: 6.88 sec *** * Info * Energy : -1104.3793118307 a.u. * Info * Gradient : 2.428284e-03 a.u. (RMS) * Info * 6.232095e-03 a.u. (Max) * Info * Time : 14.70 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: 629.4142195831 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 241780 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.377897394206 0.0000000000 0.17716229 0.01121394 0.00000000 2 -1104.379363923580 -0.0014665294 0.01282900 0.00057556 0.06036207 3 -1104.379395984026 -0.0000320604 0.00865482 0.00037460 0.02281366 4 -1104.379403462525 -0.0000074785 0.00459843 0.00017629 0.00851301 5 -1104.379405956204 -0.0000024937 0.00199257 0.00008928 0.00297272 6 -1104.379406427472 -0.0000004713 0.00086902 0.00003517 0.00110041 7 -1104.379406521792 -0.0000000943 0.00025806 0.00001271 0.00043256 8 -1104.379406530459 -0.0000000087 0.00008571 0.00000370 0.00014489 9 -1104.379406531414 -0.0000000010 0.00002314 0.00000078 0.00004163 10 -1104.379406531486 -0.0000000001 0.00000346 0.00000013 0.00001348 11 -1104.379406531488 -0.0000000000 0.00000075 0.00000003 0.00000230 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.96 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3794065315 a.u. Electronic Energy : -1733.7936261146 a.u. Nuclear Repulsion Energy : 629.4142195831 a.u. ------------------------------------ Gradient Norm : 0.0000007528 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: -0.34595 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.18) ( 1 S 2p0 : 0.19) ( 1 S 3p-1: -0.20) ( 1 S 3p0 : 0.20) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : -0.19) ( 2 S 3p-1: -0.20) ( 2 S 3p0 : -0.20) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26015 a.u. ( 1 S 2p-1: 0.20) ( 1 S 3p-1: 0.29) ( 1 S 3p0 : 0.20) ( 2 S 2p-1: -0.20) ( 2 S 3p-1: -0.29) ( 2 S 3p0 : 0.20) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) ( 7 C 1p-1: -0.15) ( 8 C 1p-1: 0.15) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25341 a.u. ( 1 S 2p-1: 0.19) ( 1 S 2p0 : 0.17) ( 1 S 3p-1: 0.25) ( 1 S 3p0 : 0.23) ( 2 S 2p-1: 0.19) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : -0.23) ( 5 C 1p-1: -0.19) ( 6 C 1p-1: -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24859 a.u. ( 3 C 1p-1: -0.17) ( 3 C 1p0 : -0.19) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.19) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.19) ( 9 C 1p0 : 0.15) ( 10 C 1p-1: 0.19) ( 10 C 1p0 : -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23192 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 9 C 1p-1: -0.21) ( 9 C 1p0 : -0.16) ( 9 C 2p-1: -0.17) ( 10 C 1p-1: 0.21) ( 10 C 1p0 : -0.16) ( 10 C 2p-1: 0.17) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03160 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.31) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : 0.31) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.27) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.16) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.16) ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.20) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01981 a.u. ( 1 S 4s : -0.15) ( 1 S 3p-1: -0.36) ( 2 S 4s : -0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.17) ( 3 C 1p0 : 0.21) ( 3 C 2p-1: 0.19) ( 3 C 2p0 : 0.26) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.19) ( 4 C 2p0 : 0.26) ( 7 C 2p-1: -0.20) ( 8 C 2p-1: 0.20) ( 9 C 1p-1: 0.19) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.22) ( 9 C 2p0 : 0.25) ( 10 C 1p-1: -0.19) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.22) ( 10 C 2p0 : 0.25) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04327 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.65) ( 1 S 3p0 : 0.26) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.65) ( 2 S 3p0 : 0.26) ( 3 C 2s : 0.20) ( 3 C 3s : 0.36) ( 3 C 1p0 : 0.17) ( 3 C 2p+1: 0.15) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : 0.23) ( 4 C 2s : 0.20) ( 4 C 3s : 0.36) ( 4 C 1p0 : 0.17) ( 4 C 2p+1: -0.15) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : 0.23) ( 7 C 2p0 : 0.25) ( 8 C 2p0 : 0.25) ( 9 C 2s : -0.16) ( 9 C 3s : -0.65) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.16) ( 10 C 3s : -0.65) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.25) ( 16 H 2s : 0.25) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04639 a.u. ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.69) ( 1 S 3p-1: 0.20) ( 1 S 3p0 : -0.17) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.70) ( 2 S 3p-1: 0.20) ( 2 S 3p0 : 0.17) ( 3 C 3s : -0.94) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.94) ( 4 C 2p0 : 0.28) ( 5 C 2p+1: -0.20) ( 6 C 2p+1: -0.20) ( 7 C 2p-1: 0.21) ( 8 C 2p-1: 0.21) ( 9 C 2s : 0.17) ( 9 C 3s : 0.70) ( 9 C 2p+1: -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.70) ( 10 C 2p+1: -0.16) ( 11 H 2s : -0.22) ( 12 H 2s : 0.22) ( 15 H 2s : -0.26) ( 16 H 2s : 0.26) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.04966 a.u. ( 1 S 3p+1: 0.31) ( 2 S 3p+1: -0.31) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.30) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.30) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.39) ( 5 C 2p0 : 0.25) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.39) ( 6 C 2p0 : 0.25) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.34) ( 7 C 2p0 : -0.28) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.34) ( 8 C 2p0 : -0.28) ( 9 C 3s : -0.36) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.36) ( 10 C 2p-1: -0.32) ( 15 H 2s : 0.24) ( 16 H 2s : 0.25) Ground State Dipole Moment ---------------------------- X : 0.000020 a.u. 0.000051 Debye Y : -0.000010 a.u. -0.000026 Debye Z : -0.204224 a.u. -0.519086 Debye Total : 0.204224 a.u. 0.519086 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 1.588334660384 -0.958755863380 1.341972276737 S -1.588479421312 0.958711259437 1.341960251643 C 0.733667784467 -0.036805501257 0.123051816258 C -0.733713480118 0.036839367228 0.123049124769 C 1.628842057565 0.630342732890 -0.685958865331 C -1.628857838628 -0.630282573099 -0.686010348704 C 2.992121642619 0.375403057644 -0.352241202778 C -2.992161417381 -0.375394121789 -0.352344478464 C 3.124061852586 -0.464341987383 0.725663669990 C -3.124185284848 0.464302305710 0.725586103179 H 1.306687536204 1.285686808966 -1.496722180374 H -1.306660274120 -1.285585770042 -1.496788549026 H 3.841004465195 0.803954303984 -0.887442067586 H -3.841006274750 -0.803948231155 -0.887603027946 H 4.042358557483 -0.821555559696 1.190543781675 H -4.042510859129 0.821474323766 1.190442246443 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000079403963 0.000869663158 0.000649524029 S -0.000083784909 -0.000877022198 0.000640417177 C 0.000279693946 -0.006237146613 -0.002532618207 C -0.000268164205 0.006234887590 -0.002527487534 C -0.000041639562 0.002345002327 0.001773797446 C 0.000044883346 -0.002340152386 0.001779981583 C -0.000193756679 -0.000025751520 0.000142788014 C 0.000194474908 0.000027491655 0.000145098086 C -0.000035344058 -0.000283267871 -0.000006226024 C 0.000025359559 0.000285220104 -0.000003824004 H -0.000002429142 -0.000040465723 -0.000090248828 H 0.000002819821 0.000041202006 -0.000089229634 H -0.000036190303 0.000001501053 0.000008332295 H 0.000035906795 -0.000000986134 0.000008972599 H 0.000018255377 0.000046195108 0.000046271167 H -0.000019498190 -0.000046372646 0.000045879461 *** Time spent in gradient calculation: 6.89 sec *** * Info * Energy : -1104.3794065315 a.u. * Info * Gradient : 2.630425e-03 a.u. (RMS) * Info * 6.737535e-03 a.u. (Max) * Info * Time : 14.01 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: 629.4768030536 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 241778 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.378567622809 0.0000000000 0.08667769 0.00535437 0.00000000 2 -1104.379405538770 -0.0008379160 0.00582414 0.00028251 0.02908411 3 -1104.379413191869 -0.0000076531 0.00328216 0.00012744 0.01036728 4 -1104.379414158805 -0.0000009669 0.00198964 0.00009385 0.00364600 5 -1104.379414526681 -0.0000003679 0.00124964 0.00005941 0.00140928 6 -1104.379414728189 -0.0000002015 0.00037776 0.00001436 0.00058305 7 -1104.379414745863 -0.0000000177 0.00007660 0.00000255 0.00016354 8 -1104.379414746533 -0.0000000007 0.00003494 0.00000132 0.00004726 9 -1104.379414746701 -0.0000000002 0.00001012 0.00000045 0.00002022 10 -1104.379414746714 -0.0000000000 0.00000185 0.00000007 0.00000628 11 -1104.379414746715 -0.0000000000 0.00000037 0.00000001 0.00000109 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.00 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3794147467 a.u. Electronic Energy : -1733.8562178003 a.u. Nuclear Repulsion Energy : 629.4768030536 a.u. ------------------------------------ Gradient Norm : 0.0000003652 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: -0.34582 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.18) ( 1 S 2p0 : 0.19) ( 1 S 3p-1: -0.20) ( 1 S 3p0 : 0.21) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : -0.19) ( 2 S 3p-1: -0.20) ( 2 S 3p0 : -0.21) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26012 a.u. ( 1 S 2p-1: 0.21) ( 1 S 3p-1: 0.29) ( 1 S 3p0 : 0.19) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.29) ( 2 S 3p0 : 0.19) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25357 a.u. ( 1 S 2p-1: 0.18) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: 0.25) ( 1 S 3p0 : 0.22) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.16) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : -0.22) ( 5 C 1p-1: -0.19) ( 6 C 1p-1: -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24946 a.u. ( 3 C 1p-1: -0.17) ( 3 C 1p0 : -0.18) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.18) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.19) ( 10 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23115 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.21) ( 9 C 1p0 : -0.15) ( 9 C 2p-1: -0.18) ( 10 C 1p-1: 0.21) ( 10 C 1p0 : -0.15) ( 10 C 2p-1: 0.18) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03219 a.u. ( 1 S 3p-1: -0.18) ( 1 S 3p0 : -0.30) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : 0.30) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.27) ( 5 C 2p-1: -0.17) ( 5 C 2p0 : -0.15) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.15) ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.20) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01923 a.u. ( 1 S 4s : -0.16) ( 1 S 3p-1: -0.36) ( 2 S 4s : -0.16) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.17) ( 3 C 1p0 : 0.20) ( 3 C 2p-1: 0.19) ( 3 C 2p0 : 0.26) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.19) ( 4 C 2p0 : 0.26) ( 7 C 2p-1: -0.20) ( 8 C 2p-1: 0.20) ( 9 C 1p-1: 0.20) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.22) ( 9 C 2p0 : 0.25) ( 10 C 1p-1: -0.20) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.22) ( 10 C 2p0 : 0.25) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04309 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.67) ( 1 S 3p0 : 0.26) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.67) ( 2 S 3p0 : 0.26) ( 3 C 2s : 0.20) ( 3 C 3s : 0.36) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.16) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.22) ( 4 C 2s : 0.20) ( 4 C 3s : 0.36) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.15) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.22) ( 7 C 2p0 : 0.23) ( 8 C 2p0 : 0.23) ( 9 C 2s : -0.16) ( 9 C 3s : -0.66) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.16) ( 10 C 3s : -0.66) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.21) ( 12 H 2s : 0.21) ( 15 H 2s : 0.26) ( 16 H 2s : 0.26) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04695 a.u. ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.70) ( 1 S 3p-1: 0.20) ( 1 S 3p0 : -0.17) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.70) ( 2 S 3p-1: 0.20) ( 2 S 3p0 : 0.17) ( 3 C 3s : -0.93) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.93) ( 4 C 2p0 : 0.28) ( 5 C 2p+1: -0.20) ( 6 C 2p+1: -0.20) ( 7 C 2p-1: 0.21) ( 8 C 2p-1: 0.21) ( 9 C 2s : 0.17) ( 9 C 3s : 0.70) ( 9 C 2p+1: -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.70) ( 10 C 2p+1: -0.16) ( 11 H 2s : -0.22) ( 12 H 2s : 0.22) ( 15 H 2s : -0.26) ( 16 H 2s : 0.26) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.04965 a.u. ( 1 S 3p+1: 0.27) ( 2 S 3p+1: -0.27) ( 3 C 3s : 0.18) ( 3 C 2p-1: -0.29) ( 3 C 2p0 : -0.16) ( 4 C 3s : 0.18) ( 4 C 2p-1: 0.29) ( 4 C 2p0 : -0.16) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.40) ( 5 C 2p0 : 0.24) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.40) ( 6 C 2p0 : 0.24) ( 7 C 1p-1: -0.20) ( 7 C 1p0 : -0.15) ( 7 C 2p-1: -0.34) ( 7 C 2p0 : -0.29) ( 8 C 1p-1: 0.20) ( 8 C 1p0 : -0.15) ( 8 C 2p-1: 0.34) ( 8 C 2p0 : -0.29) ( 9 C 3s : -0.31) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.31) ( 10 C 2p-1: -0.32) ( 15 H 2s : 0.23) ( 16 H 2s : 0.23) Ground State Dipole Moment ---------------------------- X : -0.000003 a.u. -0.000008 Debye Y : 0.000011 a.u. 0.000028 Debye Z : -0.205055 a.u. -0.521197 Debye Total : 0.205055 a.u. 0.521197 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 1.588497945236 -0.943653277909 1.354866040859 S -1.588590255241 0.943600040915 1.354850216363 C 0.733435272810 -0.038791165825 0.123571557421 C -0.733508421345 0.038776229532 0.123541979887 C 1.629341595274 0.619755757248 -0.691788287164 C -1.629390672937 -0.619731139018 -0.691879886133 C 2.993057547388 0.369925147466 -0.355931994513 C -2.993113830812 -0.369901489963 -0.356056983704 C 3.124241734485 -0.456605516176 0.732161192654 C -3.124312685859 0.456587398726 0.732067536370 H 1.306974422957 1.266095935783 -1.509606695108 H -1.307001215179 -1.266040341235 -1.509714392885 H 3.841834224573 0.792673017210 -0.895960790913 H -3.841880224964 -0.792617519745 -0.896127231730 H 4.042418722061 -0.807797478689 1.201793826168 H -4.042500110082 0.807769030008 1.201686704470 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000000069141 0.001038388856 0.000674302654 S 0.000002101500 -0.001035414436 0.000678009284 C -0.000009546016 -0.006916647432 -0.002709699050 C 0.000006248906 0.006917843360 -0.002710477907 C 0.000049666432 0.002274279049 0.002315968483 C -0.000052164994 -0.002275358106 0.002314130106 C 0.000217538205 0.000148432957 -0.000062999374 C -0.000218947429 -0.000150187080 -0.000065150835 C -0.000191911776 -0.000245302853 -0.000183293582 C 0.000196697899 0.000244581140 -0.000184461492 H 0.000025109499 -0.000077858727 -0.000041055007 H -0.000025355313 0.000077629464 -0.000041373081 H 0.000019524772 0.000026612743 -0.000003674459 H -0.000019610250 -0.000026931421 -0.000003992298 H 0.000012190549 0.000074118178 0.000006867688 H -0.000011612338 -0.000074188554 0.000006867225 *** Time spent in gradient calculation: 6.94 sec *** * Info * Energy : -1104.3794147467 a.u. * Info * Gradient : 2.904370e-03 a.u. (RMS) * Info * 7.429891e-03 a.u. (Max) * Info * Time : 14.11 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: 629.5703254993 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-scan_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 -1104.378957728515 0.0000000000 0.04093782 0.00226689 0.00000000 2 -1104.379364824430 -0.0004070959 0.00298832 0.00012687 0.01397971 3 -1104.379364482073 0.0000003424 0.00416417 0.00019668 0.00523107 4 -1104.379366670863 -0.0000021888 0.00146281 0.00006843 0.00240150 5 -1104.379366954004 -0.0000002831 0.00032476 0.00001153 0.00089449 6 -1104.379366963730 -0.0000000097 0.00019445 0.00000871 0.00017506 7 -1104.379366968475 -0.0000000047 0.00002460 0.00000087 0.00007658 8 -1104.379366968547 -0.0000000001 0.00000923 0.00000033 0.00001546 9 -1104.379366968555 -0.0000000000 0.00000478 0.00000020 0.00000529 10 -1104.379366968557 -0.0000000000 0.00000121 0.00000005 0.00000271 11 -1104.379366968558 -0.0000000000 0.00000040 0.00000002 0.00000084 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.20 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3793669686 a.u. Electronic Energy : -1733.9496924678 a.u. Nuclear Repulsion Energy : 629.5703254993 a.u. ------------------------------------ Gradient Norm : 0.0000003998 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: -0.34576 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.18) ( 1 S 2p0 : 0.19) ( 1 S 3p-1: -0.20) ( 1 S 3p0 : 0.21) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : -0.19) ( 2 S 3p-1: -0.20) ( 2 S 3p0 : -0.21) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26012 a.u. ( 1 S 2p-1: 0.21) ( 1 S 3p-1: 0.29) ( 1 S 3p0 : 0.19) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.29) ( 2 S 3p0 : 0.19) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25367 a.u. ( 1 S 2p-1: 0.18) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: 0.25) ( 1 S 3p0 : 0.22) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : -0.22) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24980 a.u. ( 3 C 1p-1: -0.16) ( 3 C 1p0 : -0.18) ( 4 C 1p-1: -0.16) ( 4 C 1p0 : 0.18) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.18) ( 10 C 1p-1: 0.18) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23081 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.21) ( 9 C 1p0 : -0.15) ( 9 C 2p-1: -0.18) ( 10 C 1p-1: 0.21) ( 10 C 1p0 : -0.15) ( 10 C 2p-1: 0.18) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03243 a.u. ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.27) ( 5 C 2p-1: -0.17) ( 5 C 2p0 : -0.15) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.15) ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.20) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01902 a.u. ( 1 S 4s : -0.16) ( 1 S 3p-1: -0.36) ( 2 S 4s : -0.16) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.17) ( 3 C 1p0 : 0.20) ( 3 C 2p-1: 0.20) ( 3 C 2p0 : 0.26) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.20) ( 4 C 2p0 : 0.26) ( 7 C 2p-1: -0.20) ( 8 C 2p-1: 0.20) ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.22) ( 9 C 2p0 : 0.24) ( 10 C 1p-1: -0.20) ( 10 C 2p-1: -0.22) ( 10 C 2p0 : 0.24) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04302 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.68) ( 1 S 3p0 : 0.26) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.68) ( 2 S 3p0 : 0.26) ( 3 C 2s : 0.21) ( 3 C 3s : 0.37) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.16) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.21) ( 4 C 2s : 0.21) ( 4 C 3s : 0.37) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.16) ( 4 C 2p-1: 0.24) ( 4 C 2p0 : 0.22) ( 7 C 2p0 : 0.22) ( 8 C 2p0 : 0.22) ( 9 C 2s : -0.17) ( 9 C 3s : -0.67) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.67) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.21) ( 12 H 2s : 0.21) ( 15 H 2s : 0.26) ( 16 H 2s : 0.26) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04719 a.u. ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.69) ( 1 S 3p-1: 0.20) ( 1 S 3p0 : -0.17) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.69) ( 2 S 3p-1: 0.20) ( 2 S 3p0 : 0.17) ( 3 C 3s : -0.92) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.92) ( 4 C 2p0 : 0.28) ( 5 C 2p+1: -0.20) ( 6 C 2p+1: -0.20) ( 7 C 2p-1: 0.21) ( 8 C 2p-1: 0.21) ( 9 C 2s : 0.17) ( 9 C 3s : 0.70) ( 9 C 2p+1: -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.70) ( 10 C 2p+1: -0.16) ( 11 H 2s : -0.22) ( 12 H 2s : 0.22) ( 15 H 2s : -0.26) ( 16 H 2s : 0.26) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.04963 a.u. ( 1 S 3p+1: 0.24) ( 2 S 3p+1: -0.24) ( 3 C 3s : 0.16) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.17) ( 4 C 3s : 0.16) ( 4 C 2p-1: 0.28) ( 4 C 2p0 : -0.17) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.24) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.41) ( 6 C 2p0 : 0.24) ( 7 C 1p-1: -0.20) ( 7 C 1p0 : -0.15) ( 7 C 2p-1: -0.35) ( 7 C 2p0 : -0.30) ( 8 C 1p-1: 0.20) ( 8 C 1p0 : -0.15) ( 8 C 2p-1: 0.34) ( 8 C 2p0 : -0.30) ( 9 C 3s : -0.28) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.28) ( 10 C 2p-1: -0.32) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Ground State Dipole Moment ---------------------------- X : -0.000009 a.u. -0.000024 Debye Y : 0.000016 a.u. 0.000042 Debye Z : -0.203388 a.u. -0.516960 Debye Total : 0.203388 a.u. 0.516960 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 1.586659119216 -0.936471014722 1.359256016867 S -1.586737124898 0.936415895630 1.359239321732 C 0.733394903969 -0.040355217713 0.120415244758 C -0.733474536387 0.040328496631 0.120378908217 C 1.630640569425 0.615656663902 -0.695484251863 C -1.630699175494 -0.615640742925 -0.695586236635 C 2.994018220208 0.367979667236 -0.356607684649 C -2.994079566467 -0.367952977544 -0.356739270449 C 3.123301145311 -0.453008112460 0.735875005532 C -3.123357607007 0.452995314751 0.735776852021 H 1.309388477506 1.258698852126 -1.516312208971 H -1.309429857341 -1.258654422895 -1.516430614833 H 3.843555624390 0.788640539110 -0.897104174333 H -3.843614156801 -0.788573142984 -0.897272628736 H 4.040746600711 -0.801291246998 1.209071694811 H -4.040808565738 0.801276066409 1.208963011274 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000054395661 0.001242360353 0.000771801631 S 0.000058636450 -0.001236564953 0.000779152604 C 0.000046542163 -0.007438247169 -0.002948773134 C -0.000052861045 0.007440843157 -0.002950521324 C 0.000048866262 0.002352350813 0.002615239188 C -0.000054056448 -0.002354995292 0.002611211836 C 0.000357609913 0.000187289259 -0.000135789658 C -0.000359814424 -0.000190646350 -0.000140066911 C -0.000279862743 -0.000300213810 -0.000290855280 C 0.000288803474 0.000299014302 -0.000292732382 H 0.000034902536 -0.000077944896 -0.000010590279 H -0.000035371673 0.000077454760 -0.000011271682 H 0.000040523047 0.000049459765 -0.000002224564 H -0.000040668914 -0.000050054040 -0.000002881290 H 0.000008273078 0.000091342341 -0.000001197991 H -0.000007124783 -0.000091451932 -0.000001183362 *** Time spent in gradient calculation: 6.94 sec *** * Info * Energy : -1104.3793669686 a.u. * Info * Gradient : 3.142871e-03 a.u. (RMS) * Info * 8.004656e-03 a.u. (Max) * Info * Time : 14.30 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: 629.5204714026 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 241721 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.379506302279 0.0000000000 0.05700748 0.00320135 0.00000000 2 -1104.379480465617 0.0000258367 0.00521886 0.00020762 0.02019115 3 -1104.379476581816 0.0000038838 0.00826636 0.00037854 0.00888813 4 -1104.379485689808 -0.0000091080 0.00214306 0.00010076 0.00444212 5 -1104.379486245414 -0.0000005556 0.00075907 0.00002498 0.00140165 6 -1104.379486303498 -0.0000000581 0.00040313 0.00001369 0.00050828 7 -1104.379486326428 -0.0000000229 0.00008412 0.00000296 0.00022961 8 -1104.379486327364 -0.0000000009 0.00002690 0.00000098 0.00004667 9 -1104.379486327462 -0.0000000001 0.00000616 0.00000023 0.00001432 10 -1104.379486327466 -0.0000000000 0.00000253 0.00000009 0.00000416 11 -1104.379486327466 0.0000000000 0.00000049 0.00000002 0.00000101 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.96 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3794863275 a.u. Electronic Energy : -1733.8999577300 a.u. Nuclear Repulsion Energy : 629.5204714026 a.u. ------------------------------------ Gradient Norm : 0.0000004933 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: -0.34566 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.18) ( 1 S 2p0 : 0.19) ( 1 S 3p-1: -0.20) ( 1 S 3p0 : 0.21) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : -0.19) ( 2 S 3p-1: -0.20) ( 2 S 3p0 : -0.21) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26007 a.u. ( 1 S 2p-1: 0.21) ( 1 S 3p-1: 0.30) ( 1 S 3p0 : 0.19) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.30) ( 2 S 3p0 : 0.19) ( 5 C 1p-1: -0.17) ( 6 C 1p-1: 0.17) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25378 a.u. ( 1 S 2p-1: 0.18) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: 0.24) ( 1 S 3p0 : 0.22) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : -0.22) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25030 a.u. ( 1 S 3p-1: -0.15) ( 2 S 3p-1: -0.15) ( 3 C 1p-1: -0.16) ( 3 C 1p0 : -0.17) ( 4 C 1p-1: -0.16) ( 4 C 1p0 : 0.17) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.18) ( 10 C 1p-1: 0.18) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23035 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.21) ( 9 C 1p0 : -0.15) ( 9 C 2p-1: -0.18) ( 10 C 1p-1: 0.21) ( 10 C 1p0 : -0.15) ( 10 C 2p-1: 0.18) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03283 a.u. ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.30) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.30) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.27) ( 5 C 2p-1: -0.17) ( 5 C 2p0 : -0.15) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.15) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01857 a.u. ( 1 S 4s : -0.16) ( 1 S 3p-1: -0.36) ( 2 S 4s : -0.16) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.17) ( 3 C 1p0 : 0.20) ( 3 C 2p-1: 0.20) ( 3 C 2p0 : 0.26) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.20) ( 4 C 2p0 : 0.26) ( 7 C 2p-1: -0.21) ( 8 C 2p-1: 0.21) ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.22) ( 9 C 2p0 : 0.24) ( 10 C 1p-1: -0.20) ( 10 C 2p-1: -0.22) ( 10 C 2p0 : 0.24) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04281 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.68) ( 1 S 3p0 : 0.26) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.68) ( 2 S 3p0 : 0.26) ( 3 C 2s : 0.21) ( 3 C 3s : 0.37) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.16) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.22) ( 4 C 2s : 0.21) ( 4 C 3s : 0.37) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.16) ( 4 C 2p-1: 0.24) ( 4 C 2p0 : 0.22) ( 7 C 2p0 : 0.22) ( 8 C 2p0 : 0.22) ( 9 C 2s : -0.17) ( 9 C 3s : -0.67) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.67) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.21) ( 12 H 2s : 0.21) ( 15 H 2s : 0.26) ( 16 H 2s : 0.26) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04756 a.u. ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.70) ( 1 S 3p-1: 0.20) ( 1 S 3p0 : -0.17) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.70) ( 2 S 3p-1: 0.20) ( 2 S 3p0 : 0.17) ( 3 C 3s : -0.93) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.93) ( 4 C 2p0 : 0.28) ( 5 C 3s : 0.15) ( 5 C 2p+1: -0.20) ( 6 C 3s : -0.15) ( 6 C 2p+1: -0.20) ( 7 C 2p-1: 0.20) ( 8 C 2p-1: 0.20) ( 9 C 2s : 0.18) ( 9 C 3s : 0.71) ( 9 C 2p+1: -0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.71) ( 10 C 2p+1: -0.16) ( 11 H 2s : -0.22) ( 12 H 2s : 0.22) ( 15 H 2s : -0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.04977 a.u. ( 1 S 3p+1: 0.24) ( 2 S 3p+1: -0.24) ( 3 C 3s : 0.17) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.17) ( 4 C 3s : 0.17) ( 4 C 2p-1: 0.28) ( 4 C 2p0 : -0.17) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.23) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.41) ( 6 C 2p0 : 0.23) ( 7 C 1p-1: -0.20) ( 7 C 1p0 : -0.15) ( 7 C 2p-1: -0.35) ( 7 C 2p0 : -0.29) ( 8 C 1p-1: 0.20) ( 8 C 1p0 : -0.15) ( 8 C 2p-1: 0.35) ( 8 C 2p0 : -0.30) ( 9 C 3s : -0.28) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.28) ( 10 C 2p-1: -0.32) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Ground State Dipole Moment ---------------------------- X : -0.000014 a.u. -0.000036 Debye Y : 0.000022 a.u. 0.000055 Debye Z : -0.208322 a.u. -0.529502 Debye Total : 0.208322 a.u. 0.529502 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 1.590089767762 -0.928296831429 1.369041321784 S -1.590154435884 0.928235552752 1.369021849277 C 0.733053008336 -0.039659200067 0.127239125882 C -0.733142714802 0.039612873457 0.127192633017 C 1.628235195666 0.608638630188 -0.697389208300 C -1.628300922526 -0.608637591678 -0.697506578873 C 2.992404554405 0.363387062419 -0.360104970079 C -2.992465505997 -0.363351519910 -0.360238995551 C 3.125256301943 -0.448795229901 0.738466066525 C -3.125301655394 0.448792077563 0.738365367273 H 1.304761154405 1.244735221360 -1.522743007059 H -1.304817866443 -1.244709471382 -1.522877333752 H 3.840408279167 0.779376644551 -0.906564276931 H -3.840474498186 -0.779288214924 -0.906730580632 H 4.043994281994 -0.793853263071 1.211512351082 H -4.044040644497 0.793858048801 1.211402486268 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000026943950 0.001042639012 0.000594929295 S -0.000022176690 -0.001034750508 0.000605197204 C -0.000429997831 -0.007295395959 -0.002706929684 C 0.000417242553 0.007297944759 -0.002711771487 C 0.000088431796 0.002403522330 0.002376148963 C -0.000092882509 -0.002409243767 0.002367845796 C 0.000229974943 0.000144810504 -0.000021749321 C -0.000229594642 -0.000146764907 -0.000024288477 C -0.000049252944 -0.000208484066 -0.000196319643 C 0.000059865182 0.000207056431 -0.000198514602 H 0.000021521434 -0.000105845059 -0.000040228960 H -0.000021830001 0.000104913235 -0.000041526291 H 0.000025245682 0.000017790554 -0.000001525332 H -0.000024872440 -0.000018370418 -0.000002150945 H 0.000018092371 0.000068055738 -0.000005695657 H -0.000016709198 -0.000067881012 -0.000005249907 *** Time spent in gradient calculation: 7.11 sec *** * Info * Energy : -1104.3794863275 a.u. * Info * Gradient : 3.037377e-03 a.u. (RMS) * Info * 7.796653e-03 a.u. (Max) * Info * Time : 14.22 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: 629.5833280415 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 241688 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380556429538 0.0000000000 0.08276800 0.00422862 0.00000000 2 -1104.379712753351 0.0008436762 0.00813431 0.00032602 0.03185556 3 -1104.379697954641 0.0000147987 0.01399606 0.00070081 0.01409204 4 -1104.379725585893 -0.0000276313 0.00287660 0.00012412 0.00728550 5 -1104.379726491711 -0.0000009058 0.00126909 0.00005002 0.00199970 6 -1104.379726642700 -0.0000001510 0.00069205 0.00002642 0.00082541 7 -1104.379726707647 -0.0000000649 0.00018635 0.00000700 0.00039066 8 -1104.379726712403 -0.0000000048 0.00002659 0.00000105 0.00008388 9 -1104.379726712491 -0.0000000001 0.00000718 0.00000027 0.00001520 10 -1104.379726712497 -0.0000000000 0.00000291 0.00000012 0.00000559 11 -1104.379726712498 -0.0000000000 0.00000098 0.00000004 0.00000154 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.01 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3797267125 a.u. Electronic Energy : -1733.9630547540 a.u. Nuclear Repulsion Energy : 629.5833280415 a.u. ------------------------------------ Gradient Norm : 0.0000009780 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: -0.34588 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.19) ( 1 S 3p-1: -0.20) ( 1 S 3p0 : 0.21) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.17) ( 2 S 2p0 : -0.20) ( 2 S 3p-1: -0.20) ( 2 S 3p0 : -0.21) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26010 a.u. ( 1 S 2p-1: 0.21) ( 1 S 3p-1: 0.30) ( 1 S 3p0 : 0.19) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.30) ( 2 S 3p0 : 0.19) ( 5 C 1p-1: -0.17) ( 6 C 1p-1: 0.17) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25393 a.u. ( 1 S 2p-1: 0.18) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: 0.24) ( 1 S 3p0 : 0.22) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.16) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : -0.22) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25089 a.u. ( 1 S 3p-1: -0.16) ( 2 S 3p-1: -0.16) ( 3 C 1p-1: -0.16) ( 3 C 1p0 : -0.17) ( 4 C 1p-1: -0.16) ( 4 C 1p0 : 0.17) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.18) ( 10 C 1p-1: 0.18) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22958 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.21) ( 9 C 2p-1: -0.18) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.18) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03324 a.u. ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.29) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.29) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.27) ( 5 C 2p-1: -0.17) ( 5 C 2p0 : -0.15) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.15) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01785 a.u. ( 1 S 4s : -0.15) ( 1 S 3p-1: -0.36) ( 2 S 4s : -0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p-1: 0.20) ( 3 C 2p0 : 0.26) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.20) ( 4 C 2p0 : 0.26) ( 7 C 2p-1: -0.21) ( 8 C 2p-1: 0.21) ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.24) ( 10 C 1p-1: -0.20) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.24) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04224 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.68) ( 1 S 3p0 : 0.26) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.68) ( 2 S 3p0 : 0.26) ( 3 C 2s : 0.21) ( 3 C 3s : 0.36) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.16) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.22) ( 4 C 2s : 0.21) ( 4 C 3s : 0.36) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.16) ( 4 C 2p-1: 0.24) ( 4 C 2p0 : 0.22) ( 7 C 2p0 : 0.21) ( 8 C 2p0 : 0.21) ( 9 C 2s : -0.17) ( 9 C 3s : -0.67) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.67) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.21) ( 12 H 2s : 0.21) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04776 a.u. ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.72) ( 1 S 3p-1: 0.19) ( 1 S 3p0 : -0.17) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.72) ( 2 S 3p-1: 0.19) ( 2 S 3p0 : 0.17) ( 3 C 3s : -0.97) ( 3 C 2p0 : -0.29) ( 4 C 3s : 0.97) ( 4 C 2p0 : 0.29) ( 5 C 3s : 0.16) ( 5 C 2p+1: -0.21) ( 6 C 3s : -0.16) ( 6 C 2p+1: -0.21) ( 7 C 2p-1: 0.16) ( 8 C 2p-1: 0.16) ( 9 C 2s : 0.18) ( 9 C 3s : 0.73) ( 9 C 2p+1: -0.16) ( 10 C 2s : -0.18) ( 10 C 3s : -0.73) ( 10 C 2p+1: -0.16) ( 11 H 2s : -0.22) ( 12 H 2s : 0.22) ( 15 H 2s : -0.29) ( 16 H 2s : 0.29) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05005 a.u. ( 1 S 3p+1: 0.23) ( 2 S 3p+1: -0.23) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.18) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.18) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.43) ( 5 C 2p0 : 0.21) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.43) ( 6 C 2p0 : 0.21) ( 7 C 1p-1: -0.21) ( 7 C 1p0 : -0.15) ( 7 C 2p-1: -0.35) ( 7 C 2p0 : -0.29) ( 8 C 1p-1: 0.21) ( 8 C 1p0 : -0.15) ( 8 C 2p-1: 0.35) ( 8 C 2p0 : -0.29) ( 9 C 3s : -0.28) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.28) ( 10 C 2p-1: -0.32) ( 15 H 2s : 0.21) ( 16 H 2s : 0.21) Ground State Dipole Moment ---------------------------- X : 0.000023 a.u. 0.000058 Debye Y : -0.000014 a.u. -0.000036 Debye Z : -0.216051 a.u. -0.549147 Debye Total : 0.216051 a.u. 0.549147 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 1.592831543448 -0.916436580594 1.383339188920 S -1.592992443663 0.916396175653 1.383332296423 C 0.732842201436 -0.035441148755 0.138272994948 C -0.732875821834 0.035497757754 0.138285982471 C 1.624244170243 0.600455811445 -0.700435085368 C -1.624252114221 -0.600374099284 -0.700458824796 C 2.989172342846 0.357366213252 -0.365240565679 C -2.989218021591 -0.357368739126 -0.365343184533 C 3.125327457277 -0.442652266205 0.741912945226 C -3.125459471153 0.442596730384 0.741834380266 H 1.297592320170 1.226195790427 -1.532459671449 H -1.297544364140 -1.226066014882 -1.532495584568 H 3.835620887302 0.765558231736 -0.919920704563 H -3.835618244192 -0.765574535104 -0.920087343035 H 4.045526007280 -0.784212478357 1.214604408115 H -4.045692029697 0.784104239316 1.214498888618 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000165304139 0.000300532773 0.000730424708 S 0.000160778666 -0.000309663734 0.000718340382 C -0.000301650156 -0.006261767645 -0.002049354809 C 0.000320546642 0.006258964420 -0.002041075152 C 0.000266054712 0.002508147775 0.001679619868 C -0.000262530300 -0.002497063259 0.001695344876 C 0.000092722518 0.000222282631 -0.000060509786 C -0.000099770730 -0.000223083468 -0.000061659069 C -0.000366206457 0.000046618503 -0.000145989304 C 0.000358150515 -0.000046206539 -0.000145498561 H 0.000018858598 -0.000111212293 -0.000119894343 H -0.000018906967 0.000112672537 -0.000117813597 H -0.000004076934 -0.000008190047 -0.000048143319 H 0.000002823967 0.000008613679 -0.000047694396 H -0.000037008481 -0.000002165791 0.000000378592 H 0.000035519137 0.000001522402 -0.000000811158 *** Time spent in gradient calculation: 6.94 sec *** * Info * Energy : -1104.3797267125 a.u. * Info * Gradient : 2.587105e-03 a.u. (RMS) * Info * 6.595497e-03 a.u. (Max) * Info * Time : 14.13 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: 629.4208435007 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 241650 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.381217597361 0.0000000000 0.11746820 0.00567503 0.00000000 2 -1104.380008599403 0.0012089980 0.01292909 0.00052982 0.04491751 3 -1104.379951039380 0.0000575600 0.02498514 0.00116552 0.02136721 4 -1104.380038128817 -0.0000870894 0.00385921 0.00016277 0.01196549 5 -1104.380039622161 -0.0000014933 0.00197000 0.00006722 0.00275914 6 -1104.380040096068 -0.0000004739 0.00063792 0.00001919 0.00109231 7 -1104.380040148804 -0.0000000527 0.00023190 0.00000798 0.00043332 8 -1104.380040156593 -0.0000000078 0.00004007 0.00000144 0.00011935 9 -1104.380040156781 -0.0000000002 0.00001735 0.00000066 0.00002511 10 -1104.380040156818 -0.0000000000 0.00000477 0.00000017 0.00000863 11 -1104.380040156821 -0.0000000000 0.00000094 0.00000005 0.00000239 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.96 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3800401568 a.u. Electronic Energy : -1733.8008836575 a.u. Nuclear Repulsion Energy : 629.4208435007 a.u. ------------------------------------ Gradient Norm : 0.0000009361 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: -0.34551 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.20) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : 0.21) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.17) ( 2 S 2p0 : -0.20) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : -0.21) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25991 a.u. ( 1 S 2p-1: 0.21) ( 1 S 3p-1: 0.30) ( 1 S 3p0 : 0.18) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.30) ( 2 S 3p0 : 0.18) ( 5 C 1p-1: -0.17) ( 6 C 1p-1: 0.17) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25411 a.u. ( 1 S 2p-1: 0.16) ( 1 S 2p0 : 0.16) ( 1 S 3p-1: 0.22) ( 1 S 3p0 : 0.21) ( 2 S 2p-1: 0.16) ( 2 S 2p0 : -0.16) ( 2 S 3p-1: 0.22) ( 2 S 3p0 : -0.21) ( 5 C 1p-1: -0.21) ( 6 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25192 a.u. ( 1 S 3p-1: -0.18) ( 2 S 3p-1: -0.18) ( 3 C 1p-1: -0.15) ( 3 C 1p0 : -0.16) ( 4 C 1p-1: -0.15) ( 4 C 1p0 : 0.16) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: 0.20) ( 9 C 1p-1: 0.17) ( 10 C 1p-1: 0.17) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22903 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.21) ( 9 C 2p-1: -0.18) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.18) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03374 a.u. ( 1 S 3p-1: -0.20) ( 1 S 3p0 : -0.29) ( 2 S 3p-1: -0.20) ( 2 S 3p0 : 0.29) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.27) ( 5 C 2p-1: -0.17) ( 5 C 2p0 : -0.15) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.15) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01690 a.u. ( 1 S 4s : -0.15) ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.36) ( 2 S 4s : -0.15) ( 2 S 2p-1: 0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p-1: 0.21) ( 3 C 2p0 : 0.26) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.21) ( 4 C 2p0 : 0.26) ( 7 C 2p-1: -0.21) ( 8 C 2p-1: 0.21) ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.24) ( 10 C 1p-1: -0.20) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.24) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04211 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.25) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.25) ( 3 C 2s : 0.21) ( 3 C 3s : 0.36) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.16) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.22) ( 4 C 2s : 0.21) ( 4 C 3s : 0.36) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.16) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.22) ( 7 C 2p0 : 0.20) ( 8 C 2p0 : 0.20) ( 9 C 2s : -0.17) ( 9 C 3s : -0.67) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.67) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.22) ( 12 H 2s : 0.22) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04842 a.u. ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.73) ( 1 S 3p-1: 0.18) ( 1 S 3p0 : -0.16) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.73) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.16) ( 3 C 3s : -0.99) ( 3 C 2p0 : -0.30) ( 4 C 3s : 0.99) ( 4 C 2p0 : 0.30) ( 5 C 3s : 0.16) ( 5 C 2p+1: -0.23) ( 6 C 3s : -0.16) ( 6 C 2p+1: -0.23) ( 9 C 2s : 0.19) ( 9 C 3s : 0.75) ( 9 C 2p+1: -0.16) ( 10 C 2s : -0.19) ( 10 C 3s : -0.75) ( 10 C 2p+1: -0.16) ( 11 H 2s : -0.22) ( 12 H 2s : 0.22) ( 15 H 2s : -0.30) ( 16 H 2s : 0.30) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05033 a.u. ( 1 S 3p+1: 0.23) ( 2 S 3p+1: -0.23) ( 3 C 3s : 0.21) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : -0.19) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.26) ( 4 C 2p0 : -0.19) ( 5 C 1p-1: 0.23) ( 5 C 2p-1: 0.44) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.44) ( 6 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.35) ( 7 C 2p0 : -0.28) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.35) ( 8 C 2p0 : -0.28) ( 9 C 3s : -0.28) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.28) ( 10 C 2p-1: -0.32) ( 15 H 2s : 0.21) ( 16 H 2s : 0.21) Ground State Dipole Moment ---------------------------- X : 0.000002 a.u. 0.000005 Debye Y : 0.000007 a.u. 0.000018 Debye Z : -0.229030 a.u. -0.582136 Debye Total : 0.229030 a.u. 0.582136 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 1.603301500392 -0.899714201731 1.402191313836 S -1.603399346692 0.899659795057 1.402166698321 C 0.733297110038 -0.029106374704 0.157266972495 C -0.733375023958 0.029085732863 0.157229464027 C 1.618447818912 0.589249037593 -0.700214828353 C -1.618490662866 -0.589231062983 -0.700317237474 C 2.985777793613 0.348067617539 -0.373050527012 C -2.985822621393 -0.348036671140 -0.373166687030 C 3.131924832516 -0.437144715823 0.743356268541 C -3.132005912654 0.437131112829 0.743266738073 H 1.285727305507 1.202372863610 -1.539134457715 H -1.285752831328 -1.202325502005 -1.539251915609 H 3.827876756306 0.746857818811 -0.941033211449 H -3.827909579789 -0.746795158758 -0.941188956620 H 4.055638374366 -0.774413831989 1.212309197839 H -4.055731354758 0.774388220863 1.212205164244 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000026914507 0.000274014230 -0.000140522854 S -0.000026834699 -0.000271681588 -0.000137860392 C 0.000223743126 -0.004502261300 -0.001755995659 C -0.000230353664 0.004501995703 -0.001759034468 C 0.000017352597 0.001952445909 0.001606715992 C -0.000015534224 -0.001957624440 0.001598629848 C -0.000233298222 0.000063054230 0.000233333477 C 0.000238352230 -0.000060405494 0.000237284592 C 0.000297586140 -0.000006350753 0.000168626446 C -0.000299142556 0.000006931532 0.000169535825 H -0.000048701404 -0.000158355787 -0.000090491471 H 0.000048940951 0.000157850006 -0.000091230680 H 0.000001868705 -0.000065316360 -0.000010415784 H -0.000001039657 0.000065324788 -0.000010274103 H 0.000026985103 -0.000073091774 -0.000018512020 H -0.000026836643 0.000073473489 -0.000017754976 *** Time spent in gradient calculation: 7.07 sec *** * Info * Energy : -1104.3800401568 a.u. * Info * Gradient : 1.942101e-03 a.u. (RMS) * Info * 4.838929e-03 a.u. (Max) * Info * Time : 14.19 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: 629.2884336094 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 241599 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380566197170 0.0000000000 0.17548451 0.00904727 0.00000000 2 -1104.380365118033 0.0002010791 0.01462426 0.00055800 0.06570354 3 -1104.380326126699 0.0000389913 0.02443736 0.00123484 0.02497288 4 -1104.380408396389 -0.0000822697 0.00527861 0.00024062 0.01267106 5 -1104.380411872158 -0.0000034758 0.00161054 0.00006491 0.00368113 6 -1104.380411974932 -0.0000001028 0.00135978 0.00004493 0.00140534 7 -1104.380412238450 -0.0000002635 0.00021288 0.00000795 0.00071246 8 -1104.380412244149 -0.0000000057 0.00006608 0.00000268 0.00010720 9 -1104.380412244714 -0.0000000006 0.00001278 0.00000049 0.00002999 10 -1104.380412244733 -0.0000000000 0.00000484 0.00000021 0.00001013 11 -1104.380412244736 -0.0000000000 0.00000160 0.00000006 0.00000252 12 -1104.380412244735 0.0000000000 0.00000020 0.00000001 0.00000088 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.61 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3804122447 a.u. Electronic Energy : -1733.6688458542 a.u. Nuclear Repulsion Energy : 629.2884336094 a.u. ------------------------------------ Gradient Norm : 0.0000001997 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: -0.34575 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.20) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : 0.22) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.17) ( 2 S 2p0 : -0.20) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : -0.22) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25982 a.u. ( 1 S 2p-1: 0.21) ( 1 S 3p-1: 0.30) ( 1 S 3p0 : 0.18) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.30) ( 2 S 3p0 : 0.18) ( 5 C 1p-1: -0.18) ( 6 C 1p-1: 0.18) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25437 a.u. ( 1 S 3p-1: 0.19) ( 1 S 3p0 : 0.19) ( 2 S 3p-1: 0.19) ( 2 S 3p0 : -0.19) ( 5 C 1p-1: -0.21) ( 6 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25318 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.22) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.22) ( 7 C 1p-1: 0.21) ( 8 C 1p-1: 0.21) ( 9 C 1p-1: 0.15) ( 10 C 1p-1: 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22786 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.22) ( 9 C 2p-1: -0.18) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.18) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03454 a.u. ( 1 S 3p-1: -0.21) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: -0.21) ( 2 S 3p0 : 0.28) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.27) ( 5 C 2p-1: -0.18) ( 5 C 2p0 : -0.15) ( 6 C 2p-1: -0.18) ( 6 C 2p0 : 0.15) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01554 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.36) ( 2 S 2p-1: 0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.20) ( 3 C 2p-1: 0.21) ( 3 C 2p0 : 0.25) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.20) ( 4 C 2p-1: -0.21) ( 4 C 2p0 : 0.25) ( 7 C 2p-1: -0.22) ( 8 C 2p-1: 0.22) ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.24) ( 9 C 2p0 : 0.24) ( 10 C 1p-1: -0.20) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.24) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04129 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.25) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.25) ( 3 C 2s : 0.21) ( 3 C 3s : 0.36) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.16) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.22) ( 4 C 2s : 0.21) ( 4 C 3s : 0.36) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.16) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.22) ( 7 C 2p0 : 0.19) ( 8 C 2p0 : 0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.67) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.67) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.22) ( 12 H 2s : 0.22) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04837 a.u. ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.72) ( 1 S 3p-1: 0.15) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.72) ( 2 S 3p-1: 0.15) ( 3 C 3s : -1.03) ( 3 C 1p0 : -0.15) ( 3 C 2p0 : -0.30) ( 4 C 3s : 1.03) ( 4 C 1p0 : 0.15) ( 4 C 2p0 : 0.30) ( 5 C 3s : 0.15) ( 5 C 2p+1: -0.23) ( 6 C 3s : -0.15) ( 6 C 2p+1: -0.23) ( 7 C 2p0 : -0.18) ( 8 C 2p0 : 0.18) ( 9 C 2s : 0.19) ( 9 C 3s : 0.74) ( 9 C 2p+1: -0.16) ( 10 C 2s : -0.19) ( 10 C 3s : -0.74) ( 10 C 2p+1: -0.16) ( 11 H 2s : -0.18) ( 12 H 2s : 0.18) ( 15 H 2s : -0.31) ( 16 H 2s : 0.31) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05071 a.u. ( 1 S 3p+1: 0.22) ( 2 S 3p+1: -0.22) ( 3 C 3s : 0.23) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : -0.21) ( 4 C 3s : 0.23) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : -0.21) ( 5 C 1p-1: 0.23) ( 5 C 2p-1: 0.46) ( 5 C 2p0 : 0.15) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.46) ( 6 C 2p0 : 0.15) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.36) ( 7 C 2p0 : -0.27) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.36) ( 8 C 2p0 : -0.27) ( 9 C 3s : -0.28) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.28) ( 10 C 2p-1: -0.32) ( 15 H 2s : 0.21) ( 16 H 2s : 0.21) Ground State Dipole Moment ---------------------------- X : 0.000010 a.u. 0.000025 Debye Y : -0.000006 a.u. -0.000017 Debye Z : -0.245471 a.u. -0.623925 Debye Total : 0.245471 a.u. 0.623925 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 1.616527750910 -0.877377644906 1.431821328186 S -1.616671589289 0.877337163509 1.431818424014 C 0.733065688964 -0.019781523354 0.187593775805 C -0.733105416772 0.019835352836 0.187603836524 C 1.607667634348 0.572530026318 -0.698935913201 C -1.607691447327 -0.572448631960 -0.698956344705 C 2.978877223051 0.334333231037 -0.386294598126 C -2.978940480496 -0.334339931590 -0.386412163301 C 3.136390541199 -0.429198482232 0.743516452087 C -3.136496648643 0.429140952015 0.743425497408 H 1.264974197856 1.167562377299 -1.546840601440 H -1.264942907892 -1.167433850742 -1.546869949588 H 3.814332111535 0.719279090370 -0.973334454778 H -3.814352137620 -0.719292603831 -0.973510754996 H 4.065368995783 -0.759088654568 1.207124218264 H -4.065500824995 0.758986727841 1.207012842507 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000111812367 -0.000701877068 -0.000239381840 S 0.000112577148 0.000697313850 -0.000244809374 C 0.000318957226 -0.002137277139 -0.000640478819 C -0.000300946108 0.002137265436 -0.000632462573 C 0.000113905259 0.001279077742 0.001203419553 C -0.000116075422 -0.001265902702 0.001223905635 C 0.000272208298 0.000279159766 -0.000119859711 C -0.000288909999 -0.000285414165 -0.000129775985 C -0.000432363214 0.000320380785 0.000051908473 C 0.000436068628 -0.000322781384 0.000047966380 H 0.000019231426 -0.000145761243 -0.000123462215 H -0.000020417245 0.000147202334 -0.000121225077 H 0.000015276778 -0.000046931942 -0.000071981494 H -0.000017398436 0.000046568577 -0.000072628309 H -0.000041226197 -0.000076551397 -0.000075161012 H 0.000040941311 0.000075536913 -0.000076927495 *** Time spent in gradient calculation: 6.93 sec *** * Info * Energy : -1104.3804122447 a.u. * Info * Gradient : 1.075971e-03 a.u. (RMS) * Info * 2.253863e-03 a.u. (Max) * Info * Time : 14.69 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: 629.1936104615 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 241526 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.379930790171 0.0000000000 0.24789041 0.01240501 0.00000000 2 -1104.380627646274 -0.0006968561 0.02024615 0.00082969 0.09133303 3 -1104.380565663583 0.0000619827 0.03245364 0.00153878 0.03393042 4 -1104.380708079012 -0.0001424154 0.00803637 0.00040229 0.01737928 5 -1104.380715752906 -0.0000076739 0.00305845 0.00010211 0.00529236 6 -1104.380716687812 -0.0000009349 0.00159194 0.00004762 0.00200922 7 -1104.380717022940 -0.0000003351 0.00042495 0.00001692 0.00090176 8 -1104.380717047777 -0.0000000248 0.00008784 0.00000295 0.00021236 9 -1104.380717048751 -0.0000000010 0.00003175 0.00000120 0.00005524 10 -1104.380717048883 -0.0000000001 0.00000835 0.00000034 0.00001847 11 -1104.380717048892 -0.0000000000 0.00000321 0.00000010 0.00000445 12 -1104.380717048892 0.0000000000 0.00000023 0.00000001 0.00000158 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.67 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3807170489 a.u. Electronic Energy : -1733.5743275104 a.u. Nuclear Repulsion Energy : 629.1936104615 a.u. ------------------------------------ Gradient Norm : 0.0000002338 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: -0.34543 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.16) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : 0.22) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.16) ( 2 S 2p0 : -0.21) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : -0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25953 a.u. ( 1 S 2p-1: 0.22) ( 1 S 3p-1: 0.31) ( 1 S 3p0 : 0.17) ( 2 S 2p-1: -0.22) ( 2 S 3p-1: -0.31) ( 2 S 3p0 : 0.17) ( 5 C 1p-1: -0.18) ( 6 C 1p-1: 0.18) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25561 a.u. ( 3 C 1p-1: -0.20) ( 3 C 1p0 : -0.18) ( 3 C 2p-1: -0.16) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.15) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25418 a.u. ( 1 S 2p-1: -0.21) ( 1 S 3p-1: -0.29) ( 1 S 3p0 : -0.19) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.29) ( 2 S 3p0 : 0.19) ( 5 C 1p-1: 0.16) ( 6 C 1p-1: 0.16) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22650 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.22) ( 9 C 2p-1: -0.18) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.18) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03580 a.u. ( 1 S 3p-1: -0.22) ( 1 S 3p0 : -0.26) ( 2 S 3p-1: -0.22) ( 2 S 3p0 : 0.26) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.26) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.26) ( 5 C 1p-1: -0.15) ( 5 C 2p-1: -0.18) ( 5 C 2p0 : -0.16) ( 6 C 1p-1: -0.15) ( 6 C 2p-1: -0.18) ( 6 C 2p0 : 0.16) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01391 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.36) ( 2 S 2p-1: 0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.19) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.24) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.24) ( 7 C 1p-1: -0.16) ( 7 C 2p-1: -0.23) ( 8 C 1p-1: 0.16) ( 8 C 2p-1: 0.23) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.24) ( 9 C 2p0 : 0.24) ( 10 C 1p-1: -0.21) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.24) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04064 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.71) ( 1 S 3p0 : 0.23) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.71) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.20) ( 3 C 3s : 0.37) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : 0.21) ( 4 C 2s : 0.20) ( 4 C 3s : 0.37) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.26) ( 4 C 2p0 : 0.21) ( 7 C 2p0 : 0.17) ( 8 C 2p0 : 0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.68) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.68) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.22) ( 12 H 2s : 0.22) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04834 a.u. ( 1 S 2p+1: -0.16) ( 1 S 3p+1: -0.65) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.65) ( 3 C 3s : -1.00) ( 3 C 2p0 : -0.29) ( 4 C 3s : 1.00) ( 4 C 2p0 : 0.29) ( 5 C 2p+1: -0.22) ( 5 C 2p-1: 0.18) ( 5 C 2p0 : 0.20) ( 6 C 2p+1: -0.22) ( 6 C 2p-1: 0.18) ( 6 C 2p0 : -0.20) ( 7 C 2p0 : -0.23) ( 8 C 2p0 : 0.24) ( 9 C 2s : 0.17) ( 9 C 3s : 0.66) ( 9 C 2p0 : 0.20) ( 10 C 2s : -0.17) ( 10 C 3s : -0.66) ( 10 C 2p0 : -0.20) ( 15 H 2s : -0.28) ( 16 H 2s : 0.28) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05093 a.u. ( 1 S 3p+1: 0.19) ( 2 S 3p+1: -0.19) ( 3 C 3s : 0.25) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.25) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : -0.24) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.49) ( 6 C 1p-1: -0.24) ( 6 C 2p-1: -0.49) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.36) ( 7 C 2p0 : -0.26) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.36) ( 8 C 2p0 : -0.26) ( 9 C 3s : -0.26) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.26) ( 10 C 2p-1: -0.32) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Ground State Dipole Moment ---------------------------- X : 0.000030 a.u. 0.000076 Debye Y : 0.000011 a.u. 0.000028 Debye Z : -0.267666 a.u. -0.680338 Debye Total : 0.267666 a.u. 0.680338 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 1.635671485392 -0.841522797110 1.471577364799 S -1.635760123084 0.841419851984 1.471505213169 C 0.732314224307 -0.004229113485 0.227812103662 C -0.732434123904 0.004094453286 0.227717322629 C 1.591104984070 0.553004258238 -0.696440955854 C -1.591134264904 -0.553082654160 -0.696651398484 C 2.966360100628 0.313917456913 -0.402722576685 C -2.966324269596 -0.313815560375 -0.402784354683 C 3.144824733647 -0.421899885494 0.742256869052 C -3.144950754732 0.421956851607 0.742198942668 H 1.235072991879 1.125454195453 -1.554272157675 H -1.235139627999 -1.125523237825 -1.554509191563 H 3.791955412232 0.680328971838 -1.014972980155 H -3.791927471561 -0.680145102983 -1.015066420696 H 4.081392586619 -0.741999339539 1.197420382477 H -4.081529439882 0.742081793168 1.197327422976 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000083835755 -0.000980130665 -0.000775500093 S 0.000068863776 0.000978113399 -0.000782113225 C 0.000007926793 0.001439763238 0.000300049355 C -0.000043350650 -0.001445392965 0.000283794035 C -0.000252299940 0.000972146849 -0.000021483026 C 0.000271831213 -0.001009896877 -0.000082215321 C -0.000428071021 -0.000143202088 0.000439661176 C 0.000495332950 0.000171886382 0.000489193273 C 0.000391911281 -0.000068602161 0.000141045202 C -0.000439059549 0.000082774544 0.000161491273 H -0.000028717373 -0.000028195582 -0.000068907719 H 0.000034153989 0.000024406559 -0.000074726028 H -0.000063807944 -0.000033022048 0.000024406215 H 0.000071588953 0.000035608407 0.000028835267 H 0.000014482116 -0.000156900218 -0.000043444846 H -0.000016961095 0.000160643502 -0.000037630286 *** Time spent in gradient calculation: 6.97 sec *** * Info * Energy : -1104.3807170489 a.u. * Info * Gradient : 8.285015e-04 a.u. (RMS) * Info * 1.473628e-03 a.u. (Max) * Info * Time : 14.80 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: 629.0054786900 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 241580 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.379396847398 0.0000000000 0.17080106 0.00940152 0.00000000 2 -1104.380739481081 -0.0013426337 0.01145305 0.00053291 0.06395152 3 -1104.380761512320 -0.0000220312 0.00931261 0.00040938 0.01898318 4 -1104.380765472459 -0.0000039601 0.00772967 0.00040740 0.00822845 5 -1104.380773638542 -0.0000081661 0.00126902 0.00005772 0.00356792 6 -1104.380773760383 -0.0000001218 0.00093386 0.00003716 0.00100254 7 -1104.380773878519 -0.0000001181 0.00017484 0.00000618 0.00045845 8 -1104.380773882238 -0.0000000037 0.00006172 0.00000228 0.00009809 9 -1104.380773882737 -0.0000000005 0.00002003 0.00000067 0.00003861 10 -1104.380773882792 -0.0000000001 0.00000484 0.00000016 0.00001343 11 -1104.380773882795 -0.0000000000 0.00000170 0.00000005 0.00000305 12 -1104.380773882797 -0.0000000000 0.00000033 0.00000001 0.00000084 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 8.10 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3807738828 a.u. Electronic Energy : -1733.3862525728 a.u. Nuclear Repulsion Energy : 629.0054786900 a.u. ------------------------------------ Gradient Norm : 0.0000003259 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: -0.34547 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.16) ( 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: -0.16) ( 2 S 2p0 : -0.21) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : -0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25939 a.u. ( 1 S 2p-1: 0.22) ( 1 S 3p-1: 0.31) ( 1 S 3p0 : 0.17) ( 2 S 2p-1: -0.22) ( 2 S 3p-1: -0.31) ( 2 S 3p0 : 0.17) ( 5 C 1p-1: -0.19) ( 6 C 1p-1: 0.18) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25684 a.u. ( 3 C 1p-1: -0.20) ( 3 C 1p0 : -0.18) ( 3 C 2p-1: -0.16) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.16) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.15) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25445 a.u. ( 1 S 2p-1: -0.21) ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.20) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.20) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22566 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.23) ( 9 C 2p-1: -0.19) ( 10 C 1p-1: 0.23) ( 10 C 2p-1: 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03681 a.u. ( 1 S 3p-1: -0.23) ( 1 S 3p0 : -0.26) ( 2 S 3p-1: -0.23) ( 2 S 3p0 : 0.26) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.26) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.26) ( 5 C 1p-1: -0.15) ( 5 C 2p-1: -0.19) ( 5 C 2p0 : -0.15) ( 6 C 1p-1: -0.15) ( 6 C 2p-1: -0.19) ( 6 C 2p0 : 0.15) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01257 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.36) ( 2 S 2p-1: 0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.18) ( 3 C 2p-1: 0.23) ( 3 C 2p0 : 0.24) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.24) ( 7 C 1p-1: -0.16) ( 7 C 2p-1: -0.24) ( 8 C 1p-1: 0.16) ( 8 C 2p-1: 0.24) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.25) ( 9 C 2p0 : 0.23) ( 10 C 1p-1: -0.21) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03987 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.70) ( 1 S 3p0 : 0.23) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.71) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.20) ( 3 C 3s : 0.37) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : 0.22) ( 4 C 2s : 0.20) ( 4 C 3s : 0.37) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.26) ( 4 C 2p0 : 0.22) ( 7 C 2p0 : 0.18) ( 8 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.67) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.67) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.22) ( 12 H 2s : 0.22) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04733 a.u. ( 1 S 3p+1: -0.59) ( 2 S 3p+1: -0.59) ( 3 C 3s : -0.95) ( 3 C 2p0 : -0.27) ( 4 C 3s : 0.95) ( 4 C 2p0 : 0.27) ( 5 C 2p+1: -0.20) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p+1: -0.20) ( 6 C 2p-1: 0.22) ( 6 C 2p0 : -0.24) ( 7 C 2p-1: -0.21) ( 7 C 2p0 : -0.25) ( 8 C 2p-1: -0.21) ( 8 C 2p0 : 0.25) ( 9 C 2s : 0.15) ( 9 C 3s : 0.57) ( 9 C 2p0 : 0.22) ( 10 C 2s : -0.15) ( 10 C 3s : -0.57) ( 10 C 2p0 : -0.22) ( 15 H 2s : -0.23) ( 16 H 2s : 0.23) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05128 a.u. ( 1 S 3p+1: 0.21) ( 2 S 3p+1: -0.21) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.25) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : -0.25) ( 5 C 3s : -0.16) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.49) ( 6 C 3s : -0.15) ( 6 C 1p-1: -0.24) ( 6 C 2p-1: -0.49) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.36) ( 7 C 2p0 : -0.25) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.36) ( 8 C 2p0 : -0.25) ( 9 C 3s : -0.28) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.28) ( 10 C 2p-1: -0.32) ( 11 H 2s : -0.15) ( 12 H 2s : -0.15) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Ground State Dipole Moment ---------------------------- X : -0.000091 a.u. -0.000232 Debye Y : -0.000008 a.u. -0.000020 Debye Z : -0.280146 a.u. -0.712060 Debye Total : 0.280146 a.u. 0.712060 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 1.648634843285 -0.820135701208 1.496620620343 S -1.648837010422 0.820261799914 1.496774010021 C 0.732671230651 0.004969270182 0.254050781474 C -0.732549992648 -0.004508003334 0.254300171666 C 1.582315808099 0.532649098505 -0.695686118898 C -1.582400749016 -0.532200124914 -0.695250995466 C 2.961046766027 0.297809289581 -0.415573876166 C -2.961416282714 -0.298079501076 -0.415896382298 C 3.149483152147 -0.413235298452 0.743424332966 C -3.149428324462 0.412897836568 0.743209392427 H 1.216919451054 1.087045347940 -1.561338600226 H -1.216731888089 -1.086460975047 -1.560856708635 H 3.780107607816 0.651382894478 -1.044060726701 H -3.780345870297 -0.651835604011 -1.044476301997 H 4.090718259923 -0.719913933891 1.198129430162 H -4.090692502991 0.719391752426 1.197960221678 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000240363768 -0.001990340860 -0.001328420967 S 0.000295167061 0.001997642390 -0.001307266854 C 0.000640087256 0.004284393656 0.001255079070 C -0.000504358094 -0.004267550549 0.001319932350 C -0.000108242217 -0.000397243857 0.000332767771 C 0.000032170570 0.000538893813 0.000567488820 C 0.000385733096 -0.000032301682 -0.000308540041 C -0.000636899559 -0.000070399854 -0.000499128449 C -0.000286721214 0.000372678207 0.000047083987 C 0.000464020447 -0.000427233389 -0.000029511494 H 0.000032251847 -0.000038813197 0.000025210303 H -0.000053148627 0.000053111408 0.000047593208 H 0.000042306601 0.000001134155 -0.000043227967 H -0.000071375547 -0.000010214960 -0.000060438280 H -0.000016068197 0.000044743721 -0.000004523532 H 0.000025500085 -0.000058473919 -0.000026435716 *** Time spent in gradient calculation: 7.12 sec *** * Info * Energy : -1104.3807738828 a.u. * Info * Gradient : 1.846810e-03 a.u. (RMS) * Info * 4.510096e-03 a.u. (Max) * Info * Time : 15.38 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: 628.9839008402 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 241593 points generated in 0.15 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.07 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.380644613622 0.0000000000 0.02380679 0.00135337 0.00000000 2 -1104.380781646116 -0.0001370325 0.00236433 0.00012274 0.00993234 3 -1104.380781908736 -0.0000002626 0.00259669 0.00007924 0.00327702 4 -1104.380782739956 -0.0000008312 0.00067052 0.00002261 0.00126279 5 -1104.380782775765 -0.0000000358 0.00042925 0.00001912 0.00049302 6 -1104.380782798735 -0.0000000230 0.00014598 0.00000726 0.00022829 7 -1104.380782801122 -0.0000000024 0.00006003 0.00000207 0.00007688 8 -1104.380782801637 -0.0000000005 0.00000876 0.00000031 0.00002872 9 -1104.380782801646 -0.0000000000 0.00000413 0.00000015 0.00000706 10 -1104.380782801648 -0.0000000000 0.00000159 0.00000005 0.00000267 11 -1104.380782801649 -0.0000000000 0.00000047 0.00000001 0.00000098 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.20 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3807828016 a.u. Electronic Energy : -1733.3646836419 a.u. Nuclear Repulsion Energy : 628.9839008402 a.u. ------------------------------------ Gradient Norm : 0.0000004742 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: -0.34540 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.16) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.22) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.16) ( 2 S 2p0 : -0.21) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : -0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25938 a.u. ( 1 S 2p-1: 0.22) ( 1 S 3p-1: 0.31) ( 1 S 3p0 : 0.17) ( 2 S 2p-1: -0.22) ( 2 S 3p-1: -0.31) ( 2 S 3p0 : 0.17) ( 5 C 1p-1: -0.18) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25676 a.u. ( 3 C 1p-1: -0.20) ( 3 C 1p0 : -0.18) ( 3 C 2p-1: -0.16) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.16) ( 7 C 1p-1: 0.15) ( 8 C 1p-1: 0.15) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.15) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25446 a.u. ( 1 S 2p-1: -0.21) ( 1 S 3p-1: -0.29) ( 1 S 3p0 : -0.20) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.29) ( 2 S 3p0 : 0.20) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22563 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.22) ( 9 C 2p-1: -0.19) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03674 a.u. ( 1 S 3p-1: -0.23) ( 1 S 3p0 : -0.26) ( 2 S 3p-1: -0.23) ( 2 S 3p0 : 0.26) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.26) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.26) ( 5 C 1p-1: -0.15) ( 5 C 2p-1: -0.18) ( 5 C 2p0 : -0.16) ( 6 C 1p-1: -0.15) ( 6 C 2p-1: -0.18) ( 6 C 2p0 : 0.16) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01281 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.36) ( 2 S 2p-1: 0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.19) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.24) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.24) ( 7 C 1p-1: -0.16) ( 7 C 2p-1: -0.24) ( 8 C 1p-1: 0.16) ( 8 C 2p-1: 0.24) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.25) ( 9 C 2p0 : 0.23) ( 10 C 1p-1: -0.21) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04005 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.71) ( 1 S 3p0 : 0.23) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.71) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.20) ( 3 C 3s : 0.38) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : 0.21) ( 4 C 2s : 0.20) ( 4 C 3s : 0.37) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.26) ( 4 C 2p0 : 0.21) ( 7 C 2p0 : 0.17) ( 8 C 2p0 : 0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.68) ( 9 C 2p+1: 0.15) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.67) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.22) ( 12 H 2s : 0.22) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04777 a.u. ( 1 S 3p+1: -0.59) ( 2 S 3p+1: -0.60) ( 3 C 3s : -0.96) ( 3 C 2p0 : -0.27) ( 4 C 3s : 0.96) ( 4 C 2p0 : 0.28) ( 5 C 2p+1: -0.20) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p+1: -0.20) ( 6 C 2p-1: 0.22) ( 6 C 2p0 : -0.24) ( 7 C 2p-1: -0.20) ( 7 C 2p0 : -0.25) ( 8 C 2p-1: -0.20) ( 8 C 2p0 : 0.25) ( 9 C 2s : 0.16) ( 9 C 3s : 0.58) ( 9 C 2p0 : 0.22) ( 10 C 2s : -0.16) ( 10 C 3s : -0.59) ( 10 C 2p0 : -0.22) ( 15 H 2s : -0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05110 a.u. ( 1 S 3p+1: 0.19) ( 2 S 3p+1: -0.19) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.25) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : -0.26) ( 5 C 3s : -0.15) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.50) ( 6 C 3s : -0.15) ( 6 C 1p-1: -0.24) ( 6 C 2p-1: -0.49) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.36) ( 7 C 2p0 : -0.26) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.36) ( 8 C 2p0 : -0.25) ( 9 C 3s : -0.27) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.26) ( 10 C 2p-1: -0.32) ( 11 H 2s : -0.15) ( 12 H 2s : -0.15) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Ground State Dipole Moment ---------------------------- X : 0.000247 a.u. 0.000628 Debye Y : -0.000018 a.u. -0.000046 Debye Z : -0.279659 a.u. -0.710821 Debye Total : 0.279659 a.u. 0.710821 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 1.649445860418 -0.820956810740 1.496780945826 S -1.649562271946 0.820543125237 1.496481797979 C 0.732154673587 0.003938693918 0.254534004794 C -0.732435510272 -0.004647433926 0.254166580923 C 1.581395587583 0.535665405524 -0.693753268091 C -1.581261733827 -0.536241584357 -0.694535306974 C 2.960041887986 0.299895590923 -0.414631956611 C -2.959495653565 -0.299401522109 -0.414318673680 C 3.149597133844 -0.416184111892 0.741078662302 C -3.150107361151 0.416639248480 0.741240608493 H 1.215611858264 1.092567532576 -1.557687751980 H -1.215812397340 -1.093241829257 -1.558574855224 H 3.778705145676 0.655142491340 -1.042644254778 H -3.778234652221 -0.654333949865 -1.042367226361 H 4.091142401264 -0.725591764788 1.193280152385 H -4.091697094919 0.726242195120 1.193253955413 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000056181499 -0.001629939111 -0.000972625416 S -0.000060350181 0.001580353700 -0.001062446317 C -0.000005929489 0.003748070327 0.001150096744 C -0.000160623937 -0.003786334199 0.001072967210 C 0.000013539427 -0.000117998655 0.000061522927 C 0.000130693093 -0.000104382251 -0.000304519223 C 0.000184570857 0.000126011338 -0.000085084973 C 0.000252404804 0.000057246827 0.000255859424 C -0.000168451565 -0.000008959073 -0.000109560048 C -0.000192886458 0.000115814921 0.000033252525 H 0.000026075365 0.000005337664 -0.000002812250 H 0.000011598079 -0.000027289117 -0.000034808738 H 0.000011201910 0.000027568401 -0.000006294349 H 0.000037023027 -0.000009250665 0.000026808421 H -0.000016449991 -0.000020972870 -0.000034021282 H -0.000006300777 0.000044701316 0.000000209224 *** Time spent in gradient calculation: 6.96 sec *** * Info * Energy : -1104.3807828016 a.u. * Info * Gradient : 1.552220e-03 a.u. (RMS) * Info * 3.938704e-03 a.u. (Max) * Info * Time : 14.38 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: 628.9853594851 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 241593 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380719426365 0.0000000000 0.01211781 0.00050535 0.00000000 2 -1104.380781778241 -0.0000623519 0.00196015 0.00008724 0.00570389 3 -1104.380781353149 0.0000004251 0.00282813 0.00010935 0.00235904 4 -1104.380782393790 -0.0000010406 0.00032835 0.00001184 0.00116787 5 -1104.380782396054 -0.0000000023 0.00030751 0.00001349 0.00028166 6 -1104.380782409116 -0.0000000131 0.00006800 0.00000296 0.00014769 7 -1104.380782409398 -0.0000000003 0.00005121 0.00000200 0.00005022 8 -1104.380782409770 -0.0000000004 0.00000630 0.00000021 0.00002342 9 -1104.380782409773 -0.0000000000 0.00000321 0.00000009 0.00000475 10 -1104.380782409775 -0.0000000000 0.00000087 0.00000003 0.00000185 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.59 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3807824098 a.u. Electronic Energy : -1733.3661418949 a.u. Nuclear Repulsion Energy : 628.9853594851 a.u. ------------------------------------ Gradient Norm : 0.0000008712 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: -0.34538 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.22) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : 0.24) ( 2 S 4s : -0.17) ( 2 S 2p-1: -0.16) ( 2 S 2p0 : -0.20) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : -0.22) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25939 a.u. ( 1 S 2p-1: 0.22) ( 1 S 3p-1: 0.31) ( 1 S 3p0 : 0.17) ( 2 S 2p-1: -0.22) ( 2 S 3p-1: -0.31) ( 2 S 3p0 : 0.17) ( 5 C 1p-1: -0.19) ( 6 C 1p-1: 0.18) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25667 a.u. ( 3 C 1p-1: -0.20) ( 3 C 1p0 : -0.18) ( 3 C 2p-1: -0.16) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.16) ( 7 C 1p-1: 0.15) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.15) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25445 a.u. ( 1 S 2p-1: -0.21) ( 1 S 3p-1: -0.29) ( 1 S 3p0 : -0.20) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.29) ( 2 S 3p0 : 0.20) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22570 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.22) ( 9 C 2p-1: -0.19) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03671 a.u. ( 1 S 3p-1: -0.23) ( 1 S 3p0 : -0.26) ( 2 S 3p-1: -0.23) ( 2 S 3p0 : 0.26) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.26) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.26) ( 5 C 1p-1: -0.15) ( 5 C 2p-1: -0.18) ( 5 C 2p0 : -0.16) ( 6 C 1p-1: -0.15) ( 6 C 2p-1: -0.18) ( 6 C 2p0 : 0.16) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01287 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.36) ( 2 S 2p-1: 0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.19) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.24) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.24) ( 7 C 1p-1: -0.16) ( 7 C 2p-1: -0.24) ( 8 C 1p-1: 0.16) ( 8 C 2p-1: 0.24) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.25) ( 9 C 2p0 : 0.23) ( 10 C 1p-1: -0.21) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04010 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.70) ( 1 S 3p0 : 0.23) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.71) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.20) ( 3 C 3s : 0.37) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : 0.21) ( 4 C 2s : 0.20) ( 4 C 3s : 0.38) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.26) ( 4 C 2p0 : 0.21) ( 7 C 2p0 : 0.17) ( 8 C 2p0 : 0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.67) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.68) ( 10 C 2p+1: -0.15) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.22) ( 12 H 2s : 0.22) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04782 a.u. ( 1 S 3p+1: -0.60) ( 2 S 3p+1: -0.59) ( 3 C 3s : -0.96) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.96) ( 4 C 2p0 : 0.27) ( 5 C 2p+1: -0.20) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p+1: -0.20) ( 6 C 2p-1: 0.21) ( 6 C 2p0 : -0.24) ( 7 C 2p-1: -0.20) ( 7 C 2p0 : -0.25) ( 8 C 2p-1: -0.20) ( 8 C 2p0 : 0.25) ( 9 C 2s : 0.16) ( 9 C 3s : 0.59) ( 9 C 2p0 : 0.22) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p0 : -0.22) ( 15 H 2s : -0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05110 a.u. ( 1 S 3p+1: 0.19) ( 2 S 3p+1: -0.20) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.26) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : -0.25) ( 5 C 3s : -0.15) ( 5 C 1p-1: 0.23) ( 5 C 2p-1: 0.49) ( 6 C 3s : -0.15) ( 6 C 1p-1: -0.24) ( 6 C 2p-1: -0.50) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.36) ( 7 C 2p0 : -0.25) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.37) ( 8 C 2p0 : -0.26) ( 9 C 3s : -0.26) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.27) ( 10 C 2p-1: -0.32) ( 11 H 2s : -0.15) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Ground State Dipole Moment ---------------------------- X : -0.000482 a.u. -0.001225 Debye Y : 0.000144 a.u. 0.000366 Debye Z : -0.278825 a.u. -0.708703 Debye Total : 0.278826 a.u. 0.708704 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 1.648955657859 -0.821923261611 1.495018422296 S -1.648868312269 0.822469819073 1.495433683644 C 0.732347926554 0.004049727988 0.252764263978 C -0.732181027402 -0.003095688015 0.253216239436 C 1.581643974233 0.537437981050 -0.694492405733 C -1.582102301912 -0.536510214153 -0.693543208727 C 2.959546620360 0.299710385371 -0.413437343178 C -2.960674530608 -0.300438352827 -0.414362234965 C 3.150169885005 -0.417151503571 0.741618908591 C -3.149339392288 0.416397162077 0.741043152923 H 1.216770133745 1.095602158126 -1.558019066617 H -1.216659251034 -1.094454452044 -1.556930529445 H 3.778639148391 0.655131322451 -1.040729797046 H -3.779688505515 -0.656184909542 -1.041647550566 H 4.091577911792 -0.726872084860 1.193966219327 H -4.090642068341 0.725869671549 1.193709047663 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000141579284 -0.001510317603 -0.001144741875 S 0.000081189618 0.001635597107 -0.000940780067 C 0.000093883374 0.003597164395 0.000993743550 C 0.000127174203 -0.003528950048 0.001098560371 C -0.000184193885 0.000307198281 -0.000386196328 C -0.000077991242 0.000057916489 0.000199948521 C -0.000474498879 -0.000207152744 0.000374002831 C -0.000278827954 -0.000116975432 -0.000221421627 C 0.000416573619 -0.000148452362 0.000137770229 C 0.000257087731 -0.000047427710 -0.000117674382 H -0.000033139821 0.000032090491 -0.000035457506 H -0.000033086238 0.000002824537 0.000013189356 H -0.000054983048 -0.000013996460 0.000040145182 H -0.000026094112 -0.000019299921 -0.000020540639 H 0.000026676686 -0.000037355414 0.000026508068 H 0.000018742854 -0.000002832542 -0.000028922268 *** Time spent in gradient calculation: 6.95 sec *** * Info * Energy : -1104.3807824098 a.u. * Info * Gradient : 1.499537e-03 a.u. (RMS) * Info * 3.733086e-03 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: 628.9880598688 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 241592 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380782877476 0.0000000000 0.00707881 0.00030576 0.00000000 2 -1104.380784937733 -0.0000020603 0.00128223 0.00005711 0.00346548 3 -1104.380784781506 0.0000001562 0.00180417 0.00007174 0.00146181 4 -1104.380785199974 -0.0000004185 0.00016945 0.00000480 0.00069394 5 -1104.380785200984 -0.0000000010 0.00015018 0.00000503 0.00014926 6 -1104.380785204080 -0.0000000031 0.00003296 0.00000156 0.00006898 7 -1104.380785204095 -0.0000000000 0.00003121 0.00000137 0.00002627 8 -1104.380785204231 -0.0000000001 0.00000440 0.00000016 0.00001403 9 -1104.380785204233 -0.0000000000 0.00000137 0.00000005 0.00000281 10 -1104.380785204234 -0.0000000000 0.00000056 0.00000002 0.00000082 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.44 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3807852042 a.u. Electronic Energy : -1733.3688450730 a.u. Nuclear Repulsion Energy : 628.9880598688 a.u. ------------------------------------ Gradient Norm : 0.0000005639 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: -0.34540 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.16) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.16) ( 2 S 2p0 : -0.21) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : -0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25939 a.u. ( 1 S 2p-1: 0.22) ( 1 S 3p-1: 0.31) ( 1 S 3p0 : 0.17) ( 2 S 2p-1: -0.22) ( 2 S 3p-1: -0.31) ( 2 S 3p0 : 0.17) ( 5 C 1p-1: -0.18) ( 6 C 1p-1: 0.18) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25668 a.u. ( 3 C 1p-1: -0.20) ( 3 C 1p0 : -0.18) ( 3 C 2p-1: -0.16) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.16) ( 7 C 1p-1: 0.15) ( 8 C 1p-1: 0.15) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.15) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25444 a.u. ( 1 S 2p-1: -0.21) ( 1 S 3p-1: -0.29) ( 1 S 3p0 : -0.20) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.29) ( 2 S 3p0 : 0.20) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22571 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.22) ( 9 C 2p-1: -0.19) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03673 a.u. ( 1 S 3p-1: -0.23) ( 1 S 3p0 : -0.26) ( 2 S 3p-1: -0.23) ( 2 S 3p0 : 0.26) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.26) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.26) ( 5 C 1p-1: -0.15) ( 5 C 2p-1: -0.18) ( 5 C 2p0 : -0.16) ( 6 C 1p-1: -0.15) ( 6 C 2p-1: -0.18) ( 6 C 2p0 : 0.16) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01281 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.36) ( 2 S 2p-1: 0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.19) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.24) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.24) ( 7 C 1p-1: -0.16) ( 7 C 2p-1: -0.24) ( 8 C 1p-1: 0.16) ( 8 C 2p-1: 0.24) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.25) ( 9 C 2p0 : 0.23) ( 10 C 1p-1: -0.21) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04006 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.71) ( 1 S 3p0 : 0.23) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.71) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.20) ( 3 C 3s : 0.38) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : 0.21) ( 4 C 2s : 0.20) ( 4 C 3s : 0.37) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.26) ( 4 C 2p0 : 0.21) ( 7 C 2p0 : 0.17) ( 8 C 2p0 : 0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.68) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.67) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.22) ( 12 H 2s : 0.22) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04772 a.u. ( 1 S 3p+1: -0.60) ( 2 S 3p+1: -0.60) ( 3 C 3s : -0.96) ( 3 C 2p0 : -0.27) ( 4 C 3s : 0.96) ( 4 C 2p0 : 0.28) ( 5 C 2p+1: -0.20) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p+1: -0.20) ( 6 C 2p-1: 0.22) ( 6 C 2p0 : -0.24) ( 7 C 2p-1: -0.20) ( 7 C 2p0 : -0.25) ( 8 C 2p-1: -0.20) ( 8 C 2p0 : 0.25) ( 9 C 2s : 0.16) ( 9 C 3s : 0.58) ( 9 C 2p0 : 0.22) ( 10 C 2s : -0.16) ( 10 C 3s : -0.59) ( 10 C 2p0 : -0.22) ( 15 H 2s : -0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05114 a.u. ( 1 S 3p+1: 0.20) ( 2 S 3p+1: -0.20) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.25) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : -0.25) ( 5 C 3s : -0.15) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.49) ( 6 C 3s : -0.15) ( 6 C 1p-1: -0.24) ( 6 C 2p-1: -0.49) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.36) ( 7 C 2p0 : -0.25) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.36) ( 8 C 2p0 : -0.25) ( 9 C 3s : -0.27) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.27) ( 10 C 2p-1: -0.32) ( 12 H 2s : -0.15) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Ground State Dipole Moment ---------------------------- X : 0.000060 a.u. 0.000153 Debye Y : -0.000037 a.u. -0.000094 Debye Z : -0.278835 a.u. -0.708727 Debye Total : 0.278835 a.u. 0.708727 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 1.648638768665 -0.822218122394 1.495294757920 S -1.648855244551 0.822118540007 1.495283154981 C 0.732309202064 0.003591165873 0.252982375243 C -0.732325619769 -0.003541837133 0.253007327991 C 1.582139888820 0.536147144960 -0.694235013737 C -1.582107116436 -0.536082794581 -0.694246436443 C 2.960460970586 0.299665936347 -0.414084133293 C -2.960445802065 -0.299638356313 -0.414131765778 C 3.149563924764 -0.416099845888 0.741916106960 C -3.149783736177 0.416062009163 0.741865642919 H 1.216999955184 1.093652397310 -1.558034065388 H -1.216919399504 -1.093540412276 -1.558054912809 H 3.779630859376 0.654923675387 -1.041426391402 H -3.779542104432 -0.654906214441 -1.041561327772 H 4.090827186194 -0.724935284114 1.195129156287 H -4.091099662326 0.724838498942 1.195014895004 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000033567148 -0.001673901263 -0.001094049215 S 0.000013396986 0.001648157010 -0.001127626558 C 0.000070261151 0.003650676377 0.001081580846 C -0.000043010957 -0.003654992466 0.001093928997 C -0.000034482010 0.000023610339 0.000033488484 C 0.000051985553 -0.000026832814 0.000034840556 C 0.000036429427 -0.000032687816 -0.000052986094 C -0.000008310253 0.000048536824 -0.000025779977 C -0.000032529635 0.000052676992 0.000013630184 C -0.000020206812 -0.000038965901 0.000028099773 H 0.000007810276 -0.000001551448 0.000002624692 H -0.000004570954 0.000001531603 0.000004300364 H 0.000003914966 -0.000001243160 -0.000006439349 H -0.000002056070 0.000003649517 -0.000002448402 H -0.000000827378 0.000007916011 0.000002329102 H -0.000004219460 -0.000006568078 0.000002430745 *** Time spent in gradient calculation: 6.53 sec *** * Info * Energy : -1104.3807852042 a.u. * Info * Gradient : 1.522143e-03 a.u. (RMS) * Info * 3.815429e-03 a.u. (Max) * Info * Time : 13.13 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: 628.9876855029 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 241594 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.380789623618 0.0000000000 0.00414660 0.00021839 0.00000000 2 -1104.380785589887 0.0000040337 0.00031249 0.00001241 0.00166195 3 -1104.380785587531 0.0000000024 0.00040858 0.00001368 0.00049868 4 -1104.380785609795 -0.0000000223 0.00012428 0.00000532 0.00024004 5 -1104.380785611520 -0.0000000017 0.00005997 0.00000277 0.00007763 6 -1104.380785611871 -0.0000000004 0.00003265 0.00000131 0.00003555 7 -1104.380785612010 -0.0000000001 0.00000850 0.00000029 0.00001721 8 -1104.380785612019 -0.0000000000 0.00000156 0.00000005 0.00000417 9 -1104.380785612020 -0.0000000000 0.00000063 0.00000002 0.00000092 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.90 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3807856120 a.u. Electronic Energy : -1733.3684711149 a.u. Nuclear Repulsion Energy : 628.9876855029 a.u. ------------------------------------ Gradient Norm : 0.0000006324 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: -0.34540 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.16) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.16) ( 2 S 2p0 : -0.21) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : -0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25938 a.u. ( 1 S 2p-1: 0.22) ( 1 S 3p-1: 0.31) ( 1 S 3p0 : 0.17) ( 2 S 2p-1: -0.22) ( 2 S 3p-1: -0.31) ( 2 S 3p0 : 0.17) ( 5 C 1p-1: -0.18) ( 6 C 1p-1: 0.18) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25673 a.u. ( 3 C 1p-1: -0.20) ( 3 C 1p0 : -0.18) ( 3 C 2p-1: -0.16) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.16) ( 7 C 1p-1: 0.15) ( 8 C 1p-1: 0.15) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.15) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25445 a.u. ( 1 S 2p-1: -0.21) ( 1 S 3p-1: -0.29) ( 1 S 3p0 : -0.20) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.29) ( 2 S 3p0 : 0.20) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22567 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.22) ( 9 C 2p-1: -0.19) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03674 a.u. ( 1 S 3p-1: -0.23) ( 1 S 3p0 : -0.26) ( 2 S 3p-1: -0.23) ( 2 S 3p0 : 0.26) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.26) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.26) ( 5 C 1p-1: -0.15) ( 5 C 2p-1: -0.18) ( 5 C 2p0 : -0.16) ( 6 C 1p-1: -0.15) ( 6 C 2p-1: -0.18) ( 6 C 2p0 : 0.16) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01281 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.36) ( 2 S 2p-1: 0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.19) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.24) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.24) ( 7 C 1p-1: -0.16) ( 7 C 2p-1: -0.24) ( 8 C 1p-1: 0.16) ( 8 C 2p-1: 0.24) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.25) ( 9 C 2p0 : 0.23) ( 10 C 1p-1: -0.21) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04005 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.71) ( 1 S 3p0 : 0.23) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.71) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.20) ( 3 C 3s : 0.37) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : 0.21) ( 4 C 2s : 0.20) ( 4 C 3s : 0.38) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.26) ( 4 C 2p0 : 0.21) ( 7 C 2p0 : 0.17) ( 8 C 2p0 : 0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.68) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.68) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.22) ( 12 H 2s : 0.22) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04774 a.u. ( 1 S 3p+1: -0.60) ( 2 S 3p+1: -0.60) ( 3 C 3s : -0.96) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.96) ( 4 C 2p0 : 0.27) ( 5 C 2p+1: -0.20) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p+1: -0.20) ( 6 C 2p-1: 0.22) ( 6 C 2p0 : -0.24) ( 7 C 2p-1: -0.20) ( 7 C 2p0 : -0.25) ( 8 C 2p-1: -0.20) ( 8 C 2p0 : 0.25) ( 9 C 2s : 0.16) ( 9 C 3s : 0.58) ( 9 C 2p0 : 0.22) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p0 : -0.22) ( 15 H 2s : -0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05112 a.u. ( 1 S 3p+1: 0.20) ( 2 S 3p+1: -0.20) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.25) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : -0.25) ( 5 C 3s : -0.15) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.49) ( 6 C 3s : -0.15) ( 6 C 1p-1: -0.24) ( 6 C 2p-1: -0.49) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.36) ( 7 C 2p0 : -0.25) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.36) ( 8 C 2p0 : -0.25) ( 9 C 3s : -0.27) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.27) ( 10 C 2p-1: -0.32) ( 11 H 2s : -0.15) ( 12 H 2s : -0.15) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Ground State Dipole Moment ---------------------------- X : -0.000031 a.u. -0.000079 Debye Y : 0.000056 a.u. 0.000142 Debye Z : -0.279107 a.u. -0.709418 Debye Total : 0.279107 a.u. 0.709418 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 1.649009147782 -0.821635418278 1.496086566160 S -1.649003206470 0.821585705197 1.496014669282 C 0.732207397226 0.003720914656 0.253778497050 C -0.732370044160 -0.003884593513 0.253655073223 C 1.581776683954 0.535762997294 -0.693993517347 C -1.581882447844 -0.535842604275 -0.694230417170 C 2.960178752336 0.299657302071 -0.413974425876 C -2.960233962719 -0.299584972903 -0.414117894897 C 3.149715401422 -0.416249435463 0.741862457223 C -3.149700314129 0.416296272705 0.741751843234 H 1.216375093206 1.092882807779 -1.557937115097 H -1.216517211937 -1.092957986319 -1.558196672614 H 3.779149299734 0.654875336875 -1.041593565759 H -3.779256276973 -0.654695264514 -1.041728889748 H 4.091122598698 -0.725157490870 1.194723193084 H -4.091082176225 0.725260899624 1.194624918824 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000011053312 -0.001630978557 -0.001087607457 S 0.000020978775 0.001655811663 -0.001059133798 C 0.000006957854 0.003701459557 0.001124814059 C -0.000058600974 -0.003701630707 0.001101506244 C -0.000035007604 -0.000025088100 -0.000014662848 C 0.000031513761 0.000002840083 -0.000059788729 C 0.000016712912 0.000028572217 0.000008065626 C 0.000002215686 -0.000025455222 0.000016509993 C 0.000000490864 -0.000015801535 -0.000013975327 C 0.000018379187 0.000012151685 -0.000013799291 H 0.000004192493 -0.000001215290 -0.000001004169 H -0.000003544313 -0.000001337326 -0.000006733246 H 0.000001753464 0.000004488411 0.000001952449 H 0.000001769634 -0.000004990864 0.000001114327 H 0.000000538030 -0.000004420132 -0.000006541959 H 0.000002683500 0.000005586946 -0.000002542298 *** Time spent in gradient calculation: 6.51 sec *** * Info * Energy : -1104.3807856120 a.u. * Info * Gradient : 1.533012e-03 a.u. (RMS) * Info * 3.868599e-03 a.u. (Max) * Info * Time : 12.56 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: 628.9876855029 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 241594 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380785612020 0.0000000000 0.00000063 0.00000002 0.00000000 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 1 iterations. Time: 0.68 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3807856120 a.u. Electronic Energy : -1733.3684711149 a.u. Nuclear Repulsion Energy : 628.9876855029 a.u. ------------------------------------ Gradient Norm : 0.0000006324 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: -0.34540 a.u. ( 1 S 4s : 0.18) ( 1 S 2p-1: -0.16) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : -0.18) ( 2 S 2p-1: -0.16) ( 2 S 2p0 : -0.21) ( 2 S 3p-1: -0.18) ( 2 S 3p0 : -0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25938 a.u. ( 1 S 2p-1: 0.22) ( 1 S 3p-1: 0.31) ( 1 S 3p0 : 0.17) ( 2 S 2p-1: -0.22) ( 2 S 3p-1: -0.31) ( 2 S 3p0 : 0.17) ( 5 C 1p-1: -0.18) ( 6 C 1p-1: 0.18) ( 7 C 1p-1: -0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25673 a.u. ( 3 C 1p-1: -0.20) ( 3 C 1p0 : -0.18) ( 3 C 2p-1: -0.16) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.16) ( 7 C 1p-1: 0.15) ( 8 C 1p-1: 0.15) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.15) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25445 a.u. ( 1 S 2p-1: -0.21) ( 1 S 3p-1: -0.29) ( 1 S 3p0 : -0.20) ( 2 S 2p-1: -0.21) ( 2 S 3p-1: -0.29) ( 2 S 3p0 : 0.20) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22567 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 9 C 1p-1: -0.22) ( 9 C 2p-1: -0.19) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03674 a.u. ( 1 S 3p-1: -0.23) ( 1 S 3p0 : -0.26) ( 2 S 3p-1: -0.23) ( 2 S 3p0 : 0.26) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.26) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.26) ( 5 C 1p-1: -0.15) ( 5 C 2p-1: -0.18) ( 5 C 2p0 : -0.16) ( 6 C 1p-1: -0.15) ( 6 C 2p-1: -0.18) ( 6 C 2p0 : 0.16) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01281 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.36) ( 2 S 2p-1: 0.15) ( 2 S 3p-1: 0.36) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.19) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.24) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.19) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.24) ( 7 C 1p-1: -0.16) ( 7 C 2p-1: -0.24) ( 8 C 1p-1: 0.16) ( 8 C 2p-1: 0.24) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.25) ( 9 C 2p0 : 0.23) ( 10 C 1p-1: -0.21) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04005 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.71) ( 1 S 3p0 : 0.23) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.71) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.20) ( 3 C 3s : 0.37) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : 0.21) ( 4 C 2s : 0.20) ( 4 C 3s : 0.38) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.26) ( 4 C 2p0 : 0.21) ( 7 C 2p0 : 0.17) ( 8 C 2p0 : 0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.68) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.68) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.22) ( 12 H 2s : 0.22) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04774 a.u. ( 1 S 3p+1: -0.60) ( 2 S 3p+1: -0.60) ( 3 C 3s : -0.96) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.96) ( 4 C 2p0 : 0.27) ( 5 C 2p+1: -0.20) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p+1: -0.20) ( 6 C 2p-1: 0.22) ( 6 C 2p0 : -0.24) ( 7 C 2p-1: -0.20) ( 7 C 2p0 : -0.25) ( 8 C 2p-1: -0.20) ( 8 C 2p0 : 0.25) ( 9 C 2s : 0.16) ( 9 C 3s : 0.58) ( 9 C 2p0 : 0.22) ( 10 C 2s : -0.16) ( 10 C 3s : -0.58) ( 10 C 2p0 : -0.22) ( 15 H 2s : -0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05112 a.u. ( 1 S 3p+1: 0.20) ( 2 S 3p+1: -0.20) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.25) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : -0.25) ( 5 C 3s : -0.15) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.49) ( 6 C 3s : -0.15) ( 6 C 1p-1: -0.24) ( 6 C 2p-1: -0.49) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.36) ( 7 C 2p0 : -0.25) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.36) ( 8 C 2p0 : -0.25) ( 9 C 3s : -0.27) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.27) ( 10 C 2p-1: -0.32) ( 11 H 2s : -0.15) ( 12 H 2s : -0.15) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Ground State Dipole Moment ---------------------------- X : -0.000031 a.u. -0.000079 Debye Y : 0.000056 a.u. 0.000142 Debye Z : -0.279107 a.u. -0.709418 Debye Total : 0.279107 a.u. 0.709418 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 1.649009147782 -0.821635418278 1.496086566160 S -1.649003206470 0.821585705197 1.496014669282 C 0.732207397226 0.003720914656 0.253778497050 C -0.732370044160 -0.003884593513 0.253655073223 C 1.581776683954 0.535762997294 -0.693993517347 C -1.581882447844 -0.535842604275 -0.694230417170 C 2.960178752336 0.299657302071 -0.413974425876 C -2.960233962719 -0.299584972903 -0.414117894897 C 3.149715401422 -0.416249435463 0.741862457223 C -3.149700314129 0.416296272705 0.741751843234 H 1.216375093206 1.092882807779 -1.557937115097 H -1.216517211937 -1.092957986319 -1.558196672614 H 3.779149299734 0.654875336875 -1.041593565759 H -3.779256276973 -0.654695264514 -1.041728889748 H 4.091122598698 -0.725157490870 1.194723193084 H -4.091082176225 0.725260899624 1.194624918824 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000011053266 -0.001630978557 -0.001087607509 S 0.000020978775 0.001655811665 -0.001059133798 C 0.000006957854 0.003701459557 0.001124814059 C -0.000058600974 -0.003701630707 0.001101506244 C -0.000035007604 -0.000025088100 -0.000014662848 C 0.000031513761 0.000002840083 -0.000059788729 C 0.000016712914 0.000028572217 0.000008065626 C 0.000002215686 -0.000025455222 0.000016509993 C 0.000000490862 -0.000015801535 -0.000013975327 C 0.000018379187 0.000012151685 -0.000013799291 H 0.000004192493 -0.000001215290 -0.000001004169 H -0.000003544313 -0.000001337326 -0.000006733246 H 0.000001753464 0.000004488411 0.000001952449 H 0.000001769634 -0.000004990864 0.000001114327 H 0.000000538030 -0.000004420132 -0.000006541959 H 0.000002683500 0.000005586946 -0.000002542298 *** Time spent in gradient calculation: 6.75 sec *** * Info * Energy : -1104.3807856120 a.u. * Info * Gradient : 1.533012e-03 a.u. (RMS) * Info * 3.868599e-03 a.u. (Max) * Info * Time : 7.57 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: 629.6368675445 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 241513 points generated in 0.11 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.370790467569 0.0000000000 0.41185480 0.02624521 0.00000000 2 -1104.381251352886 -0.0104608853 0.03250922 0.00131885 0.13781146 3 -1104.381268551564 -0.0000171987 0.03972012 0.00192223 0.05274767 4 -1104.381452350363 -0.0001837988 0.01747241 0.00082188 0.02462912 5 -1104.381490800720 -0.0000384504 0.00504448 0.00019081 0.00972887 6 -1104.381493545832 -0.0000027451 0.00244115 0.00009065 0.00278314 7 -1104.381494346064 -0.0000008002 0.00048825 0.00001619 0.00123574 8 -1104.381494379094 -0.0000000330 0.00005179 0.00000165 0.00027468 9 -1104.381494379427 -0.0000000003 0.00002611 0.00000089 0.00004341 10 -1104.381494379496 -0.0000000001 0.00001290 0.00000038 0.00001554 11 -1104.381494379520 -0.0000000000 0.00000281 0.00000008 0.00000676 12 -1104.381494379523 -0.0000000000 0.00000097 0.00000003 0.00000163 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.79 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3814943795 a.u. Electronic Energy : -1734.0183619240 a.u. Nuclear Repulsion Energy : 629.6368675445 a.u. ------------------------------------ Gradient Norm : 0.0000009652 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: -0.34472 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.22) ( 1 S 3p-1: -0.17) ( 1 S 3p0 : 0.24) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.22) ( 2 S 3p-1: -0.17) ( 2 S 3p0 : -0.24) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26090 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: 0.22) ( 9 C 2p-1: 0.16) ( 10 C 1p-1: 0.22) ( 10 C 2p-1: 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25901 a.u. ( 1 S 2p-1: -0.23) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: 0.23) ( 2 S 3p-1: 0.32) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: -0.19) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: -0.17) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25519 a.u. ( 1 S 2p-1: -0.22) ( 1 S 3p-1: -0.30) ( 1 S 3p0 : -0.17) ( 2 S 2p-1: -0.22) ( 2 S 3p-1: -0.30) ( 2 S 3p0 : 0.17) ( 5 C 1p-1: 0.17) ( 6 C 1p-1: 0.17) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22258 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.18) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.18) ( 5 C 1p-1: 0.15) ( 6 C 1p-1: -0.15) ( 9 C 1p-1: -0.23) ( 9 C 2p-1: -0.19) ( 10 C 1p-1: 0.23) ( 10 C 2p-1: 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03894 a.u. ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.24) ( 2 S 3p-1: -0.24) ( 2 S 3p0 : 0.24) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.26) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.26) ( 5 C 1p-1: -0.17) ( 5 C 2p-1: -0.20) ( 6 C 1p-1: -0.17) ( 6 C 2p-1: -0.20) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.28) ( 10 C 1p-1: 0.23) ( 10 C 2p-1: 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00996 a.u. ( 1 S 3p+1: 0.16) ( 1 S 3p-1: -0.36) ( 2 S 3p+1: -0.16) ( 2 S 3p-1: 0.36) ( 3 C 3s : 0.16) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.18) ( 3 C 2p-1: 0.23) ( 3 C 2p0 : 0.24) ( 4 C 3s : 0.16) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.24) ( 7 C 1p-1: -0.17) ( 7 C 2p-1: -0.26) ( 8 C 1p-1: 0.17) ( 8 C 2p-1: 0.26) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.27) ( 9 C 2p0 : 0.21) ( 10 C 1p-1: -0.22) ( 10 C 2p-1: -0.27) ( 10 C 2p0 : 0.21) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03741 a.u. ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.72) ( 1 S 3p0 : 0.23) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.72) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.20) ( 3 C 3s : 0.41) ( 3 C 2p+1: 0.19) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.20) ( 4 C 3s : 0.41) ( 4 C 2p+1: -0.19) ( 4 C 2p-1: 0.28) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.18) ( 9 C 3s : -0.68) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.18) ( 10 C 3s : -0.68) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.21) ( 12 H 2s : 0.21) ( 15 H 2s : 0.27) ( 16 H 2s : 0.27) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04857 a.u. ( 1 S 3p+1: -0.32) ( 2 S 3p+1: -0.32) ( 3 C 3s : -0.68) ( 3 C 2p-1: -0.16) ( 3 C 2p0 : -0.15) ( 4 C 3s : 0.68) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.15) ( 5 C 1p-1: 0.20) ( 5 C 1p0 : 0.16) ( 5 C 2p+1: -0.16) ( 5 C 2p-1: 0.31) ( 5 C 2p0 : 0.32) ( 6 C 1p-1: 0.20) ( 6 C 1p0 : -0.16) ( 6 C 2p+1: -0.16) ( 6 C 2p-1: 0.31) ( 6 C 2p0 : -0.32) ( 7 C 1p-1: -0.23) ( 7 C 2p-1: -0.37) ( 7 C 2p0 : -0.27) ( 8 C 1p-1: -0.23) ( 8 C 2p-1: -0.37) ( 8 C 2p0 : 0.27) ( 9 C 3s : 0.31) ( 9 C 2p-1: 0.21) ( 9 C 2p0 : 0.24) ( 10 C 3s : -0.31) ( 10 C 2p-1: 0.21) ( 10 C 2p0 : -0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05305 a.u. ( 1 S 4s : 0.16) ( 2 S 4s : 0.16) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.21) ( 4 C 2p-1: 0.22) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.36) ( 7 C 2p0 : -0.26) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.35) ( 8 C 2p0 : -0.26) ( 9 C 3s : -0.17) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.16) ( 10 C 2p-1: -0.32) ( 11 H 2s : -0.22) ( 12 H 2s : -0.22) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : 0.000037 a.u. 0.000095 Debye Y : -0.000059 a.u. -0.000149 Debye Z : -0.265240 a.u. -0.674172 Debye Total : 0.265240 a.u. 0.674172 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 1.637456910431 -0.743831370080 1.535963297190 S -1.637719866307 0.743794866581 1.536006423899 C 0.732248471681 -0.010662111203 0.229014200796 C -0.732184356274 0.010881027591 0.229149502503 C 1.591800074701 0.489097596529 -0.727303296152 C -1.591763303486 -0.488919775269 -0.727101598568 C 2.967441168136 0.272698951566 -0.419220482859 C -2.967512325689 -0.272764873348 -0.419293728408 C 3.145507706970 -0.379723058220 0.775384486456 C -3.145717139635 0.379610191421 0.775308752328 H 1.235233256029 1.007480263572 -1.618620029788 H -1.235072234368 -1.007245098649 -1.618394955231 H 3.792847471132 0.601428811787 -1.052809649912 H -3.792799436357 -0.601591864098 -1.052991464675 H 4.082529338797 -0.657033546091 1.256888149837 H -4.082803615421 0.656815672003 1.256747768905 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000439400294 0.000129131968 -0.000100986072 S -0.000449605223 -0.000160207203 -0.000139386555 C 0.001219531939 -0.001278841391 -0.000994741208 C -0.001140805291 0.001281264807 -0.000956901398 C -0.000126044595 0.001551356395 0.001211302920 C 0.000126836019 -0.001515458933 0.001290868330 C 0.000078107656 -0.000111382268 -0.000117253265 C -0.000121747507 0.000100586623 -0.000141740015 C -0.000261096436 -0.000893290870 -0.000171454168 C 0.000248137387 0.000895105101 -0.000177142603 H -0.000037506150 0.000110673125 0.000057844412 H 0.000035267220 -0.000106683390 0.000067432268 H 0.000007764320 0.000148769463 0.000071052572 H -0.000014486230 -0.000148782195 0.000071086299 H 0.000058547248 0.000082745158 0.000011283520 H -0.000062280919 -0.000084972624 0.000004267153 *** Time spent in gradient calculation: 6.66 sec *** * Info * Energy : -1104.3814943795 a.u. * Info * Gradient : 1.069005e-03 a.u. (RMS) * Info * 2.027857e-03 a.u. (Max) * Info * Time : 14.61 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: 630.3113521585 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 241390 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.375188700505 0.0000000000 0.32539531 0.01967674 0.00000000 2 -1104.381794095028 -0.0066053945 0.02573619 0.00128824 0.10729432 3 -1104.381887388088 -0.0000932931 0.02137765 0.00092154 0.04129039 4 -1104.381928788871 -0.0000414008 0.01298184 0.00058617 0.01632313 5 -1104.381950103736 -0.0000213149 0.00449884 0.00021459 0.00755700 6 -1104.381952177657 -0.0000020739 0.00233427 0.00008979 0.00254366 7 -1104.381952922218 -0.0000007446 0.00049310 0.00002269 0.00125777 8 -1104.381952956695 -0.0000000345 0.00017470 0.00000744 0.00036793 9 -1104.381952960661 -0.0000000040 0.00005447 0.00000219 0.00009182 10 -1104.381952961050 -0.0000000004 0.00000824 0.00000037 0.00002532 11 -1104.381952961058 -0.0000000000 0.00000338 0.00000014 0.00000469 12 -1104.381952961060 -0.0000000000 0.00000052 0.00000002 0.00000141 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.74 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3819529611 a.u. Electronic Energy : -1734.6933051196 a.u. Nuclear Repulsion Energy : 630.3113521585 a.u. ------------------------------------ Gradient Norm : 0.0000005153 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: -0.34443 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.23) ( 1 S 3p-1: -0.16) ( 1 S 3p0 : 0.25) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.23) ( 2 S 3p-1: -0.16) ( 2 S 3p0 : -0.25) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26383 a.u. ( 3 C 1p-1: -0.22) ( 3 C 1p0 : -0.16) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.22) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.17) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.23) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25880 a.u. ( 1 S 2p-1: -0.23) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: 0.23) ( 2 S 3p-1: 0.32) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: -0.19) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25575 a.u. ( 1 S 2p-1: -0.23) ( 1 S 3p-1: -0.31) ( 1 S 3p0 : -0.16) ( 2 S 2p-1: -0.23) ( 2 S 3p-1: -0.31) ( 2 S 3p0 : 0.16) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: 0.18) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: 0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22029 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.16) ( 6 C 1p-1: -0.16) ( 9 C 1p-1: -0.24) ( 9 C 2p-1: -0.20) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.20) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04090 a.u. ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.22) ( 2 S 3p-1: -0.26) ( 2 S 3p0 : 0.22) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.26) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.26) ( 5 C 1p-1: -0.18) ( 5 C 2p-1: -0.21) ( 6 C 1p-1: -0.18) ( 6 C 2p-1: -0.21) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.23) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00728 a.u. ( 1 S 3p+1: 0.19) ( 1 S 3p-1: -0.36) ( 2 S 3p+1: -0.19) ( 2 S 3p-1: 0.36) ( 3 C 3s : 0.19) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.18) ( 3 C 2p-1: 0.23) ( 3 C 2p0 : 0.23) ( 4 C 3s : 0.19) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.23) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.27) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.27) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.29) ( 9 C 2p0 : 0.19) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.29) ( 10 C 2p0 : 0.19) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03499 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.70) ( 1 S 3p0 : 0.25) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.70) ( 2 S 3p0 : 0.25) ( 3 C 2s : 0.19) ( 3 C 3s : 0.40) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : 0.19) ( 4 C 2s : 0.19) ( 4 C 3s : 0.40) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.26) ( 4 C 2p0 : 0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.66) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.66) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.21) ( 12 H 2s : 0.21) ( 15 H 2s : 0.26) ( 16 H 2s : 0.26) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04669 a.u. ( 1 S 3p+1: -0.31) ( 2 S 3p+1: -0.31) ( 3 C 3s : -0.67) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.67) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.20) ( 5 C 2p+1: -0.16) ( 5 C 2p-1: 0.32) ( 5 C 2p0 : 0.31) ( 6 C 1p-1: 0.20) ( 6 C 2p+1: -0.16) ( 6 C 2p-1: 0.32) ( 6 C 2p0 : -0.31) ( 7 C 1p-1: -0.24) ( 7 C 2p-1: -0.39) ( 7 C 2p0 : -0.26) ( 8 C 1p-1: -0.24) ( 8 C 2p-1: -0.39) ( 8 C 2p0 : 0.26) ( 9 C 3s : 0.30) ( 9 C 2p-1: 0.23) ( 9 C 2p0 : 0.22) ( 10 C 3s : -0.30) ( 10 C 2p-1: 0.23) ( 10 C 2p0 : -0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05500 a.u. ( 1 S 3s : 0.16) ( 1 S 4s : 0.17) ( 2 S 3s : 0.16) ( 2 S 4s : 0.17) ( 3 C 3s : 0.24) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.24) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.52) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.52) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.35) ( 7 C 2p0 : -0.24) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.35) ( 8 C 2p0 : -0.24) ( 9 C 3s : -0.20) ( 9 C 2p-1: 0.30) ( 10 C 3s : -0.20) ( 10 C 2p-1: -0.30) ( 11 H 2s : -0.25) ( 12 H 2s : -0.25) ( 13 H 2s : -0.16) ( 14 H 2s : -0.16) ( 15 H 2s : 0.18) ( 16 H 2s : 0.18) Ground State Dipole Moment ---------------------------- X : 0.000033 a.u. 0.000084 Debye Y : 0.000008 a.u. 0.000020 Debye Z : -0.266704 a.u. -0.677895 Debye Total : 0.266704 a.u. 0.677895 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 1.628166129571 -0.692067768395 1.563103834985 S -1.628247533887 0.692016520744 1.563005007597 C 0.731068987853 -0.015796958835 0.220791978339 C -0.731213098521 0.015691565731 0.220660934997 C 1.594879041547 0.441053730292 -0.753489825103 C -1.594914722442 -0.441130354341 -0.753733435729 C 2.968867853262 0.248900615701 -0.423141446343 C -2.968832234657 -0.248822292087 -0.423192435575 C 3.140668014391 -0.341403711080 0.804198135665 C -3.140777963514 0.341455143467 0.804142270758 H 1.242903584377 0.915495411768 -1.670699081230 H -1.242974920039 -0.915575382411 -1.670960042079 H 3.797812954243 0.550739468800 -1.065407957061 H -3.797795120225 -0.550596012160 -1.065460369277 H 4.075038519036 -0.589418050473 1.306280342883 H -4.075158677112 0.589492177077 1.306198263521 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000144147729 -0.001109340259 -0.000353571636 S -0.000153888800 0.001113189874 -0.000351314487 C 0.001413244559 -0.001711145879 -0.000563730737 C -0.001461205421 0.001708162420 -0.000590066020 C -0.000313717540 0.001496471318 0.000757069370 C 0.000329819009 -0.001531163940 0.000682960998 C 0.000123807532 -0.000179439304 -0.000021239697 C -0.000054862327 0.000202096007 0.000029048755 C -0.000434280176 0.000180901819 0.000219591304 C 0.000394948619 -0.000171112642 0.000241311016 H -0.000072924838 -0.000135914037 -0.000079401825 H 0.000078244826 0.000132354219 -0.000086964142 H -0.000018922218 -0.000020969050 -0.000022544636 H 0.000027074349 0.000022912050 -0.000018489040 H 0.000038842055 0.000174755789 0.000069464857 H -0.000040330649 -0.000171759837 0.000076458367 *** Time spent in gradient calculation: 6.73 sec *** * Info * Energy : -1104.3819529611 a.u. * Info * Gradient : 1.117513e-03 a.u. (RMS) * Info * 2.324031e-03 a.u. (Max) * Info * Time : 14.62 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: 630.5357908757 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 241340 points generated in 0.17 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.377791483474 0.0000000000 0.28454087 0.01723505 0.00000000 2 -1104.382238774030 -0.0044472906 0.02143227 0.00106070 0.09928674 3 -1104.382320593445 -0.0000818194 0.01536022 0.00058368 0.03482727 4 -1104.382335757490 -0.0000151640 0.01095900 0.00051444 0.01318157 5 -1104.382351099166 -0.0000153417 0.00298456 0.00016506 0.00571769 6 -1104.382352213187 -0.0000011140 0.00123700 0.00005252 0.00191019 7 -1104.382352406614 -0.0000001934 0.00043936 0.00002165 0.00076475 8 -1104.382352436413 -0.0000000298 0.00007511 0.00000299 0.00027333 9 -1104.382352437024 -0.0000000006 0.00004119 0.00000138 0.00004622 10 -1104.382352437241 -0.0000000002 0.00000675 0.00000027 0.00001682 11 -1104.382352437247 -0.0000000000 0.00000112 0.00000004 0.00000354 12 -1104.382352437247 0.0000000000 0.00000079 0.00000003 0.00000087 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.97 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3823524372 a.u. Electronic Energy : -1734.9181433130 a.u. Nuclear Repulsion Energy : 630.5357908757 a.u. ------------------------------------ Gradient Norm : 0.0000007878 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: -0.34377 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p-1: -0.15) ( 1 S 3p0 : 0.26) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.23) ( 2 S 3p-1: -0.15) ( 2 S 3p0 : -0.26) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26667 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.23) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25830 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.33) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25647 a.u. ( 1 S 2p-1: -0.23) ( 1 S 3p-1: -0.31) ( 1 S 3p0 : -0.15) ( 2 S 2p-1: -0.23) ( 2 S 3p-1: -0.31) ( 2 S 3p0 : 0.15) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.18) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21841 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.17) ( 6 C 1p-1: -0.17) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.20) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.20) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04267 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 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.18) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.18) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00516 a.u. ( 1 S 3p+1: 0.20) ( 1 S 3p-1: -0.36) ( 2 S 3p+1: -0.20) ( 2 S 3p-1: 0.36) ( 3 C 3s : 0.21) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.17) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.22) ( 4 C 3s : 0.21) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.22) ( 7 C 1p-1: -0.19) ( 7 C 2p-1: -0.28) ( 8 C 1p-1: 0.19) ( 8 C 2p-1: 0.28) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.30) ( 9 C 2p0 : 0.18) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.30) ( 10 C 2p0 : 0.18) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03304 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.70) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.70) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.19) ( 3 C 3s : 0.41) ( 3 C 2p+1: 0.19) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.19) ( 4 C 2s : 0.19) ( 4 C 3s : 0.41) ( 4 C 2p+1: -0.19) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.21) ( 12 H 2s : 0.21) ( 15 H 2s : 0.25) ( 16 H 2s : 0.25) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04512 a.u. ( 1 S 3p+1: -0.28) ( 2 S 3p+1: -0.28) ( 3 C 3s : -0.63) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.63) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.34) ( 5 C 2p0 : 0.29) ( 6 C 1p-1: 0.21) ( 6 C 2p-1: 0.34) ( 6 C 2p0 : -0.29) ( 7 C 1p-1: -0.26) ( 7 C 2p-1: -0.41) ( 7 C 2p0 : -0.24) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.41) ( 8 C 2p0 : 0.24) ( 9 C 3s : 0.25) ( 9 C 2p-1: 0.25) ( 9 C 2p0 : 0.21) ( 10 C 3s : -0.25) ( 10 C 2p-1: 0.25) ( 10 C 2p0 : -0.21) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05666 a.u. ( 1 S 3s : 0.18) ( 1 S 4s : 0.19) ( 2 S 3s : 0.18) ( 2 S 4s : 0.19) ( 2 S 3p+1: -0.15) ( 3 C 3s : 0.25) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.25) ( 4 C 2p-1: 0.26) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.52) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.52) ( 7 C 1p-1: -0.19) ( 7 C 2p-1: -0.34) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.19) ( 8 C 2p-1: 0.34) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.21) ( 9 C 2p-1: 0.29) ( 10 C 3s : -0.21) ( 10 C 2p-1: -0.29) ( 11 H 2s : -0.32) ( 12 H 2s : -0.32) ( 13 H 2s : -0.20) ( 14 H 2s : -0.20) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Ground State Dipole Moment ---------------------------- X : -0.000114 a.u. -0.000289 Debye Y : 0.000010 a.u. 0.000025 Debye Z : -0.281622 a.u. -0.715811 Debye Total : 0.281622 a.u. 0.715811 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 1.636059944310 -0.636091377615 1.596219520740 S -1.636145858530 0.636166464930 1.596287721763 C 0.729824014777 -0.007281350407 0.237570841259 C -0.729810999827 0.007497152517 0.237686816370 C 1.588468208154 0.402599612195 -0.762732793389 C -1.588585337186 -0.402398390948 -0.762509887612 C 2.964571209342 0.227843880731 -0.432400351871 C -2.964852106958 -0.227968955909 -0.432676301144 C 3.144976993327 -0.312318457034 0.816495606544 C -3.144896970465 0.312159999955 0.816286388504 H 1.231386617344 0.834947545171 -1.698505702909 H -1.231356615729 -0.834681739474 -1.698247157824 H 3.789125514539 0.500587305425 -1.093074124140 H -3.789358969241 -0.500788771307 -1.093392958270 H 4.082145332682 -0.545218040144 1.320423034681 H -4.082059386981 0.544978769588 1.320249473552 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000238998587 -0.001526754211 -0.000906208335 S 0.000281463581 0.001541260209 -0.000872204433 C 0.000151932913 0.000488544347 0.000205999036 C -0.000086909122 -0.000478373843 0.000237892573 C -0.000152581813 0.000402975966 0.000494408964 C 0.000100413734 -0.000340184953 0.000642582491 C 0.000283286559 0.000322693351 0.000210203410 C -0.000447030672 -0.000374515370 0.000077997319 C 0.000073067484 0.000606212815 0.000198603690 C 0.000059083209 -0.000636494870 0.000138313952 H -0.000069395499 -0.000323516867 -0.000088777889 H 0.000055399415 0.000330184307 -0.000075380393 H 0.000019349973 -0.000154222748 -0.000040566457 H -0.000037443922 0.000148948937 -0.000053305286 H 0.000040821018 -0.000075168789 -0.000081873776 H -0.000032448191 0.000068410152 -0.000095950823 *** Time spent in gradient calculation: 6.61 sec *** * Info * Energy : -1104.3823524372 a.u. * Info * Gradient : 7.794979e-04 a.u. (RMS) * Info * 1.793166e-03 a.u. (Max) * Info * Time : 14.81 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: 630.8538667434 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 241357 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380402681079 0.0000000000 0.23968868 0.01428487 0.00000000 2 -1104.382468380169 -0.0020656991 0.01677556 0.00080549 0.08507032 3 -1104.382519204810 -0.0000508246 0.01219370 0.00053668 0.02798318 4 -1104.382533466330 -0.0000142615 0.00696784 0.00032040 0.01118180 5 -1104.382539467987 -0.0000060017 0.00277617 0.00015947 0.00420838 6 -1104.382540299952 -0.0000008320 0.00153543 0.00007385 0.00168455 7 -1104.382540596052 -0.0000002961 0.00036744 0.00001704 0.00068396 8 -1104.382540612624 -0.0000000166 0.00010288 0.00000445 0.00018718 9 -1104.382540614032 -0.0000000014 0.00003381 0.00000136 0.00006712 10 -1104.382540614201 -0.0000000002 0.00000618 0.00000017 0.00002245 11 -1104.382540614205 -0.0000000000 0.00000400 0.00000014 0.00000452 12 -1104.382540614207 -0.0000000000 0.00000039 0.00000001 0.00000189 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.73 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3825406142 a.u. Electronic Energy : -1735.2364073576 a.u. Nuclear Repulsion Energy : 630.8538667434 a.u. ------------------------------------ Gradient Norm : 0.0000003916 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: -0.34355 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.26) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26852 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.15) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25791 a.u. ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.34) ( 2 S 2p-1: 0.23) ( 2 S 3p-1: 0.32) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.19) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25719 a.u. ( 1 S 2p-1: -0.22) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.24) ( 2 S 3p-1: -0.33) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: 0.20) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: 0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21689 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04413 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00354 a.u. ( 1 S 3p+1: 0.22) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.22) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.22) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.17) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.22) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.22) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.29) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.29) ( 9 C 3s : -0.16) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.17) ( 10 C 3s : -0.16) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03104 a.u. ( 1 S 3p+1: 0.70) ( 1 S 3p0 : 0.24) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.18) ( 3 C 3s : 0.42) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.42) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.21) ( 12 H 2s : 0.21) ( 15 H 2s : 0.25) ( 16 H 2s : 0.25) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04418 a.u. ( 1 S 3p+1: -0.25) ( 2 S 3p+1: -0.25) ( 3 C 3s : -0.59) ( 3 C 2p-1: -0.15) ( 4 C 3s : 0.59) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.35) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.21) ( 6 C 2p-1: 0.35) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.43) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.43) ( 8 C 2p0 : 0.22) ( 9 C 3s : 0.20) ( 9 C 2p-1: 0.27) ( 9 C 2p0 : 0.19) ( 10 C 3s : -0.20) ( 10 C 2p-1: 0.27) ( 10 C 2p0 : -0.19) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05807 a.u. ( 1 S 3s : 0.18) ( 1 S 4s : 0.21) ( 1 S 3p0 : -0.17) ( 2 S 3s : 0.18) ( 2 S 4s : 0.21) ( 2 S 3p0 : -0.17) ( 3 C 3s : 0.23) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.23) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.52) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.52) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.33) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.33) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.20) ( 9 C 2p-1: 0.28) ( 10 C 3s : -0.20) ( 10 C 2p-1: -0.28) ( 11 H 2s : -0.39) ( 12 H 2s : -0.39) ( 13 H 2s : -0.23) ( 14 H 2s : -0.22) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : 0.000711 a.u. 0.001806 Debye Y : -0.000053 a.u. -0.000134 Debye Z : -0.291688 a.u. -0.741396 Debye Total : 0.291689 a.u. 0.741398 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 1.642748626320 -0.584825909291 1.625531216863 S -1.643075607129 0.584364743270 1.624841211594 C 0.728398156864 0.006247435947 0.254948781115 C -0.729000084715 -0.007295991264 0.254058694016 C 1.579226400921 0.379240092109 -0.767408492302 C -1.578793866444 -0.380151176668 -0.769156287793 C 2.956224392813 0.207163470009 -0.442097919036 C -2.954931791176 -0.206474374126 -0.441141275666 C 3.145721158414 -0.293301518423 0.821993243362 C -3.146794866239 0.294008488419 0.822587453036 H 1.217095897349 0.784075211558 -1.713549214486 H -1.217273983716 -0.785180419486 -1.715502359874 H 3.776338430313 0.456256088413 -1.117454545149 H -3.775165344686 -0.455134163465 -1.116426788414 H 4.085891475453 -0.512925779432 1.326102984284 H -4.087121317075 0.513966491696 1.326332311281 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000398080414 -0.001628065150 -0.000273957984 S 0.000160505694 0.001564335371 -0.000462447655 C -0.000095138647 0.003219406244 0.000816513040 C -0.000300362332 -0.003274211074 0.000615062839 C 0.000055883927 0.000343127102 -0.000651967681 C 0.000241448860 -0.000682166677 -0.001524599222 C -0.000340177689 -0.000151010957 0.000239884617 C 0.001284926579 0.000421347023 0.001017616063 C -0.000012093033 0.000559650446 0.000095214348 C -0.000736157048 -0.000401194729 0.000438575827 H -0.000024985670 -0.000072151434 -0.000121004101 H 0.000105581700 0.000037167517 -0.000201249741 H -0.000064353008 -0.000107917689 -0.000042416217 H 0.000169867044 0.000135100403 0.000032365134 H -0.000055487509 -0.000203952716 -0.000032694446 H 0.000008553169 0.000240564805 0.000049531987 *** Time spent in gradient calculation: 6.68 sec *** * Info * Energy : -1104.3825406142 a.u. * Info * Gradient : 1.494100e-03 a.u. (RMS) * Info * 3.344993e-03 a.u. (Max) * Info * Time : 14.56 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: 630.4197497128 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 241321 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380546577681 0.0000000000 0.09412511 0.00551189 0.00000000 2 -1104.382583389586 -0.0020368119 0.00877221 0.00033321 0.03484506 3 -1104.382582257290 0.0000011323 0.01102624 0.00039661 0.01072797 4 -1104.382597301691 -0.0000150444 0.00228729 0.00008490 0.00497002 5 -1104.382597555571 -0.0000002539 0.00187103 0.00007914 0.00200844 6 -1104.382598031424 -0.0000004759 0.00045801 0.00001881 0.00098025 7 -1104.382598051985 -0.0000000206 0.00025323 0.00001231 0.00031804 8 -1104.382598061317 -0.0000000093 0.00003434 0.00000165 0.00012236 9 -1104.382598061462 -0.0000000001 0.00001317 0.00000042 0.00001970 10 -1104.382598061482 -0.0000000000 0.00000594 0.00000020 0.00000834 11 -1104.382598061487 -0.0000000000 0.00000166 0.00000005 0.00000339 12 -1104.382598061488 -0.0000000000 0.00000037 0.00000001 0.00000091 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.77 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3825980615 a.u. Electronic Energy : -1734.8023477743 a.u. Nuclear Repulsion Energy : 630.4197497128 a.u. ------------------------------------ Gradient Norm : 0.0000003746 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: -0.34340 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.25) ( 1 S 3p0 : 0.27) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.26) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26924 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25775 a.u. ( 1 S 2p-1: -0.20) ( 1 S 3p-1: -0.28) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.38) ( 5 C 1p-1: 0.16) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.16) ( 7 C 1p-1: 0.15) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25743 a.u. ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.37) ( 1 S 3p0 : -0.16) ( 2 S 2p-1: -0.19) ( 2 S 3p-1: -0.26) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: 0.16) ( 7 C 1p-1: 0.22) ( 7 C 2p-1: 0.16) ( 8 C 1p-1: 0.16) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21655 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04454 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00301 a.u. ( 1 S 3p+1: 0.22) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.22) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.29) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.16) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03072 a.u. ( 1 S 3p+1: 0.70) ( 1 S 3p0 : 0.23) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.70) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.18) ( 3 C 3s : 0.42) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.43) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.66) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04404 a.u. ( 1 S 3p+1: -0.24) ( 2 S 3p+1: -0.23) ( 3 C 3s : -0.57) ( 3 C 2p-1: -0.15) ( 4 C 3s : 0.57) ( 4 C 2p-1: -0.15) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.35) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.21) ( 6 C 2p-1: 0.35) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.21) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.21) ( 9 C 3s : 0.18) ( 9 C 2p-1: 0.27) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.17) ( 10 C 2p-1: 0.27) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05835 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.22) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.21) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.29) ( 4 C 3s : 0.24) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.19) ( 9 C 2p-1: 0.27) ( 10 C 3s : -0.20) ( 10 C 2p-1: -0.27) ( 11 H 2s : -0.40) ( 12 H 2s : -0.40) ( 13 H 2s : -0.24) ( 14 H 2s : -0.25) ( 15 H 2s : 0.15) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : -0.001251 a.u. -0.003181 Debye Y : 0.000176 a.u. 0.000447 Debye Z : -0.294278 a.u. -0.747981 Debye Total : 0.294281 a.u. 0.747988 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 1.655359466914 -0.570375717397 1.636687649587 S -1.654788625402 0.571132975096 1.637519719748 C 0.729097007371 0.006903547149 0.267868124557 C -0.728732353092 -0.005610221400 0.268749236238 C 1.575213637279 0.367512811881 -0.762833906991 C -1.576216115252 -0.366325572361 -0.760933789564 C 2.955181619574 0.197687619625 -0.449364469297 C -2.957302207427 -0.198606586114 -0.451240314128 C 3.152629057358 -0.290955814792 0.818102305080 C -3.150805280012 0.289986340166 0.816875411876 H 1.206862091982 0.766186791811 -1.709097755802 H -1.207021259775 -0.764736003010 -1.706910876764 H 3.770058611991 0.442235977115 -1.132752657467 H -3.772185368244 -0.443634030372 -1.134579024982 H 4.096223186058 -0.502613410864 1.319217063798 H -4.094078712773 0.501239502939 1.318644884898 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000000660943 -0.001265247267 -0.000610816751 S 0.000415164686 0.001433157796 -0.000181037694 C -0.000485703505 0.003208456390 0.000691331933 C 0.000879611634 -0.003125186639 0.000886903598 C 0.000204981935 -0.000389031291 0.000514560588 C -0.000710602882 0.000849867821 0.001697815143 C 0.000427976608 -0.000031701767 -0.000390987332 C -0.001807968929 -0.000370861409 -0.001586140703 C -0.000127358220 0.000295435296 -0.000106045179 C 0.001390275871 -0.000554233269 -0.000649679703 H 0.000039951063 -0.000001837636 0.000042820724 H -0.000165664797 0.000048848012 0.000144268542 H 0.000058167274 0.000013175024 -0.000029925585 H -0.000207868811 -0.000056221637 -0.000152185000 H -0.000020282292 -0.000058343443 -0.000081395914 H 0.000108804957 0.000003650094 -0.000193882662 *** Time spent in gradient calculation: 6.86 sec *** * Info * Energy : -1104.3825980615 a.u. * Info * Gradient : 1.588240e-03 a.u. (RMS) * Info * 3.365577e-03 a.u. (Max) * Info * Time : 14.78 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: 630.5087878931 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 241323 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382732291990 0.0000000000 0.03849605 0.00219044 0.00000000 2 -1104.382655186809 0.0000771052 0.00472523 0.00020487 0.01813781 3 -1104.382653204600 0.0000019822 0.00667163 0.00026983 0.00529871 4 -1104.382658861246 -0.0000056566 0.00083313 0.00003513 0.00245701 5 -1104.382658853315 0.0000000079 0.00086482 0.00004816 0.00069794 6 -1104.382658956504 -0.0000001032 0.00016867 0.00000763 0.00041625 7 -1104.382658958990 -0.0000000025 0.00010985 0.00000395 0.00012372 8 -1104.382658960614 -0.0000000016 0.00001886 0.00000063 0.00004977 9 -1104.382658960660 -0.0000000000 0.00000743 0.00000028 0.00001193 10 -1104.382658960668 -0.0000000000 0.00000216 0.00000008 0.00000459 11 -1104.382658960669 -0.0000000000 0.00000098 0.00000003 0.00000146 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.98 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3826589607 a.u. Electronic Energy : -1734.8914468538 a.u. Nuclear Repulsion Energy : 630.5087878931 a.u. ------------------------------------ Gradient Norm : 0.0000009775 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: -0.34304 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.26) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26935 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.15) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25767 a.u. ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.23) ( 2 S 3p-1: 0.31) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.19) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: -0.17) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25731 a.u. ( 1 S 2p-1: -0.22) ( 1 S 3p-1: -0.30) ( 2 S 2p-1: -0.25) ( 2 S 3p-1: -0.34) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: 0.20) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21671 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04453 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00296 a.u. ( 1 S 3p+1: 0.22) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.22) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.29) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.29) ( 9 C 3s : -0.16) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.16) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03107 a.u. ( 1 S 3p+1: 0.70) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.18) ( 3 C 3s : 0.43) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.42) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.21) ( 12 H 2s : 0.21) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04429 a.u. ( 1 S 3p+1: -0.22) ( 2 S 3p+1: -0.23) ( 3 C 3s : -0.56) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.56) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.35) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.21) ( 6 C 2p-1: 0.35) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.22) ( 9 C 3s : 0.17) ( 9 C 2p-1: 0.28) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.18) ( 10 C 2p-1: 0.28) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05823 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.21) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.22) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.23) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.29) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.20) ( 9 C 2p-1: 0.28) ( 10 C 3s : -0.20) ( 10 C 2p-1: -0.28) ( 11 H 2s : -0.39) ( 12 H 2s : -0.39) ( 13 H 2s : -0.23) ( 14 H 2s : -0.23) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : 0.000316 a.u. 0.000804 Debye Y : -0.000135 a.u. -0.000343 Debye Z : -0.291437 a.u. -0.740758 Debye Total : 0.291437 a.u. 0.740759 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 1.651225658651 -0.572890391335 1.632665900516 S -1.651713575389 0.572680652655 1.632536926463 C 0.729139164040 0.002572280271 0.260252683186 C -0.729083252736 -0.002533520370 0.260291030539 C 1.578131546409 0.366580008992 -0.766609978581 C -1.577846054519 -0.366591749541 -0.766683462949 C 2.956932370017 0.199430082081 -0.446005336492 C -2.956551269256 -0.199333766220 -0.445658335994 C 3.151788679367 -0.291416664072 0.821014657757 C -3.152492879000 0.291484430000 0.821190546470 H 1.212915520773 0.766246599676 -1.713664937671 H -1.212649858028 -0.766231956915 -1.713763695069 H 3.774100423266 0.446833080663 -1.125568509938 H -3.773543045699 -0.446775712467 -1.125397330448 H 4.094001626986 -0.501366116621 1.325541057349 H -4.094869316380 0.501346249947 1.325478229367 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000193221340 -0.001010953600 -0.000804647506 S -0.000308941311 0.000932157492 -0.000966075039 C -0.000265354631 0.002370998828 0.000267114410 C 0.000307721875 -0.002385846503 0.000292369733 C -0.000078864324 -0.000202741828 0.000184963613 C 0.000193428382 0.000142547776 0.000046483638 C -0.000022687630 0.000040032082 0.000167342444 C 0.000267590855 0.000034058315 0.000399818521 C 0.000391822872 -0.000020860816 0.000086263452 C -0.000699425886 0.000087036128 0.000200185080 H -0.000030857768 -0.000031193647 0.000029885258 H 0.000055617442 0.000025298181 0.000022006550 H 0.000014334953 0.000016217674 0.000038215025 H 0.000008567839 -0.000006310669 0.000065361339 H 0.000043391677 -0.000026563396 -0.000023839707 H -0.000069618965 0.000036160420 -0.000009564107 *** Time spent in gradient calculation: 6.60 sec *** * Info * Energy : -1104.3826589607 a.u. * Info * Gradient : 1.011357e-03 a.u. (RMS) * Info * 2.423311e-03 a.u. (Max) * Info * Time : 13.73 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: 630.8413584341 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 241325 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383054695030 0.0000000000 0.03072867 0.00161932 0.00000000 2 -1104.382673508293 0.0003811867 0.00454619 0.00020181 0.01249978 3 -1104.382667218288 0.0000062900 0.00843537 0.00040375 0.00540999 4 -1104.382676396286 -0.0000091780 0.00119820 0.00006213 0.00348895 5 -1104.382676528468 -0.0000001322 0.00073607 0.00003988 0.00080437 6 -1104.382676601434 -0.0000000730 0.00014437 0.00000663 0.00033319 7 -1104.382676603026 -0.0000000016 0.00010009 0.00000518 0.00011827 8 -1104.382676604576 -0.0000000016 0.00000981 0.00000050 0.00005603 9 -1104.382676604591 -0.0000000000 0.00000236 0.00000006 0.00000651 10 -1104.382676604590 0.0000000000 0.00000139 0.00000005 0.00000207 11 -1104.382676604590 0.0000000000 0.00000054 0.00000003 0.00000088 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.16 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3826766046 a.u. Electronic Energy : -1735.2240350387 a.u. Nuclear Repulsion Energy : 630.8413584341 a.u. ------------------------------------ Gradient Norm : 0.0000005432 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: -0.34350 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.27) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.26) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26922 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25778 a.u. ( 1 S 2p-1: -0.23) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25747 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.22) ( 2 S 3p-1: -0.31) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: 0.18) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21636 a.u. ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04451 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00297 a.u. ( 1 S 3p+1: 0.23) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.23) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.29) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.29) ( 9 C 3s : -0.17) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.17) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03039 a.u. ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.18) ( 3 C 3s : 0.42) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.42) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04419 a.u. ( 1 S 3p+1: -0.23) ( 2 S 3p+1: -0.23) ( 3 C 3s : -0.57) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.57) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.35) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.21) ( 6 C 2p-1: 0.35) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.21) ( 9 C 3s : 0.18) ( 9 C 2p-1: 0.28) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.18) ( 10 C 2p-1: 0.28) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05858 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.21) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.21) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.29) ( 4 C 3s : 0.23) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.52) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.19) ( 9 C 2p-1: 0.27) ( 10 C 3s : -0.19) ( 10 C 2p-1: -0.27) ( 11 H 2s : -0.40) ( 12 H 2s : -0.40) ( 13 H 2s : -0.24) ( 14 H 2s : -0.24) ( 15 H 2s : 0.15) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : -0.000048 a.u. -0.000123 Debye Y : 0.000081 a.u. 0.000206 Debye Z : -0.288505 a.u. -0.733307 Debye Total : 0.288505 a.u. 0.733307 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 1.644095313386 -0.568815558499 1.633142350310 S -1.644005357049 0.568848023008 1.633020108725 C 0.728768612091 0.003313252610 0.255134838218 C -0.729039095878 -0.003544871980 0.254881801297 C 1.579701141754 0.366884311756 -0.770541601331 C -1.579857319309 -0.367028329286 -0.770952519160 C 2.957109784079 0.199525818846 -0.444587405860 C -2.957171322085 -0.199444648610 -0.444758670345 C 3.146279966661 -0.288709202129 0.824410174420 C -3.146163852960 0.288788044483 0.824277623538 H 1.217313075705 0.764703560649 -1.719500711429 H -1.217535421525 -0.764877899148 -1.719932812776 H 3.777006230246 0.444682455475 -1.121674997518 H -3.777180624556 -0.444458757129 -1.121759723706 H 4.086678206969 -0.497860988086 1.332569855467 H -4.086508836472 0.498024863141 1.332497480187 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000211534610 -0.001170588296 -0.000044511744 S 0.000241397338 0.001213768459 0.000028614918 C 0.000274422109 0.002370701562 0.000579446780 C -0.000385649169 -0.002373481490 0.000518328027 C 0.000043474733 0.000189861498 -0.000312535449 C -0.000056913026 -0.000218373443 -0.000406801544 C -0.000007250669 0.000053945392 -0.000045096559 C 0.000037379108 -0.000051331929 -0.000036904742 C -0.000372680898 0.000044762868 -0.000077350554 C 0.000422930486 -0.000056142341 -0.000083387882 H 0.000003931901 0.000006287365 -0.000040548245 H -0.000003174520 -0.000009739705 -0.000052995798 H -0.000022072524 0.000009195666 -0.000026817676 H 0.000028186695 -0.000009254840 -0.000030276693 H -0.000038914664 -0.000038986456 0.000008095294 H 0.000046476187 0.000039360615 0.000016734822 *** Time spent in gradient calculation: 6.71 sec *** * Info * Energy : -1104.3826766046 a.u. * Info * Gradient : 9.919832e-04 a.u. (RMS) * Info * 2.459838e-03 a.u. (Max) * Info * Time : 14.02 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: 630.6731998788 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 241316 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382309613785 0.0000000000 0.02766709 0.00133674 0.00000000 2 -1104.382691202104 -0.0003815883 0.00290169 0.00012687 0.00998899 3 -1104.382689779742 0.0000014224 0.00468377 0.00022655 0.00373797 4 -1104.382692524620 -0.0000027449 0.00092823 0.00005347 0.00208675 5 -1104.382692593064 -0.0000000684 0.00062426 0.00003404 0.00069631 6 -1104.382692646244 -0.0000000532 0.00013372 0.00000500 0.00029728 7 -1104.382692648025 -0.0000000018 0.00007101 0.00000375 0.00009568 8 -1104.382692648798 -0.0000000008 0.00001065 0.00000048 0.00004089 9 -1104.382692648814 -0.0000000000 0.00000314 0.00000013 0.00000651 10 -1104.382692648815 -0.0000000000 0.00000114 0.00000003 0.00000205 11 -1104.382692648816 -0.0000000000 0.00000046 0.00000002 0.00000067 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 6.99 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3826926488 a.u. Electronic Energy : -1735.0558925276 a.u. Nuclear Repulsion Energy : 630.6731998788 a.u. ------------------------------------ Gradient Norm : 0.0000004589 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: -0.34323 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.27) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26949 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25768 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25747 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: -0.23) ( 2 S 3p-1: -0.32) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21640 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04468 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00275 a.u. ( 1 S 3p+1: 0.23) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.23) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.17) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.17) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03052 a.u. ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.18) ( 3 C 3s : 0.43) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.43) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04413 a.u. ( 1 S 3p+1: -0.22) ( 2 S 3p+1: -0.22) ( 3 C 3s : -0.56) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.56) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.35) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.22) ( 6 C 2p-1: 0.35) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.21) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.21) ( 9 C 3s : 0.17) ( 9 C 2p-1: 0.28) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.17) ( 10 C 2p-1: 0.28) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05860 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.22) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.22) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.23) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.23) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.20) ( 9 C 2p-1: 0.27) ( 10 C 3s : -0.20) ( 10 C 2p-1: -0.27) ( 11 H 2s : -0.40) ( 12 H 2s : -0.40) ( 13 H 2s : -0.24) ( 14 H 2s : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : -0.000033 a.u. -0.000085 Debye Y : 0.000015 a.u. 0.000039 Debye Z : -0.290781 a.u. -0.739090 Debye Total : 0.290781 a.u. 0.739090 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 1.648872607865 -0.565373238911 1.635846259073 S -1.648953782220 0.565367703209 1.635826779176 C 0.728907326225 0.003534656685 0.259444124810 C -0.728981092037 -0.003519312357 0.259430112994 C 1.578230770830 0.363405469655 -0.768800394519 C -1.578304995693 -0.363370227886 -0.768827069735 C 2.956556088841 0.196486911544 -0.446489423289 C -2.956664381661 -0.196492667902 -0.446640695249 C 3.149642296980 -0.287660895446 0.823426485540 C -3.149664910803 0.287627701119 0.823299746169 H 1.213842295574 0.758932221894 -1.717927603256 H -1.213871206055 -0.758874963621 -1.717944892918 H 3.774491168071 0.439786322965 -1.126610976741 H -3.774588163538 -0.439772573450 -1.126786432069 H 4.091334742204 -0.494747755939 1.330050346134 H -4.091358620122 0.494701378971 1.329923328996 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000006790632 -0.001094073276 -0.000472217366 S 0.000006922556 0.001102191578 -0.000454113408 C -0.000047771478 0.002460034788 0.000440132602 C 0.000051090420 -0.002457645934 0.000440706806 C -0.000002540320 0.000016519313 0.000017731565 C -0.000011788359 -0.000006895916 0.000043552103 C -0.000004710130 -0.000056609415 -0.000000541818 C -0.000031782634 0.000046026632 -0.000032698262 C 0.000031728508 0.000057140604 0.000016286290 C 0.000006202793 -0.000065278096 0.000000523735 H -0.000006053189 0.000001789100 0.000002040574 H 0.000002727587 -0.000000814599 0.000003873193 H -0.000000640348 -0.000001724279 0.000001187712 H -0.000003113670 0.000000874454 -0.000002664481 H 0.000002036804 -0.000006067318 -0.000003340746 H 0.000000904536 0.000004528855 -0.000005705583 *** Time spent in gradient calculation: 6.77 sec *** * Info * Energy : -1104.3826926488 a.u. * Info * Gradient : 9.793137e-04 a.u. (RMS) * Info * 2.499554e-03 a.u. (Max) * Info * Time : 13.93 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: 630.6798396599 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 241319 points generated in 0.20 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382655122931 0.0000000000 0.00410908 0.00025679 0.00000000 2 -1104.382698356788 -0.0000432339 0.00031892 0.00001206 0.00164050 3 -1104.382698348626 0.0000000082 0.00046882 0.00002242 0.00047767 4 -1104.382698377205 -0.0000000286 0.00012448 0.00000594 0.00023832 5 -1104.382698378656 -0.0000000015 0.00007331 0.00000360 0.00008818 6 -1104.382698379336 -0.0000000007 0.00001832 0.00000054 0.00003272 7 -1104.382698379377 -0.0000000000 0.00000658 0.00000030 0.00001174 8 -1104.382698379383 -0.0000000000 0.00000136 0.00000004 0.00000342 9 -1104.382698379384 -0.0000000000 0.00000056 0.00000002 0.00000078 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.91 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3826983794 a.u. Electronic Energy : -1735.0625380393 a.u. Nuclear Repulsion Energy : 630.6798396599 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: -0.34323 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.27) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26953 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25767 a.u. ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.33) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25748 a.u. ( 1 S 2p-1: -0.23) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: -0.24) ( 2 S 3p-1: -0.33) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: 0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21636 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04469 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00274 a.u. ( 1 S 3p+1: 0.23) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.23) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.17) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.17) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03050 a.u. ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.18) ( 3 C 3s : 0.43) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.42) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04414 a.u. ( 1 S 3p+1: -0.22) ( 2 S 3p+1: -0.22) ( 3 C 3s : -0.56) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.56) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.36) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.22) ( 6 C 2p-1: 0.36) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.21) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.21) ( 9 C 3s : 0.17) ( 9 C 2p-1: 0.28) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.17) ( 10 C 2p-1: 0.28) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05861 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.22) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.22) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.23) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.20) ( 9 C 2p-1: 0.27) ( 10 C 3s : -0.19) ( 10 C 2p-1: -0.27) ( 11 H 2s : -0.41) ( 12 H 2s : -0.41) ( 13 H 2s : -0.24) ( 14 H 2s : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : 0.000060 a.u. 0.000151 Debye Y : -0.000016 a.u. -0.000042 Debye Z : -0.290541 a.u. -0.738481 Debye Total : 0.290541 a.u. 0.738481 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 1.648659104904 -0.564766391209 1.636183792230 S -1.648829787185 0.564701319951 1.636121286678 C 0.728920882925 0.003267948460 0.259287186784 C -0.728983355514 -0.003282153564 0.259258941995 C 1.578395706233 0.362630392800 -0.769034632064 C -1.578382316955 -0.362629639121 -0.769120739028 C 2.956718072489 0.196342421433 -0.446425879829 C -2.956685992759 -0.196307276698 -0.446443541921 C 3.149443689073 -0.287654377665 0.823611866891 C -3.149635190143 0.287663962726 0.823567388319 H 1.214127936479 0.757709698146 -1.718391617596 H -1.214102177531 -0.757691147937 -1.718481907795 H 3.774763306070 0.439582691577 -1.126441756319 H -3.774690038141 -0.439532848404 -1.126509431869 H 4.091053591455 -0.494407969926 1.330519566486 H -4.091283729770 0.494404575793 1.330413703080 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000002742787 -0.001070697880 -0.000422055466 S -0.000017204000 0.001058605697 -0.000447822540 C -0.000027641508 0.002411291248 0.000442333452 C 0.000027062230 -0.002414220457 0.000442247817 C 0.000016762225 -0.000037656810 0.000027136786 C 0.000004122040 0.000024344569 -0.000005870667 C 0.000046570219 0.000032646815 -0.000028037048 C 0.000002826909 -0.000018359848 0.000017272907 C -0.000041760077 0.000002458436 -0.000022788813 C -0.000013350312 0.000009123027 -0.000001615008 H 0.000001465508 -0.000001694414 0.000002489640 H 0.000003247540 0.000000381113 0.000000234525 H 0.000004896269 0.000008083426 -0.000002156804 H 0.000000120930 -0.000006280670 0.000002949115 H -0.000002621417 -0.000003768691 -0.000006465276 H -0.000001763282 0.000005750571 -0.000003191387 *** Time spent in gradient calculation: 6.87 sec *** * Info * Energy : -1104.3826983794 a.u. * Info * Gradient : 9.582567e-04 a.u. (RMS) * Info * 2.454542e-03 a.u. (Max) * Info * Time : 13.02 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: 630.6896174416 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 241316 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382706798021 0.0000000000 0.00316105 0.00018065 0.00000000 2 -1104.382701561335 0.0000052367 0.00029671 0.00001005 0.00112871 3 -1104.382701563793 -0.0000000025 0.00034624 0.00001177 0.00042342 4 -1104.382701578281 -0.0000000145 0.00009468 0.00000338 0.00016683 5 -1104.382701578947 -0.0000000007 0.00006392 0.00000311 0.00007122 6 -1104.382701579477 -0.0000000005 0.00001843 0.00000090 0.00003263 7 -1104.382701579515 -0.0000000000 0.00000807 0.00000034 0.00001101 8 -1104.382701579524 -0.0000000000 0.00000129 0.00000004 0.00000383 9 -1104.382701579524 0.0000000000 0.00000047 0.00000001 0.00000080 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 6.45 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827015795 a.u. Electronic Energy : -1735.0723190212 a.u. Nuclear Repulsion Energy : 630.6896174416 a.u. ------------------------------------ Gradient Norm : 0.0000004686 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: -0.34321 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.27) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26955 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25767 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25749 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.23) ( 2 S 3p-1: -0.31) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21635 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04471 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00271 a.u. ( 1 S 3p+1: 0.23) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.23) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.17) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.17) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03047 a.u. ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.18) ( 3 C 3s : 0.42) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.43) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04413 a.u. ( 1 S 3p+1: -0.22) ( 2 S 3p+1: -0.22) ( 3 C 3s : -0.56) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.56) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.36) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.22) ( 6 C 2p-1: 0.36) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.21) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.21) ( 9 C 3s : 0.17) ( 9 C 2p-1: 0.28) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.17) ( 10 C 2p-1: 0.28) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05864 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.22) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.22) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.23) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.19) ( 9 C 2p-1: 0.27) ( 10 C 3s : -0.20) ( 10 C 2p-1: -0.27) ( 11 H 2s : -0.41) ( 12 H 2s : -0.41) ( 13 H 2s : -0.24) ( 14 H 2s : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : -0.000062 a.u. -0.000158 Debye Y : 0.000018 a.u. 0.000045 Debye Z : -0.290515 a.u. -0.738415 Debye Total : 0.290515 a.u. 0.738415 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 1.648558924851 -0.564159040925 1.636371413076 S -1.648624897354 0.564172623571 1.636369330035 C 0.728916743892 0.003263842096 0.259141196797 C -0.728979350878 -0.003216196260 0.259148614460 C 1.578390022058 0.362278738915 -0.769298499046 C -1.578485853464 -0.362210085638 -0.769279971366 C 2.956595920191 0.195910870799 -0.446252252290 C -2.956752438612 -0.195940343124 -0.446444565674 C 3.149511085145 -0.287497398610 0.823981821171 C -3.149490112754 0.287441265709 0.823828200534 H 1.214292489637 0.757012707933 -1.718868151505 H -1.214323676593 -0.756914781988 -1.718833949556 H 3.774696579939 0.438777811474 -1.126325092963 H -3.774841994481 -0.438809735871 -1.126536235119 H 4.091100883964 -0.493959236386 1.331053982751 H -4.091073566989 0.493879532460 1.330915383851 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000026171082 -0.001051795090 -0.000457454815 S -0.000002796098 0.001063267406 -0.000430840194 C -0.000002480169 0.002402468660 0.000430971856 C 0.000015340341 -0.002398777307 0.000436699033 C -0.000020004961 0.000010567351 -0.000051111734 C -0.000005991164 0.000010916506 0.000002856381 C -0.000057368136 -0.000005439078 0.000054461472 C -0.000011423635 -0.000014738420 -0.000005628321 C 0.000052426449 -0.000016555907 0.000019833913 C 0.000014671723 0.000002822505 -0.000008382571 H -0.000006011773 0.000002136298 -0.000004309174 H -0.000000290162 0.000000015981 0.000000100572 H -0.000006144849 0.000001705958 0.000005961412 H -0.000001090712 -0.000003898188 -0.000000442506 H 0.000004211118 -0.000003153486 0.000003519984 H 0.000000789684 0.000000450584 -0.000001636190 *** Time spent in gradient calculation: 6.85 sec *** * Info * Energy : -1104.3827015795 a.u. * Info * Gradient : 9.535763e-04 a.u. (RMS) * Info * 2.440819e-03 a.u. (Max) * Info * Time : 13.48 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: 630.6909456829 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 241319 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382691369328 0.0000000000 0.00263870 0.00014823 0.00000000 2 -1104.382703392221 -0.0000120229 0.00023602 0.00000932 0.00094794 3 -1104.382703397004 -0.0000000048 0.00023644 0.00000832 0.00033942 4 -1104.382703403757 -0.0000000068 0.00006497 0.00000196 0.00011952 5 -1104.382703404246 -0.0000000005 0.00002360 0.00000103 0.00004281 6 -1104.382703404287 -0.0000000000 0.00001711 0.00000074 0.00001649 7 -1104.382703404330 -0.0000000000 0.00000181 0.00000008 0.00000732 8 -1104.382703404330 0.0000000000 0.00000153 0.00000008 0.00000144 9 -1104.382703404329 0.0000000000 0.00000032 0.00000001 0.00000076 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 6.04 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827034043 a.u. Electronic Energy : -1735.0736490872 a.u. Nuclear Repulsion Energy : 630.6909456829 a.u. ------------------------------------ Gradient Norm : 0.0000003219 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: -0.34321 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.27) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26956 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25767 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.33) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25749 a.u. ( 1 S 2p-1: -0.23) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: -0.23) ( 2 S 3p-1: -0.32) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21634 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04472 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00269 a.u. ( 1 S 3p+1: 0.23) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.23) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.17) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.17) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03045 a.u. ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.18) ( 3 C 3s : 0.43) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.43) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04412 a.u. ( 1 S 3p+1: -0.22) ( 2 S 3p+1: -0.22) ( 3 C 3s : -0.56) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.56) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.36) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.22) ( 6 C 2p-1: 0.36) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.21) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.21) ( 9 C 3s : 0.17) ( 9 C 2p-1: 0.28) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.17) ( 10 C 2p-1: 0.28) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05866 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.22) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.22) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.19) ( 9 C 2p-1: 0.27) ( 10 C 3s : -0.20) ( 10 C 2p-1: -0.27) ( 11 H 2s : -0.41) ( 12 H 2s : -0.41) ( 13 H 2s : -0.24) ( 14 H 2s : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : 0.000009 a.u. 0.000023 Debye Y : 0.000007 a.u. 0.000017 Debye Z : -0.290587 a.u. -0.738599 Debye Total : 0.290587 a.u. 0.738599 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 1.648573115950 -0.563751183485 1.636684657182 S -1.648677485924 0.563720790017 1.636631657714 C 0.728895683359 0.003242420736 0.259329586077 C -0.728987169471 -0.003269477059 0.259280837735 C 1.578414426937 0.361931463322 -0.769196745915 C -1.578456146709 -0.361932674205 -0.769297156285 C 2.956677427035 0.195549673284 -0.446410982624 C -2.956712500208 -0.195523909024 -0.446501310522 C 3.149451317078 -0.287247088072 0.824077782662 C -3.149538469830 0.287247312132 0.823990019347 H 1.214263833123 0.756367926347 -1.718866027112 H -1.214289231044 -0.756355843543 -1.718966895446 H 3.774751293979 0.438053558779 -1.126651367425 H -3.774775452199 -0.438000924841 -1.126763336569 H 4.091038352810 -0.493503559626 1.331231798931 H -4.091138537837 0.493502316689 1.331120936274 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000002474532 -0.001066630750 -0.000445307946 S -0.000003187149 0.001068820850 -0.000442473858 C -0.000023471092 0.002400994354 0.000442092374 C 0.000011387114 -0.002401633005 0.000435510237 C 0.000004882204 0.000007932941 0.000018658238 C -0.000002373819 -0.000013758119 0.000002347080 C 0.000009621801 -0.000012815627 -0.000013863037 C 0.000003161691 0.000016185268 -0.000004469020 C -0.000004169295 0.000015612563 0.000000299121 C -0.000000894433 -0.000014738028 0.000003856232 H 0.000000585694 0.000000885917 0.000001022363 H 0.000000373694 -0.000001540078 -0.000000730874 H 0.000001085354 -0.000000846424 -0.000001315296 H 0.000000526312 0.000001128552 -0.000000698691 H 0.000000155403 0.000002571660 -0.000000954362 H -0.000000159406 -0.000002170756 0.000000578163 *** Time spent in gradient calculation: 6.70 sec *** * Info * Energy : -1104.3827034043 a.u. * Info * Gradient : 9.550681e-04 a.u. (RMS) * Info * 2.441469e-03 a.u. (Max) * Info * Time : 12.90 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: 630.6907346750 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 241318 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382690934609 0.0000000000 0.00101043 0.00006748 0.00000000 2 -1104.382704421674 -0.0000134871 0.00007249 0.00000311 0.00038564 3 -1104.382704421547 0.0000000001 0.00009694 0.00000453 0.00011183 4 -1104.382704422764 -0.0000000012 0.00003025 0.00000147 0.00005344 5 -1104.382704422862 -0.0000000001 0.00001566 0.00000079 0.00002080 6 -1104.382704422890 -0.0000000000 0.00000616 0.00000019 0.00000798 7 -1104.382704422894 -0.0000000000 0.00000194 0.00000006 0.00000364 8 -1104.382704422896 -0.0000000000 0.00000031 0.00000001 0.00000101 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.19 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827044229 a.u. Electronic Energy : -1735.0734390979 a.u. Nuclear Repulsion Energy : 630.6907346750 a.u. ------------------------------------ Gradient Norm : 0.0000003142 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: -0.34321 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.27) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26958 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25766 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.33) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25750 a.u. ( 1 S 2p-1: -0.23) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: -0.23) ( 2 S 3p-1: -0.32) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21633 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04473 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00269 a.u. ( 1 S 3p+1: 0.23) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.23) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.17) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.17) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03045 a.u. ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.18) ( 3 C 3s : 0.43) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.43) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04412 a.u. ( 1 S 3p+1: -0.22) ( 2 S 3p+1: -0.22) ( 3 C 3s : -0.56) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.56) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.36) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.22) ( 6 C 2p-1: 0.36) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.21) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.21) ( 9 C 3s : 0.17) ( 9 C 2p-1: 0.28) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.17) ( 10 C 2p-1: 0.28) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05866 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.22) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.22) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.20) ( 9 C 2p-1: 0.27) ( 10 C 3s : -0.19) ( 10 C 2p-1: -0.27) ( 11 H 2s : -0.41) ( 12 H 2s : -0.41) ( 13 H 2s : -0.24) ( 14 H 2s : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : 0.000014 a.u. 0.000035 Debye Y : -0.000004 a.u. -0.000011 Debye Z : -0.290573 a.u. -0.738564 Debye Total : 0.290573 a.u. 0.738564 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 1.648559156484 -0.563664364391 1.636814452346 S -1.648693326754 0.563627397863 1.636777318195 C 0.728912337767 0.003203306726 0.259381611365 C -0.728970523137 -0.003189797489 0.259372629585 C 1.578426378711 0.361706688251 -0.769218966078 C -1.578453004377 -0.361677964406 -0.769256364011 C 2.956676866552 0.195401910873 -0.446354676170 C -2.956717605474 -0.195391058107 -0.446439220293 C 3.149436769911 -0.287374361566 0.824145232967 C -3.149549931021 0.287356490105 0.824059667083 H 1.214298378666 0.756048123917 -1.718937229201 H -1.214290484138 -0.755996654101 -1.718970479098 H 3.774763688657 0.437860950160 -1.126595062684 H -3.774772297062 -0.437843880167 -1.126720129901 H 4.091015576170 -0.493623255755 1.331316910439 H -4.091151470125 0.493587440889 1.331197189061 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000005906955 -0.001062618670 -0.000437041058 S -0.000009785749 0.001058725305 -0.000444223337 C -0.000013749138 0.002398569796 0.000437264707 C 0.000020843288 -0.002398583459 0.000441077449 C 0.000003980133 -0.000003631584 0.000002399995 C -0.000001038553 0.000003953974 0.000005132054 C 0.000003690848 0.000004170683 -0.000004197735 C -0.000000723754 -0.000002845148 -0.000000242778 C -0.000006725513 0.000001461963 -0.000002820000 C -0.000001994343 0.000000358594 -0.000000271841 H 0.000000637062 0.000000711916 -0.000000718753 H -0.000000211546 -0.000000634752 -0.000000157790 H 0.000000305692 0.000001502820 -0.000000505508 H -0.000000222672 -0.000001292797 0.000000180339 H -0.000000357454 0.000001221120 -0.000000561398 H -0.000000557928 -0.000001068263 -0.000000775317 *** Time spent in gradient calculation: 6.63 sec *** * Info * Energy : -1104.3827044229 a.u. * Info * Gradient : 9.530033e-04 a.u. (RMS) * Info * 2.438890e-03 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: 630.6910775819 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 241318 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.382695112678 0.0000000000 0.00077018 0.00004838 0.00000000 2 -1104.382704990163 -0.0000098775 0.00006000 0.00000223 0.00022564 3 -1104.382704989584 0.0000000006 0.00009603 0.00000504 0.00009240 4 -1104.382704990855 -0.0000000013 0.00002116 0.00000099 0.00004864 5 -1104.382704990901 -0.0000000000 0.00001115 0.00000049 0.00001458 6 -1104.382704990915 -0.0000000000 0.00000503 0.00000016 0.00000606 7 -1104.382704990918 -0.0000000000 0.00000132 0.00000004 0.00000288 8 -1104.382704990918 -0.0000000000 0.00000025 0.00000001 0.00000073 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 4.96 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827049909 a.u. Electronic Energy : -1735.0737825728 a.u. Nuclear Repulsion Energy : 630.6910775819 a.u. ------------------------------------ Gradient Norm : 0.0000002504 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: -0.34321 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.27) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26958 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25766 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25750 a.u. ( 1 S 2p-1: -0.23) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: -0.23) ( 2 S 3p-1: -0.32) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21633 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04473 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00269 a.u. ( 1 S 3p+1: 0.23) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.23) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.17) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.17) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03044 a.u. ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.18) ( 3 C 3s : 0.43) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.43) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04412 a.u. ( 1 S 3p+1: -0.22) ( 2 S 3p+1: -0.22) ( 3 C 3s : -0.56) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.56) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.36) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.22) ( 6 C 2p-1: 0.36) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.21) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.21) ( 9 C 3s : 0.17) ( 9 C 2p-1: 0.28) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.17) ( 10 C 2p-1: 0.28) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05866 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.22) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.22) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.19) ( 9 C 2p-1: 0.27) ( 10 C 3s : -0.20) ( 10 C 2p-1: -0.27) ( 11 H 2s : -0.41) ( 12 H 2s : -0.41) ( 13 H 2s : -0.24) ( 14 H 2s : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : -0.000002 a.u. -0.000004 Debye Y : 0.000008 a.u. 0.000020 Debye Z : -0.290565 a.u. -0.738543 Debye Total : 0.290565 a.u. 0.738543 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 1.648536236451 -0.563686727822 1.636947121126 S -1.648636746872 0.563662253095 1.636902830015 C 0.728900222299 0.003122806958 0.259481812592 C -0.728984981048 -0.003135523766 0.259444223476 C 1.578445820971 0.361509295121 -0.769132451254 C -1.578494623568 -0.361496689220 -0.769211003056 C 2.956685226087 0.195155266999 -0.446248552266 C -2.956739116939 -0.195140306243 -0.446353568824 C 3.149441537323 -0.287578925375 0.824267669731 C -3.149513993088 0.287569546148 0.824169931244 H 1.214355362479 0.755817296301 -1.718878437841 H -1.214379080653 -0.755787191602 -1.718955096322 H 3.774781233523 0.437530639682 -1.126507204051 H -3.774822805941 -0.437496331415 -1.126633960891 H 4.091009617950 -0.493843660138 1.331453507499 H -4.091092931532 0.493829062695 1.331337285223 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000011447002 -0.001055777914 -0.000444286992 S -0.000008682161 0.001058857236 -0.000438587584 C -0.000018950009 0.002394965314 0.000440653613 C 0.000011977048 -0.002395008010 0.000436732717 C 0.000000659446 -0.000005466550 0.000003408897 C -0.000002465545 0.000004492133 -0.000001016773 C -0.000001048938 0.000006776697 0.000001564804 C 0.000000721838 -0.000007426458 0.000000069551 C 0.000002759141 -0.000005034058 -0.000000486241 C 0.000002904839 0.000003944070 -0.000001828200 H 0.000000809899 0.000000567042 -0.000000406221 H -0.000000975208 -0.000000714111 -0.000001093684 H 0.000000084284 0.000001433967 0.000000363501 H 0.000000095225 -0.000001587123 -0.000000025815 H 0.000000610349 0.000001398367 -0.000000455909 H 0.000000052914 -0.000001422043 -0.000000085427 *** Time spent in gradient calculation: 6.76 sec *** * Info * Energy : -1104.3827049909 a.u. * Info * Gradient : 9.514261e-04 a.u. (RMS) * Info * 2.435240e-03 a.u. (Max) * Info * Time : 11.86 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: 630.6909413778 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 241314 points generated in 0.11 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382667575106 0.0000000000 0.00313656 0.00022746 0.00000000 2 -1104.382705285281 -0.0000377102 0.00023629 0.00001151 0.00082652 3 -1104.382705274856 0.0000000104 0.00038942 0.00002163 0.00040248 4 -1104.382705296140 -0.0000000213 0.00008059 0.00000433 0.00020335 5 -1104.382705296834 -0.0000000007 0.00003798 0.00000136 0.00005240 6 -1104.382705296989 -0.0000000002 0.00001822 0.00000084 0.00002394 7 -1104.382705297034 -0.0000000000 0.00000528 0.00000021 0.00001104 8 -1104.382705297039 -0.0000000000 0.00000082 0.00000004 0.00000265 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.28 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827052970 a.u. Electronic Energy : -1735.0736466748 a.u. Nuclear Repulsion Energy : 630.6909413778 a.u. ------------------------------------ Gradient Norm : 0.0000008155 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: -0.34321 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.27) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26958 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25766 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25750 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: -0.23) ( 2 S 3p-1: -0.32) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21633 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04473 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00268 a.u. ( 1 S 3p+1: 0.23) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.23) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.17) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.17) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03045 a.u. ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.18) ( 3 C 3s : 0.43) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.43) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04412 a.u. ( 1 S 3p+1: -0.22) ( 2 S 3p+1: -0.22) ( 3 C 3s : -0.56) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.56) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.36) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.22) ( 6 C 2p-1: 0.36) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.21) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.21) ( 9 C 3s : 0.17) ( 9 C 2p-1: 0.28) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.17) ( 10 C 2p-1: 0.28) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05866 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.22) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.22) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.19) ( 9 C 2p-1: 0.27) ( 10 C 3s : -0.20) ( 10 C 2p-1: -0.27) ( 11 H 2s : -0.41) ( 12 H 2s : -0.41) ( 13 H 2s : -0.24) ( 14 H 2s : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : -0.000020 a.u. -0.000050 Debye Y : 0.000014 a.u. 0.000036 Debye Z : -0.290536 a.u. -0.738469 Debye Total : 0.290536 a.u. 0.738469 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 1.648329286352 -0.564297136742 1.637436259434 S -1.648410899037 0.564285609040 1.637398294018 C 0.728905541193 0.002820382828 0.259955258297 C -0.728994022874 -0.002828618665 0.259918242004 C 1.578588058427 0.360876591227 -0.768663482583 C -1.578654313070 -0.360856818483 -0.768734364477 C 2.956745146077 0.193988705122 -0.445721300949 C -2.956825543052 -0.193982145370 -0.445852160805 C 3.149358102768 -0.288864348082 0.824774098639 C -3.149396481189 0.288847057251 0.824660396572 H 1.214699251719 0.755323458908 -1.718429167556 H -1.214734668008 -0.755284542212 -1.718496096229 H 3.774935494678 0.436039276877 -1.125980468510 H -3.775010495196 -0.436014853572 -1.126125592593 H 4.090844779561 -0.495440232325 1.331985877081 H -4.090886571418 0.495418472958 1.331865619663 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000020816858 -0.001046333071 -0.000452143198 S -0.000011355370 0.001053535830 -0.000437889198 C -0.000010711331 0.002387875900 0.000441345401 C 0.000003406727 -0.002387160419 0.000437173719 C -0.000005309891 -0.000001501473 -0.000009360757 C -0.000003442739 0.000005021346 -0.000003367778 C -0.000020095699 0.000010837895 0.000015924028 C 0.000003802397 -0.000016327265 -0.000000321371 C 0.000018116366 -0.000019914178 0.000005453109 C 0.000005786871 0.000015010803 -0.000002866586 H 0.000002409622 0.000001156162 -0.000002113135 H -0.000004114003 -0.000000814679 -0.000002065278 H -0.000001739038 0.000000550927 0.000001695956 H 0.000000343891 -0.000001303384 -0.000000301582 H 0.000001608841 0.000002751708 0.000001983959 H 0.000000479754 -0.000003389794 0.000001300730 *** Time spent in gradient calculation: 6.61 sec *** * Info * Energy : -1104.3827052970 a.u. * Info * Gradient : 9.483646e-04 a.u. (RMS) * Info * 2.428343e-03 a.u. (Max) * Info * Time : 12.04 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: 630.6909413778 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 241314 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382705297039 0.0000000000 0.00000082 0.00000004 0.00000000 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 1 iterations. Time: 0.65 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827052970 a.u. Electronic Energy : -1735.0736466748 a.u. Nuclear Repulsion Energy : 630.6909413778 a.u. ------------------------------------ Gradient Norm : 0.0000008155 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: -0.34321 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.24) ( 1 S 3p0 : 0.27) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.24) ( 2 S 3p0 : -0.27) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26958 a.u. ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.23) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.17) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25766 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25750 a.u. ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: -0.23) ( 2 S 3p-1: -0.32) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: 0.19) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: 0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21633 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.19) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.19) ( 5 C 1p-1: 0.18) ( 6 C 1p-1: -0.18) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04473 a.u. ( 1 S 3p-1: -0.28) ( 1 S 3p0 : -0.18) ( 2 S 3p-1: -0.28) ( 2 S 3p0 : 0.18) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.19) ( 5 C 2p-1: -0.22) ( 6 C 1p-1: -0.19) ( 6 C 2p-1: -0.22) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00268 a.u. ( 1 S 3p+1: 0.23) ( 1 S 3p-1: -0.35) ( 2 S 3p+1: -0.23) ( 2 S 3p-1: 0.35) ( 3 C 3s : 0.23) ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.24) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.23) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.17) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.31) ( 9 C 2p0 : 0.16) ( 10 C 3s : -0.17) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.31) ( 10 C 2p0 : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03045 a.u. ( 1 S 3p+1: 0.69) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.69) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.18) ( 3 C 3s : 0.43) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.18) ( 4 C 2s : 0.18) ( 4 C 3s : 0.43) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : 0.20) ( 12 H 2s : 0.20) ( 15 H 2s : 0.24) ( 16 H 2s : 0.24) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04412 a.u. ( 1 S 3p+1: -0.22) ( 2 S 3p+1: -0.22) ( 3 C 3s : -0.56) ( 3 C 2p-1: -0.16) ( 4 C 3s : 0.56) ( 4 C 2p-1: -0.16) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.36) ( 5 C 2p0 : 0.28) ( 6 C 1p-1: 0.22) ( 6 C 2p-1: 0.36) ( 6 C 2p0 : -0.28) ( 7 C 1p-1: -0.27) ( 7 C 2p-1: -0.44) ( 7 C 2p0 : -0.21) ( 8 C 1p-1: -0.27) ( 8 C 2p-1: -0.44) ( 8 C 2p0 : 0.21) ( 9 C 3s : 0.17) ( 9 C 2p-1: 0.28) ( 9 C 2p0 : 0.18) ( 10 C 3s : -0.17) ( 10 C 2p-1: 0.28) ( 10 C 2p0 : -0.18) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05866 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.22) ( 1 S 3p0 : -0.18) ( 2 S 3s : 0.19) ( 2 S 4s : 0.22) ( 2 S 3p0 : -0.18) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.51) ( 6 C 1p-1: -0.25) ( 6 C 2p-1: -0.51) ( 7 C 1p-1: -0.18) ( 7 C 2p-1: -0.32) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.18) ( 8 C 2p-1: 0.32) ( 8 C 2p0 : -0.22) ( 9 C 3s : -0.19) ( 9 C 2p-1: 0.27) ( 10 C 3s : -0.20) ( 10 C 2p-1: -0.27) ( 11 H 2s : -0.41) ( 12 H 2s : -0.41) ( 13 H 2s : -0.24) ( 14 H 2s : -0.24) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Ground State Dipole Moment ---------------------------- X : -0.000020 a.u. -0.000050 Debye Y : 0.000014 a.u. 0.000036 Debye Z : -0.290536 a.u. -0.738469 Debye Total : 0.290536 a.u. 0.738469 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 1.648329286352 -0.564297136742 1.637436259434 S -1.648410899037 0.564285609040 1.637398294018 C 0.728905541193 0.002820382828 0.259955258297 C -0.728994022874 -0.002828618665 0.259918242004 C 1.578588058427 0.360876591227 -0.768663482583 C -1.578654313070 -0.360856818483 -0.768734364477 C 2.956745146077 0.193988705122 -0.445721300949 C -2.956825543052 -0.193982145370 -0.445852160805 C 3.149358102768 -0.288864348082 0.824774098639 C -3.149396481189 0.288847057251 0.824660396572 H 1.214699251719 0.755323458908 -1.718429167556 H -1.214734668008 -0.755284542212 -1.718496096229 H 3.774935494678 0.436039276877 -1.125980468510 H -3.775010495196 -0.436014853572 -1.126125592593 H 4.090844779561 -0.495440232325 1.331985877081 H -4.090886571418 0.495418472958 1.331865619663 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000020816858 -0.001046333071 -0.000452143262 S -0.000011355370 0.001053535830 -0.000437889198 C -0.000010711331 0.002387875900 0.000441345401 C 0.000003406727 -0.002387160419 0.000437173719 C -0.000005309891 -0.000001501473 -0.000009360757 C -0.000003442740 0.000005021346 -0.000003367778 C -0.000020095699 0.000010837895 0.000015924028 C 0.000003802397 -0.000016327265 -0.000000321371 C 0.000018116366 -0.000019914178 0.000005453109 C 0.000005786871 0.000015010803 -0.000002866586 H 0.000002409622 0.000001156162 -0.000002113135 H -0.000004114003 -0.000000814679 -0.000002065278 H -0.000001739038 0.000000550927 0.000001695956 H 0.000000343891 -0.000001303384 -0.000000301582 H 0.000001608841 0.000002751708 0.000001983959 H 0.000000479754 -0.000003389794 0.000001300730 *** Time spent in gradient calculation: 6.61 sec *** * Info * Energy : -1104.3827052970 a.u. * Info * Gradient : 9.483646e-04 a.u. (RMS) * Info * 2.428343e-03 a.u. (Max) * Info * Time : 7.42 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: 631.3460556214 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 241174 points generated in 0.11 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.372292439953 0.0000000000 0.40691866 0.02443715 0.00000000 2 -1104.382698475347 -0.0104060354 0.03308850 0.00132368 0.13639489 3 -1104.382673111575 0.0000253638 0.04342516 0.00231221 0.05234218 4 -1104.382906113966 -0.0002330024 0.01632846 0.00079035 0.02555311 5 -1104.382939230370 -0.0000331164 0.00499495 0.00023464 0.00930202 6 -1104.382941906013 -0.0000026756 0.00245014 0.00008643 0.00273868 7 -1104.382942685445 -0.0000007794 0.00056402 0.00002193 0.00113131 8 -1104.382942724627 -0.0000000392 0.00013684 0.00000740 0.00027331 9 -1104.382942726351 -0.0000000017 0.00008632 0.00000498 0.00011592 10 -1104.382942727538 -0.0000000012 0.00000734 0.00000021 0.00005130 11 -1104.382942727544 -0.0000000000 0.00000275 0.00000011 0.00000462 12 -1104.382942727544 -0.0000000000 0.00000075 0.00000003 0.00000127 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.86 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3829427275 a.u. Electronic Energy : -1735.7289983489 a.u. Nuclear Repulsion Energy : 631.3460556214 a.u. ------------------------------------ Gradient Norm : 0.0000007463 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: -0.34221 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.25) ( 1 S 3p0 : 0.28) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.28) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27289 a.u. ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25857 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.33) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.33) ( 5 C 1p-1: -0.19) ( 6 C 1p-1: -0.19) ( 7 C 1p-1: -0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25687 a.u. ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.34) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: -0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21412 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: -0.19) ( 9 C 1p-1: -0.26) ( 9 C 2p-1: -0.21) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04656 a.u. ( 1 S 3p-1: -0.30) ( 1 S 3p0 : -0.15) ( 2 S 3p-1: -0.30) ( 2 S 3p0 : 0.15) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.25) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.25) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.23) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.23) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00019 a.u. ( 1 S 3p+1: 0.29) ( 1 S 3p-1: -0.33) ( 2 S 3p+1: -0.29) ( 2 S 3p-1: 0.33) ( 3 C 3s : 0.25) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.23) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.25) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.31) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.31) ( 9 C 3s : -0.23) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.23) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02710 a.u. ( 1 S 3p+1: 0.67) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.67) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.17) ( 3 C 3s : 0.42) ( 3 C 2p+1: 0.19) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.17) ( 4 C 2s : 0.17) ( 4 C 3s : 0.42) ( 4 C 2p+1: -0.19) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.17) ( 9 C 2s : -0.16) ( 9 C 3s : -0.62) ( 9 C 1p0 : -0.15) ( 9 C 2p+1: 0.18) ( 9 C 2p0 : -0.18) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 10 C 1p0 : -0.15) ( 10 C 2p+1: -0.18) ( 10 C 2p0 : -0.18) ( 11 H 2s : 0.19) ( 12 H 2s : 0.19) ( 15 H 2s : 0.23) ( 16 H 2s : 0.23) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04374 a.u. ( 3 C 3s : -0.47) ( 3 C 2p-1: -0.18) ( 4 C 3s : 0.47) ( 4 C 2p-1: -0.18) ( 5 C 1p-1: 0.23) ( 5 C 2p-1: 0.37) ( 5 C 2p0 : 0.27) ( 6 C 1p-1: 0.23) ( 6 C 2p-1: 0.37) ( 6 C 2p0 : -0.27) ( 7 C 1p-1: -0.29) ( 7 C 2p-1: -0.47) ( 7 C 2p0 : -0.19) ( 8 C 1p-1: -0.29) ( 8 C 2p-1: -0.47) ( 8 C 2p0 : 0.19) ( 9 C 1p-1: 0.16) ( 9 C 2p-1: 0.31) ( 10 C 1p-1: 0.16) ( 10 C 2p-1: 0.31) ( 11 H 2s : 0.16) ( 12 H 2s : -0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06196 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.25) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.19) ( 2 S 4s : 0.25) ( 2 S 3p0 : -0.22) ( 3 C 3s : 0.20) ( 3 C 1p-1: -0.15) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.28) ( 4 C 3s : 0.20) ( 4 C 1p-1: 0.15) ( 4 C 2p-1: 0.28) ( 4 C 2p0 : -0.28) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.50) ( 5 C 2p0 : -0.21) ( 6 C 1p-1: -0.24) ( 6 C 2p-1: -0.50) ( 6 C 2p0 : -0.21) ( 7 C 1p-1: -0.16) ( 7 C 2p-1: -0.29) ( 7 C 2p0 : -0.21) ( 8 C 1p-1: 0.16) ( 8 C 2p-1: 0.29) ( 8 C 2p0 : -0.21) ( 9 C 3s : -0.17) ( 9 C 2p-1: 0.24) ( 9 C 2p0 : -0.17) ( 10 C 3s : -0.16) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : -0.17) ( 11 H 2s : -0.52) ( 12 H 2s : -0.52) ( 13 H 2s : -0.31) ( 14 H 2s : -0.31) Ground State Dipole Moment ---------------------------- X : 0.000063 a.u. 0.000161 Debye Y : -0.000015 a.u. -0.000038 Debye Z : -0.282524 a.u. -0.718104 Debye Total : 0.282524 a.u. 0.718104 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 1.639241683350 -0.480426953007 1.664044016280 S -1.639419391567 0.480361661045 1.663983463794 C 0.728794727220 -0.013357560052 0.243763636357 C -0.728847050676 0.013351349911 0.243748326943 C 1.585847756650 0.309004070921 -0.790531684698 C -1.585829998905 -0.308999581392 -0.790597399979 C 2.961906306485 0.163166512542 -0.448939572127 C -2.961873735392 -0.163133903447 -0.448950231140 C 3.145583629325 -0.250888685934 0.846930161299 C -3.145782667991 0.250894387727 0.846892585809 H 1.228437365493 0.661446237968 -1.759086266869 H -1.228403835887 -0.661424368553 -1.759153661916 H 3.784874855658 0.375992798422 -1.133199978587 H -3.784796509853 -0.375949082861 -1.133264568369 H 4.083661032444 -0.423822749415 1.372698250149 H -4.083902050760 0.423817350133 1.372594500047 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000139298405 0.001014767526 0.000405178809 S -0.000161011872 -0.001027098603 0.000375092958 C 0.000941457740 -0.002836785984 -0.001140019555 C -0.000936877297 0.002835248433 -0.001136523139 C -0.000216243928 0.001441839703 0.000764018468 C 0.000237441711 -0.001453035183 0.000734944255 C 0.000213920910 -0.000319709937 -0.000145951100 C -0.000165738001 0.000332514600 -0.000101440378 C -0.000359166084 -0.000837104450 -0.000057821646 C 0.000302312785 0.000847223829 -0.000034627218 H -0.000113417826 0.000188719974 0.000096976162 H 0.000118079509 -0.000189783714 0.000095160928 H 0.000014480850 0.000191229330 0.000045850358 H -0.000009778621 -0.000189796191 0.000051134506 H 0.000063792124 0.000156072925 0.000012614663 H -0.000068553440 -0.000154286211 0.000015547116 *** Time spent in gradient calculation: 6.75 sec *** * Info * Energy : -1104.3829427275 a.u. * Info * Gradient : 1.380815e-03 a.u. (RMS) * Info * 3.198960e-03 a.u. (Max) * Info * Time : 14.75 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: 631.8729109986 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 241201 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.378997955977 0.0000000000 0.22495501 0.01373943 0.00000000 2 -1104.382698610480 -0.0037006545 0.01696000 0.00068323 0.07662462 3 -1104.382692692046 0.0000059184 0.02257319 0.00116785 0.02741717 4 -1104.382755589806 -0.0000628978 0.00814645 0.00038968 0.01317995 5 -1104.382763934600 -0.0000083448 0.00240153 0.00011744 0.00486659 6 -1104.382764466908 -0.0000005323 0.00144222 0.00005810 0.00140170 7 -1104.382764735615 -0.0000002687 0.00033005 0.00001569 0.00063352 8 -1104.382764749349 -0.0000000137 0.00009590 0.00000485 0.00018286 9 -1104.382764750640 -0.0000000013 0.00003374 0.00000184 0.00007091 10 -1104.382764750821 -0.0000000002 0.00000428 0.00000014 0.00002204 11 -1104.382764750823 -0.0000000000 0.00000161 0.00000007 0.00000261 12 -1104.382764750824 -0.0000000000 0.00000037 0.00000001 0.00000072 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.65 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827647508 a.u. Electronic Energy : -1736.2556757494 a.u. Nuclear Repulsion Energy : 631.8729109986 a.u. ------------------------------------ Gradient Norm : 0.0000003694 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: -0.34176 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.28) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : -0.15) ( 4 C 1p0 : 0.15) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27445 a.u. ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25918 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.33) ( 5 C 1p-1: -0.19) ( 6 C 1p-1: -0.19) ( 7 C 1p-1: -0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25639 a.u. ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.34) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.19) ( 8 C 1p-1: -0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21300 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.19) ( 6 C 1p-1: -0.19) ( 9 C 1p-1: -0.26) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04748 a.u. ( 1 S 3p-1: -0.30) ( 2 S 3p-1: -0.30) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.21) ( 5 C 2p-1: -0.24) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.24) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00092 a.u. ( 1 S 3p+1: 0.32) ( 1 S 3p-1: -0.32) ( 2 S 3p+1: -0.32) ( 2 S 3p-1: 0.32) ( 3 C 3s : 0.27) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.21) ( 4 C 3s : 0.27) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.21) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.31) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.31) ( 9 C 3s : -0.27) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.27) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02510 a.u. ( 1 S 3p+1: 0.65) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.65) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.16) ( 3 C 3s : 0.42) ( 3 C 1p-1: -0.15) ( 3 C 2p+1: 0.19) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.16) ( 4 C 3s : 0.42) ( 4 C 1p-1: 0.15) ( 4 C 2p+1: -0.19) ( 4 C 2p-1: 0.25) ( 4 C 2p0 : 0.16) ( 9 C 2s : -0.16) ( 9 C 3s : -0.60) ( 9 C 2p+1: 0.18) ( 9 C 2p0 : -0.18) ( 10 C 2s : -0.16) ( 10 C 3s : -0.60) ( 10 C 2p+1: -0.18) ( 10 C 2p0 : -0.18) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04338 a.u. ( 3 C 3s : -0.43) ( 3 C 2p-1: -0.18) ( 4 C 3s : 0.43) ( 4 C 2p-1: -0.18) ( 5 C 1p-1: 0.23) ( 5 C 2p-1: 0.38) ( 5 C 2p0 : 0.27) ( 6 C 1p-1: 0.23) ( 6 C 2p-1: 0.38) ( 6 C 2p0 : -0.27) ( 7 C 1p-1: -0.29) ( 7 C 2p-1: -0.48) ( 7 C 2p0 : -0.18) ( 8 C 1p-1: -0.29) ( 8 C 2p-1: -0.48) ( 8 C 2p0 : 0.18) ( 9 C 1p-1: 0.17) ( 9 C 2p-1: 0.32) ( 10 C 1p-1: 0.17) ( 10 C 2p-1: 0.32) ( 11 H 2s : 0.16) ( 12 H 2s : -0.16) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06384 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.26) ( 1 S 3p0 : -0.23) ( 2 S 3s : 0.19) ( 2 S 4s : 0.26) ( 2 S 3p0 : -0.23) ( 3 C 3s : 0.18) ( 3 C 1p-1: -0.15) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.26) ( 4 C 3s : 0.18) ( 4 C 1p-1: 0.15) ( 4 C 2p-1: 0.28) ( 4 C 2p0 : -0.26) ( 5 C 1p-1: 0.23) ( 5 C 2p-1: 0.49) ( 5 C 2p0 : -0.26) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.49) ( 6 C 2p0 : -0.26) ( 7 C 3s : 0.16) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.21) ( 8 C 3s : 0.16) ( 8 C 2p-1: 0.26) ( 8 C 2p0 : -0.21) ( 9 C 2p-1: 0.21) ( 9 C 2p0 : -0.17) ( 10 C 2p-1: -0.21) ( 10 C 2p0 : -0.17) ( 11 H 2s : -0.60) ( 12 H 2s : -0.60) ( 13 H 2s : -0.37) ( 14 H 2s : -0.37) Ground State Dipole Moment ---------------------------- X : 0.000088 a.u. 0.000225 Debye Y : -0.000019 a.u. -0.000049 Debye Z : -0.278225 a.u. -0.707178 Debye Total : 0.278225 a.u. 0.707178 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 1.630895761774 -0.433421908549 1.675855413123 S -1.631103954052 0.433350787091 1.675784625861 C 0.728655256273 -0.022962821032 0.233222539885 C -0.728701808433 0.022954823935 0.233209828547 C 1.589856226824 0.281016803716 -0.802893224522 C -1.589812533028 -0.281015137335 -0.802961578376 C 2.964246789294 0.146348036629 -0.449574503172 C -2.964180804339 -0.146310305802 -0.449550047344 C 3.141056124951 -0.230114955651 0.858906740687 C -3.141299999477 0.230124009331 0.858893144289 H 1.237066639029 0.611014912148 -1.781007315916 H -1.237011158769 -0.610995158534 -1.781080030936 H 3.790940899802 0.343516411861 -1.134042581927 H -3.790817322395 -0.343469657428 -1.134081752270 H 4.076531028939 -0.384100168949 1.395124091854 H -4.076829046029 0.384095891896 1.395028940190 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000140276900 0.002245815867 0.001048826655 S 0.000107610848 -0.002260961996 0.001006106964 C 0.001975997897 -0.005969641149 -0.001972543257 C -0.001972089661 0.005966236463 -0.001970662648 C -0.000644853525 0.002434078158 0.000923107808 C 0.000678298343 -0.002447517663 0.000884838426 C 0.000275032101 -0.000542599849 -0.000337545807 C -0.000208871614 0.000559273480 -0.000274813099 C -0.000709703198 -0.001395057086 0.000065134083 C 0.000631950319 0.001407472776 0.000098657999 H -0.000180494485 0.000340743438 0.000135460548 H 0.000187266829 -0.000342182522 0.000132346997 H 0.000005069071 0.000322763355 0.000060488871 H 0.000002237766 -0.000320791190 0.000068454502 H 0.000083611798 0.000261567532 0.000050204033 H -0.000090788881 -0.000259179762 0.000054887881 *** Time spent in gradient calculation: 6.84 sec *** * Info * Energy : -1104.3827647508 a.u. * Info * Gradient : 2.738551e-03 a.u. (RMS) * Info * 6.590304e-03 a.u. (Max) * Info * Time : 14.64 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: 631.5792772519 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 241159 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.376821870660 0.0000000000 0.25908243 0.01576840 0.00000000 2 -1104.382839873340 -0.0060180027 0.02149883 0.00104818 0.09240899 3 -1104.382886037728 -0.0000461644 0.02019159 0.00105505 0.03261597 4 -1104.382927502850 -0.0000414651 0.01066157 0.00061939 0.01437903 5 -1104.382944076232 -0.0000165734 0.00247087 0.00012044 0.00678759 6 -1104.382944570801 -0.0000004946 0.00178407 0.00009943 0.00161214 7 -1104.382944952976 -0.0000003822 0.00054512 0.00002520 0.00085904 8 -1104.382944995686 -0.0000000427 0.00010276 0.00000411 0.00031208 9 -1104.382944996875 -0.0000000012 0.00004430 0.00000207 0.00005914 10 -1104.382944997128 -0.0000000003 0.00000661 0.00000030 0.00002020 11 -1104.382944997132 -0.0000000000 0.00000306 0.00000012 0.00000410 12 -1104.382944997134 -0.0000000000 0.00000041 0.00000001 0.00000130 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 8.12 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3829449971 a.u. Electronic Energy : -1735.9622222491 a.u. Nuclear Repulsion Energy : 631.5792772519 a.u. ------------------------------------ Gradient Norm : 0.0000004060 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: -0.34098 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.29) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.26) ( 2 S 3p0 : -0.29) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27620 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.16) ( 8 C 1p-1: 0.16) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25950 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.19) ( 6 C 1p-1: -0.19) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25609 a.u. ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21207 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.20) ( 9 C 1p-1: -0.26) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04874 a.u. ( 1 S 3p-1: -0.31) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.21) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00310 a.u. ( 1 S 3p+1: 0.34) ( 1 S 3p-1: -0.31) ( 2 S 3p+1: -0.34) ( 2 S 3p-1: 0.31) ( 3 C 3s : 0.29) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.23) ( 3 C 2p0 : 0.20) ( 4 C 3s : 0.29) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.20) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.31) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.31) ( 9 C 3s : -0.28) ( 9 C 1p-1: 0.24) ( 9 C 2p-1: 0.33) ( 10 C 3s : -0.28) ( 10 C 1p-1: -0.24) ( 10 C 2p-1: -0.33) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02422 a.u. ( 1 S 3p+1: 0.64) ( 1 S 3p0 : 0.23) ( 2 S 3p+1: -0.64) ( 2 S 3p0 : 0.23) ( 3 C 2s : 0.16) ( 3 C 3s : 0.41) ( 3 C 2p+1: 0.19) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.17) ( 4 C 2s : 0.16) ( 4 C 3s : 0.42) ( 4 C 2p+1: -0.19) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.17) ( 9 C 2s : -0.15) ( 9 C 3s : -0.59) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.15) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.15) ( 10 C 3s : -0.59) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.15) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.19) ( 12 H 2s : 0.19) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04243 a.u. ( 3 C 3s : -0.42) ( 3 C 2p-1: -0.18) ( 4 C 3s : 0.42) ( 4 C 2p-1: -0.18) ( 5 C 1p-1: 0.23) ( 5 C 2p-1: 0.39) ( 5 C 2p0 : 0.24) ( 6 C 1p-1: 0.23) ( 6 C 2p-1: 0.39) ( 6 C 2p0 : -0.24) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.49) ( 7 C 2p0 : -0.16) ( 8 C 1p-1: -0.29) ( 8 C 2p-1: -0.48) ( 8 C 2p0 : 0.16) ( 9 C 1p-1: 0.17) ( 9 C 2p-1: 0.32) ( 10 C 1p-1: 0.17) ( 10 C 2p-1: 0.32) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06495 a.u. ( 1 S 3s : 0.20) ( 1 S 4s : 0.26) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.24) ( 2 S 3s : 0.20) ( 2 S 4s : 0.26) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.24) ( 3 C 3s : 0.18) ( 3 C 2p-1: -0.27) ( 3 C 2p0 : -0.23) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.22) ( 5 C 3s : 0.20) ( 5 C 1p-1: 0.20) ( 5 C 2p-1: 0.44) ( 5 C 2p0 : -0.34) ( 6 C 3s : 0.20) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.44) ( 6 C 2p0 : -0.34) ( 7 C 3s : 0.26) ( 7 C 2p-1: -0.22) ( 7 C 2p0 : -0.20) ( 8 C 3s : 0.26) ( 8 C 2p-1: 0.22) ( 8 C 2p0 : -0.20) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : -0.16) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : -0.16) ( 11 H 2s : -0.71) ( 12 H 2s : -0.71) ( 13 H 2s : -0.47) ( 14 H 2s : -0.47) Ground State Dipole Moment ---------------------------- X : -0.000166 a.u. -0.000423 Debye Y : 0.000029 a.u. 0.000074 Debye Z : -0.289024 a.u. -0.734626 Debye Total : 0.289024 a.u. 0.734626 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 1.642924764788 -0.400264490605 1.691475107714 S -1.642906651966 0.400317033590 1.691512829093 C 0.727924129002 -0.026390534773 0.246785387773 C -0.727993638841 0.026457087774 0.246808113207 C 1.585118975986 0.232549014491 -0.805865327619 C -1.585294922671 -0.232466591240 -0.805782467386 C 2.962088033993 0.125766943569 -0.454742535597 C -2.962375315124 -0.125810336647 -0.455064687600 C 3.149175895711 -0.196011210154 0.866346140353 C -3.149000221066 0.195932676451 0.866102657015 H 1.227228414506 0.517411168656 -1.796188531317 H -1.227311156110 -0.517302737886 -1.796073941998 H 3.783358590303 0.297607491166 -1.152385996934 H -3.783662162750 -0.297661363148 -1.152699961508 H 4.087938527560 -0.326900947930 1.402779342430 H -4.087720852002 0.326795366139 1.402602485649 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000368537410 0.000121044558 -0.000311091322 S -0.000313633176 -0.000099613756 -0.000243244703 C 0.000188411583 -0.004728073968 -0.001010464030 C -0.000170589025 0.004732544439 -0.001004244168 C -0.000442404917 0.000904158114 0.000979129084 C 0.000384176058 -0.000874610007 0.001093123424 C 0.000498207343 -0.000277875496 0.000111797796 C -0.000646298370 0.000249112360 -0.000022600069 C 0.000106915844 0.000377686014 0.000163828508 C 0.000044135443 -0.000399896350 0.000097143282 H -0.000244982754 -0.000094957233 0.000065604662 H 0.000231210819 0.000097930135 0.000074817227 H 0.000045325711 -0.000026284689 0.000032224750 H -0.000060723127 0.000022815311 0.000017573217 H 0.000119055802 0.000317858808 -0.000029029963 H -0.000107309568 -0.000321855206 -0.000040347550 *** Time spent in gradient calculation: 6.94 sec *** * Info * Energy : -1104.3829449971 a.u. * Info * Gradient : 1.818196e-03 a.u. (RMS) * Info * 4.840928e-03 a.u. (Max) * Info * Time : 15.20 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: 632.0465235151 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 241142 points generated in 0.23 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.381135785972 0.0000000000 0.21652816 0.01251521 0.00000000 2 -1104.383009541402 -0.0018737554 0.01609609 0.00083637 0.08217302 3 -1104.383051898064 -0.0000423567 0.01262817 0.00061285 0.02610838 4 -1104.383063185677 -0.0000112876 0.00889023 0.00054652 0.01026602 5 -1104.383073594011 -0.0000104083 0.00235685 0.00014369 0.00470369 6 -1104.383074134462 -0.0000005405 0.00135747 0.00005313 0.00138588 7 -1104.383074387438 -0.0000002530 0.00019850 0.00000865 0.00063897 8 -1104.383074392729 -0.0000000053 0.00007325 0.00000425 0.00015395 9 -1104.383074393300 -0.0000000006 0.00004359 0.00000204 0.00005463 10 -1104.383074393562 -0.0000000003 0.00000516 0.00000026 0.00001916 11 -1104.383074393565 -0.0000000000 0.00000247 0.00000011 0.00000301 12 -1104.383074393565 0.0000000000 0.00000040 0.00000002 0.00000106 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.79 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830743936 a.u. Electronic Energy : -1736.4295979087 a.u. Nuclear Repulsion Energy : 632.0465235151 a.u. ------------------------------------ Gradient Norm : 0.0000004010 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: -0.34082 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.29) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.29) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27743 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26025 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25571 a.u. ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.34) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.20) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21083 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04975 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00415 a.u. ( 1 S 3p+1: 0.37) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.37) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.31) ( 3 C 1p-1: 0.19) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.23) ( 3 C 2p0 : 0.20) ( 4 C 3s : 0.31) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.20) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.31) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.31) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.31) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02237 a.u. ( 1 S 3p+1: 0.62) ( 1 S 3p0 : 0.22) ( 2 S 3p+1: -0.61) ( 2 S 3p0 : 0.22) ( 3 C 2s : 0.16) ( 3 C 3s : 0.40) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.16) ( 4 C 3s : 0.40) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 7 C 2p-1: 0.17) ( 8 C 2p-1: -0.17) ( 9 C 2s : -0.15) ( 9 C 3s : -0.57) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.17) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.57) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.17) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04191 a.u. ( 3 C 3s : -0.38) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.38) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.23) ( 5 C 2p-1: 0.40) ( 5 C 2p0 : 0.21) ( 6 C 1p-1: 0.23) ( 6 C 2p-1: 0.40) ( 6 C 2p0 : -0.21) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.49) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.17) ( 9 C 2p-1: 0.32) ( 10 C 1p-1: 0.17) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06564 a.u. ( 1 S 3s : 0.20) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.24) ( 2 S 3s : 0.20) ( 2 S 4s : 0.25) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.24) ( 3 C 3s : 0.17) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.18) ( 4 C 3s : 0.16) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : -0.18) ( 5 C 3s : 0.30) ( 5 C 1p-1: 0.17) ( 5 C 2p-1: 0.38) ( 5 C 2p0 : -0.41) ( 6 C 3s : 0.30) ( 6 C 1p-1: -0.17) ( 6 C 2p-1: -0.38) ( 6 C 2p0 : -0.41) ( 7 C 3s : 0.35) ( 7 C 2p-1: -0.18) ( 7 C 2p0 : -0.19) ( 8 C 3s : 0.34) ( 8 C 2p-1: 0.18) ( 8 C 2p0 : -0.19) ( 9 C 2p+1: 0.20) ( 10 C 2p+1: -0.20) ( 11 H 2s : -0.84) ( 12 H 2s : -0.84) ( 13 H 2s : -0.55) ( 14 H 2s : -0.54) Ground State Dipole Moment ---------------------------- X : 0.000391 a.u. 0.000994 Debye Y : -0.000036 a.u. -0.000091 Debye Z : -0.295906 a.u. -0.752117 Debye Total : 0.295906 a.u. 0.752117 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 1.640274013974 -0.349639460961 1.705865540233 S -1.640650258996 0.349484099807 1.705612604405 C 0.727240416416 -0.013400338733 0.251194650224 C -0.727384149663 0.013252270405 0.250985427818 C 1.583287914810 0.207101655936 -0.813002779922 C -1.583042183126 -0.207226558898 -0.813492601272 C 2.958671580054 0.114810038866 -0.455273623301 C -2.958174685851 -0.114686559691 -0.454862994186 C 3.146145474064 -0.170352192155 0.874132030470 C -3.146787372922 0.170466951614 0.874376804956 H 1.227917226560 0.452725491665 -1.814659726053 H -1.227804830983 -0.452865035808 -1.815208070689 H 3.780216434249 0.259308454701 -1.158713422951 H -3.779647932221 -0.259116252052 -1.158370775805 H 4.084206760354 -0.297249068248 1.412461772519 H -4.084982472903 0.297416451111 1.412488839219 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000289718977 -0.000309316310 0.000332865531 S 0.000174493740 0.000275112048 0.000203630474 C -0.000054237520 -0.001727990697 0.000296539300 C -0.000022824587 0.001718361528 0.000261524766 C 0.000223462547 0.000102829241 -0.000975051312 C -0.000097314931 -0.000166564015 -0.001271597653 C -0.000324656867 0.000518892873 0.000589809175 C 0.000675074173 -0.000461311724 0.000902178796 C -0.000030129674 0.000583392179 -0.000094382179 C -0.000298887522 -0.000542020239 0.000056937640 H -0.000114096666 -0.000201347041 -0.000128826022 H 0.000145589596 0.000194319269 -0.000154141797 H -0.000063439782 -0.000194468624 -0.000023059150 H 0.000100484217 0.000201380819 0.000009169529 H -0.000024746136 -0.000179232393 -0.000031860145 H 0.000000855891 0.000188000787 -0.000003627778 *** Time spent in gradient calculation: 6.73 sec *** * Info * Energy : -1104.3830743936 a.u. * Info * Gradient : 8.824162e-04 a.u. (RMS) * Info * 1.754089e-03 a.u. (Max) * Info * Time : 14.76 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: 631.6149148311 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 241162 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.380509563976 0.0000000000 0.14895632 0.00928955 0.00000000 2 -1104.383041317246 -0.0025317533 0.01141986 0.00046398 0.05666886 3 -1104.383049842893 -0.0000085256 0.01236081 0.00055155 0.01594871 4 -1104.383066191463 -0.0000163486 0.00496387 0.00022119 0.00672909 5 -1104.383068951912 -0.0000027604 0.00215899 0.00012410 0.00315501 6 -1104.383069497148 -0.0000005452 0.00097530 0.00005226 0.00130226 7 -1104.383069619692 -0.0000001225 0.00030158 0.00001768 0.00053938 8 -1104.383069633080 -0.0000000134 0.00005373 0.00000261 0.00016013 9 -1104.383069633451 -0.0000000004 0.00001644 0.00000058 0.00002905 10 -1104.383069633487 -0.0000000000 0.00000379 0.00000015 0.00001011 11 -1104.383069633488 -0.0000000000 0.00000255 0.00000012 0.00000277 12 -1104.383069633489 -0.0000000000 0.00000032 0.00000001 0.00000117 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.75 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830696335 a.u. Electronic Energy : -1735.9979844646 a.u. Nuclear Repulsion Energy : 631.6149148311 a.u. ------------------------------------ Gradient Norm : 0.0000003205 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: -0.34045 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.30) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.29) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27822 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26055 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25542 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21053 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05015 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.29) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00491 a.u. ( 1 S 3p+1: 0.37) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.37) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.31) ( 3 C 1p-1: 0.19) ( 3 C 2p-1: 0.23) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.31) ( 4 C 1p-1: -0.19) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.31) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.31) ( 9 C 3s : -0.31) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.31) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.33) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02155 a.u. ( 1 S 3p+1: 0.62) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.62) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.41) ( 3 C 2p+1: 0.19) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.42) ( 4 C 2p+1: -0.19) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.16) ( 6 C 3s : -0.16) ( 7 C 2p-1: 0.16) ( 8 C 2p-1: -0.17) ( 9 C 2s : -0.15) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.18) ( 9 C 2p0 : -0.16) ( 10 C 2s : -0.15) ( 10 C 3s : -0.58) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.18) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04166 a.u. ( 3 C 3s : -0.33) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.33) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.17) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.17) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06580 a.u. ( 1 S 3s : 0.20) ( 1 S 4s : 0.25) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.25) ( 2 S 3s : 0.20) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.25) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.17) ( 4 C 3s : 0.15) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.17) ( 5 C 3s : 0.33) ( 5 C 1p-1: 0.15) ( 5 C 2p-1: 0.34) ( 5 C 2p0 : -0.43) ( 6 C 3s : 0.34) ( 6 C 1p-1: -0.15) ( 6 C 2p-1: -0.35) ( 6 C 2p0 : -0.43) ( 7 C 3s : 0.37) ( 7 C 2p-1: -0.16) ( 7 C 2p0 : -0.19) ( 8 C 3s : 0.38) ( 8 C 2p-1: 0.16) ( 8 C 2p0 : -0.19) ( 9 C 2p+1: 0.21) ( 10 C 2p+1: -0.21) ( 11 H 2s : -0.88) ( 12 H 2s : -0.88) ( 13 H 2s : -0.57) ( 14 H 2s : -0.58) Ground State Dipole Moment ---------------------------- X : -0.001042 a.u. -0.002650 Debye Y : 0.000103 a.u. 0.000262 Debye Z : -0.303230 a.u. -0.770733 Debye Total : 0.303231 a.u. 0.770737 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 1.655137623333 -0.313816001986 1.718763649442 S -1.654580730797 0.314057773814 1.719286332042 C 0.727542661560 -0.003542230963 0.267749831187 C -0.727402423753 0.003909581391 0.268248456530 C 1.578530149215 0.197296603643 -0.804478985452 C -1.579325525467 -0.196910304719 -0.803349201910 C 2.957689230096 0.103667692086 -0.462772826525 C -2.959155841687 -0.103959042720 -0.464187208038 C 3.154585008684 -0.161452578589 0.869508098364 C -3.153240797766 0.161123127696 0.868531244657 H 1.216739766742 0.426721722139 -1.807472358840 H -1.217077805718 -0.426218914311 -1.806162737632 H 3.772649764821 0.233592090815 -1.176761108436 H -3.774218394331 -0.233982231462 -1.178123397120 H 4.096298537243 -0.284906851889 1.402155398695 H -4.094670715827 0.284442708249 1.401632832225 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000200197705 0.000385475222 -0.000257216630 S 0.000499361532 -0.000311586896 0.000075122086 C -0.001075263982 -0.000322081602 0.000401807324 C 0.001289900931 0.000348436848 0.000507812720 C 0.000613530825 -0.000247859537 0.000939182729 C -0.000963874286 0.000408478013 0.001725292101 C 0.000698310220 0.000425851618 -0.000589672663 C -0.001600421904 -0.000570256459 -0.001414003014 C -0.000101516194 0.000288058770 -0.000317031337 C 0.000959411259 -0.000387730881 -0.000713439975 H 0.000081271977 -0.000088240879 0.000090851879 H -0.000166058282 0.000106798277 0.000159796103 H 0.000117589764 -0.000117869288 -0.000062807574 H -0.000215356439 0.000102976389 -0.000149215465 H -0.000026621064 -0.000312075408 -0.000174285706 H 0.000090245363 0.000291534996 -0.000250858077 *** Time spent in gradient calculation: 6.49 sec *** * Info * Energy : -1104.3830696335 a.u. * Info * Gradient : 1.049486e-03 a.u. (RMS) * Info * 2.210418e-03 a.u. (Max) * Info * Time : 14.39 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: 631.7386299616 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 241153 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383432161759 0.0000000000 0.03866063 0.00213093 0.00000000 2 -1104.383082754418 0.0003494073 0.00662939 0.00034287 0.01785986 3 -1104.383078385602 0.0000043688 0.00932662 0.00040386 0.00786549 4 -1104.383089670904 -0.0000112853 0.00092468 0.00003663 0.00386656 5 -1104.383089690914 -0.0000000200 0.00086924 0.00004260 0.00087862 6 -1104.383089797161 -0.0000001062 0.00016982 0.00000771 0.00043444 7 -1104.383089799244 -0.0000000021 0.00012196 0.00000656 0.00012775 8 -1104.383089801264 -0.0000000020 0.00002756 0.00000171 0.00006084 9 -1104.383089801363 -0.0000000001 0.00000972 0.00000043 0.00001445 10 -1104.383089801376 -0.0000000000 0.00000235 0.00000008 0.00000449 11 -1104.383089801375 0.0000000000 0.00000088 0.00000003 0.00000131 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.18 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830898014 a.u. Electronic Energy : -1736.1217197630 a.u. Nuclear Repulsion Energy : 631.7386299616 a.u. ------------------------------------ Gradient Norm : 0.0000008807 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: -0.34005 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.29) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27839 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26048 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25526 a.u. ( 1 S 2p-1: -0.25) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21067 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05035 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00534 a.u. ( 1 S 3p+1: 0.37) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.37) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.31) ( 3 C 1p-1: 0.19) ( 3 C 2p-1: 0.23) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.31) ( 4 C 1p-1: -0.19) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.31) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.31) ( 9 C 3s : -0.31) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.33) ( 10 C 3s : -0.31) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02159 a.u. ( 1 S 3p+1: 0.62) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.62) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.42) ( 3 C 2p+1: 0.19) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.41) ( 4 C 2p+1: -0.19) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.16) ( 6 C 3s : -0.16) ( 7 C 2p-1: 0.17) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.57) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.18) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.57) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.18) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04172 a.u. ( 3 C 3s : -0.33) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.33) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.17) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06591 a.u. ( 1 S 3s : 0.20) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.25) ( 2 S 3s : 0.20) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.25) ( 3 C 3s : 0.15) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.16) ( 4 C 3s : 0.15) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.17) ( 5 C 3s : 0.34) ( 5 C 2p-1: 0.34) ( 5 C 2p0 : -0.44) ( 6 C 3s : 0.34) ( 6 C 2p-1: -0.34) ( 6 C 2p0 : -0.44) ( 7 C 3s : 0.38) ( 7 C 2p-1: -0.15) ( 7 C 2p0 : -0.18) ( 8 C 3s : 0.38) ( 8 C 2p-1: 0.15) ( 8 C 2p0 : -0.18) ( 9 C 2p+1: 0.21) ( 10 C 2p+1: -0.21) ( 11 H 2s : -0.89) ( 12 H 2s : -0.89) ( 13 H 2s : -0.58) ( 14 H 2s : -0.57) Ground State Dipole Moment ---------------------------- X : 0.000528 a.u. 0.001343 Debye Y : -0.000041 a.u. -0.000105 Debye Z : -0.302184 a.u. -0.768076 Debye Total : 0.302185 a.u. 0.768077 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 1.652721931299 -0.309596701865 1.717989269707 S -1.653164089745 0.309461253429 1.717646050423 C 0.727530695702 -0.004829619587 0.263696816407 C -0.727740098314 0.004622868428 0.263377321676 C 1.578852085582 0.193085459044 -0.808295362113 C -1.578521151970 -0.193279260370 -0.808996922821 C 2.956562056592 0.098316866882 -0.460680033914 C -2.955885368824 -0.098141188756 -0.460108337010 C 3.154344644386 -0.159844681836 0.872925589844 C -3.155143071701 0.159996492318 0.873276498905 H 1.219537849896 0.421643624561 -1.812425876290 H -1.219400596046 -0.421864709188 -1.813213717039 H 3.772793587328 0.228557748395 -1.173060032344 H -3.772048445386 -0.228290976462 -1.172542465322 H 4.095498510013 -0.274923836224 1.408573707546 H -4.096461159755 0.275115703052 1.408667390301 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000230526014 0.000421979330 -0.000533179064 S -0.000380591830 -0.000453533951 -0.000693411060 C -0.000401759148 -0.000478873405 -0.000202198972 C 0.000276089753 0.000465651700 -0.000264757889 C -0.000041168750 0.000158378088 0.000035783788 C 0.000213419880 -0.000244342056 -0.000377043185 C -0.000444627271 -0.000266998608 0.000307660552 C 0.000914110401 0.000342958265 0.000730993955 C 0.000820197757 0.000163467888 0.000276835196 C -0.001249254569 -0.000116987830 0.000476699027 H -0.000027916835 0.000034698516 0.000032536625 H 0.000071324286 -0.000043715765 -0.000004862216 H -0.000008663521 -0.000043841292 0.000051514758 H 0.000059491112 0.000051999207 0.000095107290 H 0.000048860712 -0.000118379172 -0.000000031533 H -0.000080187704 0.000127583078 0.000040317964 *** Time spent in gradient calculation: 6.69 sec *** * Info * Energy : -1104.3830898014 a.u. * Info * Gradient : 6.574897e-04 a.u. (RMS) * Info * 1.342224e-03 a.u. (Max) * Info * Time : 14.04 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: 632.0645140246 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 241130 points generated in 0.16 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383361746970 0.0000000000 0.04107748 0.00209787 0.00000000 2 -1104.383083206150 0.0002785408 0.00671218 0.00030673 0.01710406 3 -1104.383069828139 0.0000133780 0.01227521 0.00059503 0.00823421 4 -1104.383089447628 -0.0000196195 0.00184278 0.00011507 0.00515105 5 -1104.383089807511 -0.0000003599 0.00093093 0.00005659 0.00109896 6 -1104.383089923031 -0.0000001155 0.00017807 0.00000864 0.00042269 7 -1104.383089924722 -0.0000000017 0.00013908 0.00000785 0.00015255 8 -1104.383089927670 -0.0000000029 0.00001681 0.00000078 0.00007528 9 -1104.383089927708 -0.0000000000 0.00000496 0.00000018 0.00001033 10 -1104.383089927711 -0.0000000000 0.00000200 0.00000008 0.00000272 11 -1104.383089927713 -0.0000000000 0.00000049 0.00000001 0.00000102 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.18 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830899277 a.u. Electronic Energy : -1736.4476039523 a.u. Nuclear Repulsion Energy : 632.0645140246 a.u. ------------------------------------ Gradient Norm : 0.0000004945 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: -0.34072 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.29) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.29) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27810 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26067 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25542 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21033 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05024 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00501 a.u. ( 1 S 3p+1: 0.39) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.39) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.32) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.32) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.33) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.33) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02112 a.u. ( 1 S 3p+1: 0.60) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.60) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.40) ( 3 C 1p-1: -0.15) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.24) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.40) ( 4 C 1p-1: 0.15) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.24) ( 4 C 2p0 : 0.16) ( 7 C 2p-1: 0.18) ( 8 C 2p-1: -0.18) ( 9 C 3s : -0.56) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.19) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.56) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.19) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04169 a.u. ( 3 C 3s : -0.34) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.34) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.17) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.17) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06605 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.24) ( 2 S 3s : 0.19) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.24) ( 3 C 3s : 0.15) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.16) ( 4 C 3s : 0.15) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.16) ( 5 C 3s : 0.35) ( 5 C 2p-1: 0.34) ( 5 C 2p0 : -0.44) ( 6 C 3s : 0.35) ( 6 C 2p-1: -0.34) ( 6 C 2p0 : -0.44) ( 7 C 3s : 0.39) ( 7 C 2p0 : -0.18) ( 8 C 3s : 0.39) ( 8 C 2p0 : -0.18) ( 9 C 2p+1: 0.21) ( 10 C 2p+1: -0.21) ( 11 H 2s : -0.90) ( 12 H 2s : -0.89) ( 13 H 2s : -0.58) ( 14 H 2s : -0.58) Ground State Dipole Moment ---------------------------- X : -0.000018 a.u. -0.000047 Debye Y : -0.000003 a.u. -0.000008 Debye Z : -0.297074 a.u. -0.755086 Debye Total : 0.297074 a.u. 0.755086 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 1.644099781981 -0.314263659342 1.716866555589 S -1.644216431748 0.314234226717 1.716846365451 C 0.727533026166 -0.008185819277 0.257458883474 C -0.727573618176 0.008208807484 0.257479044431 C 1.581189009877 0.189502373249 -0.812826600994 C -1.581237860119 -0.189463883951 -0.812803053286 C 2.957566067043 0.098404483468 -0.458957218761 C -2.957658798615 -0.098394567176 -0.459083004330 C 3.147121854477 -0.159416505759 0.875999449134 C -3.147194976953 0.159387746007 0.875883699590 H 1.224819416289 0.418340828394 -1.818017524938 H -1.224815042660 -0.418278106290 -1.817979023518 H 3.777292769458 0.231926962231 -1.166717970093 H -3.777353907902 -0.231928952612 -1.166881689139 H 4.086084771679 -0.268953970237 1.416568728512 H -4.086172071405 0.268907310092 1.416431395676 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000207901898 0.000013120029 0.000636125401 S 0.000213183685 -0.000013520916 0.000638152539 C 0.000570470511 -0.000804146930 0.000094558720 C -0.000549473160 0.000805511612 0.000104961387 C 0.000030213464 0.000042454256 -0.000489621846 C -0.000037801234 -0.000037713314 -0.000456257203 C -0.000027113613 -0.000091201844 -0.000136969331 C -0.000004032396 0.000089677438 -0.000162471995 C -0.000579516044 0.000189040370 -0.000069966447 C 0.000597558982 -0.000192147325 -0.000080160385 H 0.000004877581 0.000034633451 -0.000058384247 H -0.000007084585 -0.000033960247 -0.000055148685 H -0.000028586407 0.000027936038 -0.000042452166 H 0.000024626966 -0.000029290569 -0.000044677902 H -0.000062134803 0.000046136599 0.000047158155 H 0.000062719690 -0.000046529463 0.000044263679 *** Time spent in gradient calculation: 6.63 sec *** * Info * Energy : -1104.3830899277 a.u. * Info * Gradient : 5.104149e-04 a.u. (RMS) * Info * 9.904697e-04 a.u. (Max) * Info * Time : 14.00 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: 631.8748821954 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 241173 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382617526455 0.0000000000 0.02017916 0.00102259 0.00000000 2 -1104.383094746262 -0.0004772198 0.00313161 0.00015699 0.00823055 3 -1104.383091983879 0.0000027624 0.00566470 0.00027866 0.00362201 4 -1104.383096079255 -0.0000040954 0.00081398 0.00005239 0.00231442 5 -1104.383096144753 -0.0000000655 0.00047349 0.00002916 0.00055461 6 -1104.383096174661 -0.0000000299 0.00011431 0.00000577 0.00022411 7 -1104.383096175819 -0.0000000012 0.00006995 0.00000416 0.00008655 8 -1104.383096176574 -0.0000000008 0.00000865 0.00000048 0.00003841 9 -1104.383096176583 -0.0000000000 0.00000204 0.00000008 0.00000527 10 -1104.383096176585 -0.0000000000 0.00000077 0.00000003 0.00000131 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.28 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830961766 a.u. Electronic Energy : -1736.2579783720 a.u. Nuclear Repulsion Energy : 631.8748821954 a.u. ------------------------------------ Gradient Norm : 0.0000007738 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: -0.34039 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.30) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27831 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26060 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25533 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21045 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05030 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00518 a.u. ( 1 S 3p+1: 0.38) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.38) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.32) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.32) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.31) ( 9 C 3s : -0.33) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.33) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02133 a.u. ( 1 S 3p+1: 0.61) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.61) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.41) ( 3 C 1p-1: -0.15) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.41) ( 4 C 1p-1: 0.15) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.15) ( 6 C 3s : -0.15) ( 7 C 2p-1: 0.17) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.56) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.19) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.56) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.19) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04171 a.u. ( 3 C 3s : -0.33) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.33) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.17) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.17) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06599 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.25) ( 2 S 3s : 0.19) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.25) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.16) ( 4 C 3s : 0.15) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.16) ( 5 C 3s : 0.35) ( 5 C 2p-1: 0.34) ( 5 C 2p0 : -0.44) ( 6 C 3s : 0.35) ( 6 C 2p-1: -0.34) ( 6 C 2p0 : -0.44) ( 7 C 3s : 0.39) ( 7 C 2p0 : -0.18) ( 8 C 3s : 0.39) ( 8 C 2p0 : -0.18) ( 9 C 2p+1: 0.21) ( 10 C 2p+1: -0.21) ( 11 H 2s : -0.89) ( 12 H 2s : -0.89) ( 13 H 2s : -0.58) ( 14 H 2s : -0.58) Ground State Dipole Moment ---------------------------- X : -0.000039 a.u. -0.000099 Debye Y : 0.000003 a.u. 0.000008 Debye Z : -0.299342 a.u. -0.760851 Debye Total : 0.299342 a.u. 0.760851 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 1.648812960778 -0.310901204152 1.718128652284 S -1.648903219775 0.310873367609 1.718111386268 C 0.727560965377 -0.007944523282 0.261016176465 C -0.727619681573 0.007959799977 0.261019812065 C 1.580202385846 0.188637980838 -0.810205571258 C -1.580272721459 -0.188601112496 -0.810201014342 C 2.957552462785 0.097936754255 -0.459789933650 C -2.957665234701 -0.097933300082 -0.459940611566 C 3.150972763168 -0.159372464214 0.874613205961 C -3.151005619928 0.159347272179 0.874480042488 H 1.222111391933 0.415972002635 -1.815080629620 H -1.222130605984 -0.415911254354 -1.815061350925 H 3.775417157673 0.230191140904 -1.169930865083 H -3.775511661860 -0.230192650278 -1.170105661853 H 4.091146619754 -0.269692751385 1.412941080770 H -4.091183343955 0.269658086334 1.412800055414 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000000853129 0.000269179358 0.000058881646 S 0.000012027060 -0.000267140750 0.000072981732 C -0.000010763822 -0.000886728006 -0.000050139018 C 0.000022857341 0.000888382838 -0.000045008919 C -0.000002468922 -0.000040403346 -0.000030557187 C -0.000012177402 0.000047102444 0.000005047082 C 0.000007718072 0.000009647865 0.000008944476 C -0.000048224665 -0.000014791221 -0.000027147931 C 0.000002509388 0.000039331964 -0.000008182206 C 0.000033232833 -0.000043368451 -0.000025685480 H -0.000008112061 0.000015586726 0.000002767346 H 0.000004525649 -0.000014821301 0.000006013619 H 0.000001291194 0.000017549683 0.000003571463 H -0.000005840507 -0.000019034349 -0.000000072234 H -0.000000959696 0.000005371112 0.000001180159 H 0.000003543280 -0.000005867211 -0.000002259802 *** Time spent in gradient calculation: 6.56 sec *** * Info * Energy : -1104.3830961766 a.u. * Info * Gradient : 3.305855e-04 a.u. (RMS) * Info * 8.898159e-04 a.u. (Max) * Info * Time : 13.00 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: 631.8767380292 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 241167 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383072128399 0.0000000000 0.01851239 0.00113314 0.00000000 2 -1104.383094919368 -0.0000227910 0.00129353 0.00006725 0.00704587 3 -1104.383095252455 -0.0000003331 0.00079607 0.00003815 0.00214415 4 -1104.383095306638 -0.0000000542 0.00049407 0.00002562 0.00079008 5 -1104.383095336051 -0.0000000294 0.00020812 0.00001444 0.00030132 6 -1104.383095340668 -0.0000000046 0.00011261 0.00000631 0.00012295 7 -1104.383095342389 -0.0000000017 0.00001458 0.00000062 0.00004847 8 -1104.383095342408 -0.0000000000 0.00000883 0.00000045 0.00001000 9 -1104.383095342419 -0.0000000000 0.00000206 0.00000008 0.00000451 10 -1104.383095342421 -0.0000000000 0.00000056 0.00000002 0.00000133 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.31 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830953424 a.u. Electronic Energy : -1736.2598333716 a.u. Nuclear Repulsion Energy : 631.8767380292 a.u. ------------------------------------ Gradient Norm : 0.0000005626 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: -0.34035 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.30) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27839 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26064 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25529 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21041 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05036 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00529 a.u. ( 1 S 3p+1: 0.39) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.39) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.32) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.32) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.31) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.33) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.33) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02118 a.u. ( 1 S 3p+1: 0.61) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.61) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.41) ( 3 C 1p-1: -0.15) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.41) ( 4 C 1p-1: 0.15) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.15) ( 6 C 3s : -0.15) ( 7 C 2p-1: 0.17) ( 8 C 2p-1: -0.17) ( 9 C 3s : -0.56) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.19) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.56) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.19) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04167 a.u. ( 3 C 3s : -0.33) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.33) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.18) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06600 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.25) ( 2 S 3s : 0.19) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.25) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.16) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.16) ( 5 C 3s : 0.35) ( 5 C 2p-1: 0.33) ( 5 C 2p0 : -0.44) ( 6 C 3s : 0.35) ( 6 C 2p-1: -0.33) ( 6 C 2p0 : -0.44) ( 7 C 3s : 0.39) ( 7 C 2p0 : -0.18) ( 8 C 3s : 0.39) ( 8 C 2p0 : -0.18) ( 9 C 2p+1: 0.22) ( 10 C 2p+1: -0.22) ( 11 H 2s : -0.90) ( 12 H 2s : -0.90) ( 13 H 2s : -0.59) ( 14 H 2s : -0.59) Ground State Dipole Moment ---------------------------- X : 0.000073 a.u. 0.000185 Debye Y : -0.000004 a.u. -0.000009 Debye Z : -0.300139 a.u. -0.762877 Debye Total : 0.300139 a.u. 0.762877 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 1.649412467100 -0.306152422766 1.719695135695 S -1.649570492939 0.306119312926 1.719608483183 C 0.727541271647 -0.006424002859 0.262311121325 C -0.727636178243 0.006398044584 0.262244345764 C 1.579888567206 0.187556856913 -0.809642099673 C -1.579880778489 -0.187563683649 -0.809787873802 C 2.957355045597 0.096550343344 -0.459925956368 C -2.957309393484 -0.096517799863 -0.459933624041 C 3.151220555702 -0.157546032018 0.875040936634 C -3.151401958566 0.157551599325 0.875004573355 H 1.221601413752 0.411947199766 -1.815097641375 H -1.221592788541 -0.411940758227 -1.815249231941 H 3.774897318356 0.226143232117 -1.170933718942 H -3.774825439606 -0.226094268694 -1.170969018611 H 4.091555652942 -0.267229845798 1.413206352717 H -4.091772234529 0.267229460995 1.413114802906 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000019728697 0.000281550563 0.000055262210 S 0.000000716878 -0.000284526309 0.000036039458 C -0.000035009339 -0.000649121016 -0.000039526763 C 0.000016147777 0.000646721945 -0.000049329139 C 0.000027315000 0.000012600315 0.000041150164 C -0.000004911877 -0.000023769054 -0.000015182604 C 0.000028336159 -0.000044698263 -0.000055980398 C 0.000034059477 0.000055086675 -0.000000378406 C -0.000019889718 0.000054434242 -0.000012380403 C -0.000035646479 -0.000049253601 0.000013906207 H 0.000007275395 0.000011709277 0.000005550912 H -0.000001547836 -0.000012812302 0.000000368986 H 0.000005664197 -0.000003136512 -0.000006548991 H 0.000001148926 0.000004011167 -0.000000892593 H -0.000005581035 -0.000008162309 -0.000003556933 H 0.000001630255 0.000009370294 0.000001967273 *** Time spent in gradient calculation: 6.70 sec *** * Info * Energy : -1104.3830953424 a.u. * Info * Gradient : 2.539319e-04 a.u. (RMS) * Info * 6.512650e-04 a.u. (Max) * Info * Time : 13.16 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: 631.8817807251 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 241168 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383079678491 0.0000000000 0.00347145 0.00021506 0.00000000 2 -1104.383094479129 -0.0000148006 0.00038734 0.00001653 0.00157812 3 -1104.383094469554 0.0000000096 0.00053562 0.00002146 0.00050961 4 -1104.383094505690 -0.0000000361 0.00010984 0.00000531 0.00023099 5 -1104.383094506315 -0.0000000006 0.00008847 0.00000524 0.00008796 6 -1104.383094507373 -0.0000000011 0.00001703 0.00000085 0.00004054 7 -1104.383094507396 -0.0000000000 0.00001129 0.00000052 0.00001225 8 -1104.383094507414 -0.0000000000 0.00000153 0.00000005 0.00000530 9 -1104.383094507415 -0.0000000000 0.00000054 0.00000002 0.00000100 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 6.05 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830945074 a.u. Electronic Energy : -1736.2648752325 a.u. Nuclear Repulsion Energy : 631.8817807251 a.u. ------------------------------------ Gradient Norm : 0.0000005375 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: -0.34034 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.30) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27841 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26065 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.20) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25528 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21040 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05037 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00530 a.u. ( 1 S 3p+1: 0.39) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.39) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.32) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.32) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.33) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.33) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02117 a.u. ( 1 S 3p+1: 0.61) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.61) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.41) ( 3 C 1p-1: -0.15) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.41) ( 4 C 1p-1: 0.15) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.15) ( 6 C 3s : -0.15) ( 7 C 2p-1: 0.18) ( 8 C 2p-1: -0.18) ( 9 C 3s : -0.56) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.19) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.56) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.19) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04168 a.u. ( 3 C 3s : -0.33) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.33) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.18) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06599 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.25) ( 2 S 3s : 0.19) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.25) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.16) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.16) ( 5 C 3s : 0.35) ( 5 C 2p-1: 0.33) ( 5 C 2p0 : -0.44) ( 6 C 3s : 0.35) ( 6 C 2p-1: -0.33) ( 6 C 2p0 : -0.44) ( 7 C 3s : 0.39) ( 7 C 2p0 : -0.18) ( 8 C 3s : 0.39) ( 8 C 2p0 : -0.18) ( 9 C 2p+1: 0.22) ( 10 C 2p+1: -0.22) ( 11 H 2s : -0.90) ( 12 H 2s : -0.90) ( 13 H 2s : -0.59) ( 14 H 2s : -0.59) Ground State Dipole Moment ---------------------------- X : -0.000140 a.u. -0.000355 Debye Y : 0.000016 a.u. 0.000041 Debye Z : -0.300146 a.u. -0.762895 Debye Total : 0.300146 a.u. 0.762895 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 1.649414843819 -0.305479464449 1.720066415781 S -1.649444214537 0.305480762865 1.720103795682 C 0.727576904180 -0.006404106568 0.262464872803 C -0.727609801935 0.006456422785 0.262526765645 C 1.579801709390 0.187037702004 -0.809663090338 C -1.579942464578 -0.186965734412 -0.809532422733 C 2.957157021372 0.096500461137 -0.459361147305 C -2.957408174214 -0.096528629806 -0.459638059075 C 3.151341307234 -0.157453643396 0.875582079434 C -3.151239436312 0.157395374262 0.875363907097 H 1.221619690521 0.410757404416 -1.815314271630 H -1.221666213321 -0.410651653599 -1.815151374043 H 3.774728159843 0.225981749573 -1.170342108744 H -3.774969314516 -0.226016031569 -1.170640911847 H 4.091707503418 -0.266821275315 1.413769487631 H -4.091581596099 0.266737157109 1.413587861354 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000027230797 0.000304655120 0.000030542793 S 0.000013746955 -0.000295796321 0.000074193311 C 0.000018027713 -0.000637164120 -0.000068035921 C 0.000017826442 0.000640890449 -0.000050207773 C -0.000032708527 -0.000001183956 -0.000093935176 C -0.000014717308 0.000023412139 0.000021073693 C -0.000098005247 -0.000003559678 0.000080977269 C -0.000031910700 -0.000015910520 -0.000035633720 C 0.000085325486 -0.000011461358 0.000035596578 C 0.000032638188 -0.000001551280 -0.000019969346 H -0.000007643678 0.000005841932 -0.000008950507 H -0.000004222819 -0.000003281179 0.000001341788 H -0.000009970673 -0.000000434020 0.000006409635 H -0.000004156906 -0.000001779409 -0.000005568649 H 0.000003979770 -0.000010262235 0.000006879396 H 0.000004597973 0.000007572034 -0.000004255310 *** Time spent in gradient calculation: 6.75 sec *** * Info * Energy : -1104.3830945074 a.u. * Info * Gradient : 2.565169e-04 a.u. (RMS) * Info * 6.431012e-04 a.u. (Max) * Info * Time : 12.96 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: 631.8798110510 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 241170 points generated in 0.21 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383066524144 0.0000000000 0.00172413 0.00012342 0.00000000 2 -1104.383094081197 -0.0000275571 0.00029488 0.00001460 0.00092834 3 -1104.383094068259 0.0000000129 0.00045012 0.00001865 0.00032819 4 -1104.383094094501 -0.0000000262 0.00006472 0.00000342 0.00017754 5 -1104.383094094711 -0.0000000002 0.00005292 0.00000340 0.00004834 6 -1104.383094095095 -0.0000000004 0.00000859 0.00000039 0.00002297 7 -1104.383094095099 -0.0000000000 0.00000675 0.00000033 0.00000657 8 -1104.383094095106 -0.0000000000 0.00000109 0.00000004 0.00000312 9 -1104.383094095105 0.0000000000 0.00000029 0.00000001 0.00000059 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.84 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830940951 a.u. Electronic Energy : -1736.2629051461 a.u. Nuclear Repulsion Energy : 631.8798110510 a.u. ------------------------------------ Gradient Norm : 0.0000002867 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: -0.34035 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.30) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27842 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26066 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25529 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21039 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05037 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00529 a.u. ( 1 S 3p+1: 0.39) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.39) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.32) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.32) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.33) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.33) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02117 a.u. ( 1 S 3p+1: 0.61) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.61) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.41) ( 3 C 1p-1: -0.15) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.41) ( 4 C 1p-1: 0.15) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.15) ( 6 C 3s : -0.15) ( 7 C 2p-1: 0.18) ( 8 C 2p-1: -0.18) ( 9 C 3s : -0.56) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.19) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.56) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.19) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04168 a.u. ( 3 C 3s : -0.33) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.33) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.18) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06599 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.25) ( 2 S 3s : 0.19) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.25) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.16) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.16) ( 5 C 3s : 0.35) ( 5 C 2p-1: 0.33) ( 5 C 2p0 : -0.44) ( 6 C 3s : 0.35) ( 6 C 2p-1: -0.33) ( 6 C 2p0 : -0.44) ( 7 C 3s : 0.39) ( 7 C 2p0 : -0.18) ( 8 C 3s : 0.39) ( 8 C 2p0 : -0.18) ( 9 C 2p+1: 0.22) ( 10 C 2p+1: -0.22) ( 11 H 2s : -0.90) ( 12 H 2s : -0.90) ( 13 H 2s : -0.59) ( 14 H 2s : -0.59) Ground State Dipole Moment ---------------------------- X : 0.000053 a.u. 0.000135 Debye Y : -0.000003 a.u. -0.000007 Debye Z : -0.300091 a.u. -0.762754 Debye Total : 0.300091 a.u. 0.762754 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 1.649342532140 -0.305489554393 1.720466464461 S -1.649494754803 0.305437937390 1.720397073262 C 0.727559729372 -0.006612904928 0.262811932841 C -0.727638519334 0.006593800706 0.262769978700 C 1.579910964160 0.186735896563 -0.809238381750 C -1.579913700723 -0.186733596118 -0.809338990778 C 2.957367199820 0.096564716074 -0.459201468271 C -2.957350936815 -0.096540754234 -0.459232038322 C 3.151168148702 -0.157420493209 0.875789491543 C -3.151329571078 0.157425655650 0.875735525445 H 1.221657993581 0.410255177902 -1.814904657238 H -1.221648320506 -0.410236736453 -1.815006160306 H 3.774959370919 0.226154083068 -1.170147543621 H -3.774913027952 -0.226110840473 -1.170212314267 H 4.091510167028 -0.266549577655 1.414059730232 H -4.091703348112 0.266554491224 1.413953881537 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000005098613 0.000299628923 0.000077114081 S -0.000009536414 -0.000304365878 0.000060118730 C -0.000002138253 -0.000666302804 -0.000056510442 C -0.000005966071 0.000665748407 -0.000060227644 C 0.000003106876 -0.000034335430 0.000007728649 C 0.000013084268 0.000027616178 -0.000026879849 C 0.000030343012 0.000041163833 -0.000017425990 C 0.000011517601 -0.000035494087 0.000021122451 C -0.000031175440 -0.000022103481 -0.000019423194 C -0.000009497366 0.000027543712 -0.000001141342 H 0.000000791712 -0.000001739666 -0.000001249689 H 0.000003087028 0.000000954343 -0.000004192323 H 0.000002672477 0.000004104784 -0.000003718291 H 0.000001846748 -0.000003507438 0.000000421725 H -0.000002113341 -0.000002934768 -0.000004325433 H -0.000000938113 0.000004027760 -0.000000976946 *** Time spent in gradient calculation: 6.67 sec *** * Info * Energy : -1104.3830940951 a.u. * Info * Gradient : 2.617993e-04 a.u. (RMS) * Info * 6.686983e-04 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: 631.8804682091 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 241172 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383095290618 0.0000000000 0.00182169 0.00010558 0.00000000 2 -1104.383093846769 0.0000014438 0.00014002 0.00000714 0.00073578 3 -1104.383093850358 -0.0000000036 0.00009452 0.00000292 0.00022390 4 -1104.383093851136 -0.0000000008 0.00005694 0.00000183 0.00007254 5 -1104.383093851541 -0.0000000004 0.00001460 0.00000064 0.00002633 6 -1104.383093851550 -0.0000000000 0.00001282 0.00000072 0.00001130 7 -1104.383093851573 -0.0000000000 0.00000200 0.00000011 0.00000559 8 -1104.383093851573 0.0000000000 0.00000110 0.00000005 0.00000129 9 -1104.383093851573 0.0000000000 0.00000021 0.00000001 0.00000052 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.95 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830938516 a.u. Electronic Energy : -1736.2635620607 a.u. Nuclear Repulsion Energy : 631.8804682091 a.u. ------------------------------------ Gradient Norm : 0.0000002055 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: -0.34034 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.30) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27842 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26066 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25528 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21039 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05038 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00531 a.u. ( 1 S 3p+1: 0.39) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.39) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.32) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.32) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.33) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.33) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02115 a.u. ( 1 S 3p+1: 0.61) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.61) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.41) ( 3 C 1p-1: -0.15) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.41) ( 4 C 1p-1: 0.15) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.15) ( 6 C 3s : -0.15) ( 7 C 2p-1: 0.18) ( 8 C 2p-1: -0.18) ( 9 C 3s : -0.56) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.19) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.56) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.19) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04167 a.u. ( 3 C 3s : -0.33) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.33) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.18) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06600 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.25) ( 2 S 3s : 0.19) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.25) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.16) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.16) ( 5 C 3s : 0.36) ( 5 C 2p-1: 0.33) ( 5 C 2p0 : -0.44) ( 6 C 3s : 0.36) ( 6 C 2p-1: -0.33) ( 6 C 2p0 : -0.44) ( 7 C 3s : 0.39) ( 7 C 2p0 : -0.18) ( 8 C 3s : 0.39) ( 8 C 2p0 : -0.18) ( 9 C 2p+1: 0.22) ( 10 C 2p+1: -0.22) ( 11 H 2s : -0.90) ( 12 H 2s : -0.90) ( 13 H 2s : -0.59) ( 14 H 2s : -0.59) Ground State Dipole Moment ---------------------------- X : 0.000021 a.u. 0.000054 Debye Y : 0.000002 a.u. 0.000006 Debye Z : -0.300137 a.u. -0.762873 Debye Total : 0.300137 a.u. 0.762873 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 1.649366815562 -0.305169264212 1.720774064833 S -1.649490663321 0.305143218114 1.720716185346 C 0.727556704021 -0.006573059412 0.263083892966 C -0.727639797240 0.006563300634 0.263044218126 C 1.579919760213 0.186683325726 -0.808974381801 C -1.579949545024 -0.186673159725 -0.809059313836 C 2.957360788963 0.096308421837 -0.458941905169 C -2.957386979579 -0.096290754816 -0.459016145908 C 3.151226913293 -0.157127211596 0.876143004929 C -3.151336261638 0.157119086970 0.876061685957 H 1.221696202731 0.410043460079 -1.814684659186 H -1.221704113749 -0.410017280717 -1.814766299009 H 3.774943767166 0.225606173110 -1.169950388812 H -3.774949736976 -0.225571991006 -1.170049460462 H 4.091574415932 -0.266067920859 1.414442748352 H -4.091703793404 0.266050805984 1.414329418773 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000003795586 0.000290934657 0.000057064778 S -0.000000146718 -0.000290894740 0.000054082805 C -0.000008050115 -0.000673281201 -0.000056846007 C 0.000000565068 0.000672524572 -0.000060906137 C 0.000001928443 0.000004117462 0.000010423279 C 0.000003259982 -0.000007233946 -0.000005979559 C 0.000013486414 -0.000005661515 -0.000012299295 C 0.000002809793 0.000008327732 0.000001692229 C -0.000006696109 0.000006899357 -0.000006576506 C -0.000005856209 -0.000005960610 -0.000000161049 H 0.000000862216 0.000000037300 -0.000000083640 H 0.000000557681 -0.000000366365 -0.000001668167 H 0.000001498778 -0.000001641254 -0.000002685437 H 0.000000353147 0.000001955333 -0.000001366431 H -0.000000230659 0.000001682156 -0.000002912364 H -0.000000552749 -0.000001438223 -0.000001337167 *** Time spent in gradient calculation: 6.63 sec *** * Info * Energy : -1104.3830938516 a.u. * Info * Gradient : 2.608853e-04 a.u. (RMS) * Info * 6.757247e-04 a.u. (Max) * Info * Time : 12.73 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: 631.8812175934 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 241173 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383094004736 0.0000000000 0.00079008 0.00004930 0.00000000 2 -1104.383093698399 0.0000003063 0.00006942 0.00000283 0.00029072 3 -1104.383093698782 -0.0000000004 0.00007050 0.00000264 0.00010686 4 -1104.383093699379 -0.0000000006 0.00002346 0.00000075 0.00004160 5 -1104.383093699443 -0.0000000001 0.00001059 0.00000046 0.00001616 6 -1104.383093699454 -0.0000000000 0.00000595 0.00000027 0.00000662 7 -1104.383093699458 -0.0000000000 0.00000155 0.00000009 0.00000289 8 -1104.383093699459 -0.0000000000 0.00000030 0.00000002 0.00000078 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.13 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830936995 a.u. Electronic Energy : -1736.2643112929 a.u. Nuclear Repulsion Energy : 631.8812175934 a.u. ------------------------------------ Gradient Norm : 0.0000002955 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: -0.34034 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.30) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27842 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26066 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25528 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21039 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05038 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00532 a.u. ( 1 S 3p+1: 0.39) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.39) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.32) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.32) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.33) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.33) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02115 a.u. ( 1 S 3p+1: 0.61) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.61) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.41) ( 3 C 1p-1: -0.15) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.41) ( 4 C 1p-1: 0.15) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.15) ( 6 C 3s : -0.15) ( 7 C 2p-1: 0.18) ( 8 C 2p-1: -0.18) ( 9 C 3s : -0.56) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.19) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.56) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.19) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04167 a.u. ( 3 C 3s : -0.33) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.33) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.18) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06600 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.25) ( 2 S 3s : 0.19) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.25) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.16) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.16) ( 5 C 3s : 0.36) ( 5 C 2p-1: 0.33) ( 5 C 2p0 : -0.44) ( 6 C 3s : 0.36) ( 6 C 2p-1: -0.33) ( 6 C 2p0 : -0.44) ( 7 C 3s : 0.39) ( 7 C 2p0 : -0.18) ( 8 C 3s : 0.39) ( 8 C 2p0 : -0.18) ( 9 C 2p+1: 0.22) ( 10 C 2p+1: -0.22) ( 11 H 2s : -0.90) ( 12 H 2s : -0.90) ( 13 H 2s : -0.59) ( 14 H 2s : -0.59) Ground State Dipole Moment ---------------------------- X : 0.000000 a.u. 0.000000 Debye Y : 0.000003 a.u. 0.000007 Debye Z : -0.300155 a.u. -0.762917 Debye Total : 0.300155 a.u. 0.762917 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 1.649380074936 -0.304961590936 1.721325231718 S -1.649498757289 0.304932904047 1.721283549758 C 0.727565523283 -0.006529947174 0.263596005736 C -0.727631559083 0.006532988491 0.263582489371 C 1.579903614925 0.186619266252 -0.808499520592 C -1.579943974383 -0.186596868079 -0.808536733131 C 2.957331039405 0.096271175104 -0.458416280161 C -2.957388244097 -0.096261361622 -0.458515355414 C 3.151241018941 -0.157033405163 0.876688059109 C -3.151330101257 0.157017540733 0.876589082494 H 1.221690795117 0.409820395613 -1.814249800312 H -1.221695840886 -0.409778206669 -1.814278410441 H 3.774910804170 0.225495285712 -1.169440694538 H -3.774943369000 -0.225473294694 -1.169570807903 H 4.091597050766 -0.265885754252 1.414991534208 H -4.091702852623 0.265858062123 1.414865503571 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000000921507 0.000292137030 0.000056339180 S -0.000000206688 -0.000292350503 0.000055895920 C 0.000000823039 -0.000668794934 -0.000062772108 C 0.000003242761 0.000668970915 -0.000060344261 C -0.000003256700 0.000009421060 -0.000003564838 C 0.000001907173 -0.000008261955 0.000002950112 C -0.000002289890 -0.000007796125 -0.000000174998 C -0.000003159459 0.000007013654 -0.000004632181 C 0.000002256804 0.000002212547 -0.000000075581 C 0.000000812824 -0.000002537964 -0.000001789485 H -0.000000065812 -0.000001037241 -0.000002130850 H -0.000000388655 0.000001166591 -0.000001446779 H -0.000000338034 -0.000001675692 -0.000001766607 H -0.000000349319 0.000001641853 -0.000002154098 H 0.000000537147 0.000002226616 -0.000001645097 H -0.000000447074 -0.000002336723 -0.000002242516 *** Time spent in gradient calculation: 6.67 sec *** * Info * Energy : -1104.3830936995 a.u. * Info * Gradient : 2.597974e-04 a.u. (RMS) * Info * 6.717348e-04 a.u. (Max) * Info * Time : 11.95 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: 631.8843053941 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 241167 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383115154292 0.0000000000 0.00186254 0.00012383 0.00000000 2 -1104.383093519129 0.0000216352 0.00023273 0.00000813 0.00085890 3 -1104.383093516362 0.0000000028 0.00030484 0.00001061 0.00031574 4 -1104.383093528397 -0.0000000120 0.00005642 0.00000218 0.00014377 5 -1104.383093528663 -0.0000000003 0.00003770 0.00000187 0.00004663 6 -1104.383093528860 -0.0000000002 0.00000958 0.00000050 0.00001955 7 -1104.383093528869 -0.0000000000 0.00000535 0.00000034 0.00000567 8 -1104.383093528873 -0.0000000000 0.00000107 0.00000005 0.00000255 9 -1104.383093528874 -0.0000000000 0.00000034 0.00000001 0.00000064 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.93 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830935289 a.u. Electronic Energy : -1736.2673989230 a.u. Nuclear Repulsion Energy : 631.8843053941 a.u. ------------------------------------ Gradient Norm : 0.0000003448 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: -0.34033 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.30) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27843 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26066 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.20) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25528 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21039 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05038 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00532 a.u. ( 1 S 3p+1: 0.39) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.39) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.32) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.32) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.33) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.33) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02114 a.u. ( 1 S 3p+1: 0.61) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.61) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.41) ( 3 C 1p-1: -0.15) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.41) ( 4 C 1p-1: 0.15) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.15) ( 6 C 3s : -0.15) ( 7 C 2p-1: 0.18) ( 8 C 2p-1: -0.18) ( 9 C 3s : -0.56) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.19) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.56) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.19) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04167 a.u. ( 3 C 3s : -0.33) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.33) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.18) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06599 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.25) ( 2 S 3s : 0.19) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.25) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.16) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.16) ( 5 C 3s : 0.36) ( 5 C 2p-1: 0.33) ( 5 C 2p0 : -0.45) ( 6 C 3s : 0.36) ( 6 C 2p-1: -0.33) ( 6 C 2p0 : -0.45) ( 7 C 3s : 0.39) ( 7 C 2p0 : -0.18) ( 8 C 3s : 0.39) ( 8 C 2p0 : -0.18) ( 9 C 2p+1: 0.22) ( 10 C 2p+1: -0.22) ( 11 H 2s : -0.90) ( 12 H 2s : -0.90) ( 13 H 2s : -0.59) ( 14 H 2s : -0.59) Ground State Dipole Moment ---------------------------- X : -0.000125 a.u. -0.000319 Debye Y : 0.000018 a.u. 0.000046 Debye Z : -0.300207 a.u. -0.763050 Debye Total : 0.300207 a.u. 0.763050 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 1.649456834280 -0.304343846596 1.727066453966 S -1.649477099912 0.304348191021 1.727083389823 C 0.727571215749 -0.006275969016 0.269259378449 C -0.727638404196 0.006305993041 0.269274036992 C 1.579816447966 0.186746587523 -0.802905812036 C -1.579954252841 -0.186693799117 -0.802855418672 C 2.957192162010 0.096464366363 -0.452625454145 C -2.957412632740 -0.096482747951 -0.452887713591 C 3.151334903646 -0.156668889805 0.882482081564 C -3.151235060939 0.156625580520 0.882274641867 H 1.221652307398 0.409403630508 -1.808797359113 H -1.221713987650 -0.409328419983 -1.808720789933 H 3.774745356296 0.225660343514 -1.163680245206 H -3.774970665050 -0.225671025063 -1.163947921491 H 4.091749311194 -0.265120515753 1.420771200574 H -4.091624576027 0.265058349096 1.420601427174 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000034092083 0.000303397068 0.000035683466 S 0.000005283229 -0.000292797399 0.000084189919 C 0.000028158349 -0.000644958083 -0.000082219711 C -0.000013596542 0.000648037269 -0.000076352345 C -0.000035449430 0.000040682626 -0.000050117116 C -0.000007050500 -0.000023506130 0.000033941881 C -0.000075144180 -0.000018758811 0.000058833045 C -0.000031302292 0.000001872823 -0.000039823922 C 0.000054365832 -0.000031374110 0.000037972176 C 0.000053533026 0.000019833364 -0.000010189817 H -0.000004152703 -0.000011135760 -0.000010874923 H -0.000005865318 0.000012791525 -0.000003925869 H -0.000008406623 -0.000000036592 0.000003611925 H -0.000002788783 -0.000001676290 -0.000007072420 H 0.000007109102 0.000008016206 0.000002581862 H 0.000001246306 -0.000010398375 -0.000005777153 *** Time spent in gradient calculation: 6.51 sec *** * Info * Energy : -1104.3830935289 a.u. * Info * Gradient : 2.580765e-04 a.u. (RMS) * Info * 6.526614e-04 a.u. (Max) * Info * Time : 12.60 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: 631.8843053941 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 241167 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383093528874 0.0000000000 0.00000034 0.00000001 0.00000000 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 1 iterations. Time: 0.60 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3830935289 a.u. Electronic Energy : -1736.2673989230 a.u. Nuclear Repulsion Energy : 631.8843053941 a.u. ------------------------------------ Gradient Norm : 0.0000003448 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: -0.34033 a.u. ( 1 S 4s : 0.17) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.30) ( 2 S 4s : -0.17) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27843 a.u. ( 3 C 1p-1: -0.25) ( 3 C 2p-1: -0.17) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.17) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.18) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26066 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.34) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.20) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25528 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21039 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.15) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05038 a.u. ( 1 S 2p-1: -0.15) ( 1 S 3p-1: -0.31) ( 2 S 2p-1: -0.15) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.25) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.25) ( 9 C 1p-1: 0.25) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00532 a.u. ( 1 S 3p+1: 0.39) ( 1 S 3p-1: -0.30) ( 2 S 3p+1: -0.39) ( 2 S 3p-1: 0.30) ( 3 C 3s : 0.32) ( 3 C 1p-1: 0.18) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.22) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.32) ( 4 C 1p-1: -0.18) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.22) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.21) ( 7 C 2p-1: -0.30) ( 8 C 1p-1: 0.21) ( 8 C 2p-1: 0.30) ( 9 C 3s : -0.33) ( 9 C 1p-1: 0.23) ( 9 C 2p-1: 0.32) ( 10 C 3s : -0.33) ( 10 C 1p-1: -0.23) ( 10 C 2p-1: -0.32) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.02114 a.u. ( 1 S 3p+1: 0.61) ( 1 S 3p0 : 0.21) ( 2 S 3p+1: -0.61) ( 2 S 3p0 : 0.21) ( 3 C 2s : 0.15) ( 3 C 3s : 0.41) ( 3 C 1p-1: -0.15) ( 3 C 2p+1: 0.18) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : 0.16) ( 4 C 2s : 0.15) ( 4 C 3s : 0.41) ( 4 C 1p-1: 0.15) ( 4 C 2p+1: -0.18) ( 4 C 2p-1: 0.23) ( 4 C 2p0 : 0.16) ( 5 C 3s : -0.15) ( 6 C 3s : -0.15) ( 7 C 2p-1: 0.18) ( 8 C 2p-1: -0.18) ( 9 C 3s : -0.56) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: -0.19) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.56) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: 0.19) ( 10 C 2p0 : -0.16) ( 11 H 2s : 0.18) ( 12 H 2s : 0.18) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04167 a.u. ( 3 C 3s : -0.33) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.33) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.41) ( 5 C 2p0 : 0.19) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.41) ( 6 C 2p0 : -0.19) ( 7 C 1p-1: -0.30) ( 7 C 2p-1: -0.50) ( 8 C 1p-1: -0.30) ( 8 C 2p-1: -0.50) ( 9 C 1p-1: 0.18) ( 9 C 2p-1: 0.33) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.33) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06599 a.u. ( 1 S 3s : 0.19) ( 1 S 4s : 0.24) ( 1 S 3p+1: 0.18) ( 1 S 3p0 : -0.25) ( 2 S 3s : 0.19) ( 2 S 4s : 0.24) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.25) ( 3 C 2p-1: -0.21) ( 3 C 2p0 : -0.16) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : -0.16) ( 5 C 3s : 0.36) ( 5 C 2p-1: 0.33) ( 5 C 2p0 : -0.45) ( 6 C 3s : 0.36) ( 6 C 2p-1: -0.33) ( 6 C 2p0 : -0.45) ( 7 C 3s : 0.39) ( 7 C 2p0 : -0.18) ( 8 C 3s : 0.39) ( 8 C 2p0 : -0.18) ( 9 C 2p+1: 0.22) ( 10 C 2p+1: -0.22) ( 11 H 2s : -0.90) ( 12 H 2s : -0.90) ( 13 H 2s : -0.59) ( 14 H 2s : -0.59) Ground State Dipole Moment ---------------------------- X : -0.000125 a.u. -0.000319 Debye Y : 0.000018 a.u. 0.000046 Debye Z : -0.300207 a.u. -0.763050 Debye Total : 0.300207 a.u. 0.763050 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 1.649456834280 -0.304343846596 1.727066453966 S -1.649477099912 0.304348191021 1.727083389823 C 0.727571215749 -0.006275969016 0.269259378449 C -0.727638404196 0.006305993041 0.269274036992 C 1.579816447966 0.186746587523 -0.802905812036 C -1.579954252841 -0.186693799117 -0.802855418672 C 2.957192162010 0.096464366363 -0.452625454145 C -2.957412632740 -0.096482747951 -0.452887713591 C 3.151334903646 -0.156668889805 0.882482081564 C -3.151235060939 0.156625580520 0.882274641867 H 1.221652307398 0.409403630508 -1.808797359113 H -1.221713987650 -0.409328419983 -1.808720789933 H 3.774745356296 0.225660343514 -1.163680245206 H -3.774970665050 -0.225671025063 -1.163947921491 H 4.091749311194 -0.265120515753 1.420771200574 H -4.091624576027 0.265058349096 1.420601427174 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000034092141 0.000303397068 0.000035683466 S 0.000005283229 -0.000292797399 0.000084189919 C 0.000028158349 -0.000644958083 -0.000082219711 C -0.000013596542 0.000648037269 -0.000076352345 C -0.000035449430 0.000040682626 -0.000050117116 C -0.000007050500 -0.000023506130 0.000033941881 C -0.000075144180 -0.000018758811 0.000058833045 C -0.000031302292 0.000001872823 -0.000039823922 C 0.000054365832 -0.000031374110 0.000037972176 C 0.000053533026 0.000019833364 -0.000010189817 H -0.000004152703 -0.000011135760 -0.000010874923 H -0.000005865318 0.000012791525 -0.000003925869 H -0.000008406623 -0.000000036592 0.000003611925 H -0.000002788783 -0.000001676290 -0.000007072420 H 0.000007109102 0.000008016206 0.000002581862 H 0.000001246306 -0.000010398375 -0.000005777153 *** Time spent in gradient calculation: 6.70 sec *** * Info * Energy : -1104.3830935289 a.u. * Info * Gradient : 2.580765e-04 a.u. (RMS) * Info * 6.526614e-04 a.u. (Max) * Info * Time : 7.46 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: 632.3219651004 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 241083 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.372558492348 0.0000000000 0.40350298 0.02619793 0.00000000 2 -1104.382453659546 -0.0098951672 0.03365057 0.00128768 0.14069906 3 -1104.382391121119 0.0000625384 0.04645569 0.00267173 0.05241274 4 -1104.382665196037 -0.0002740749 0.01553843 0.00090745 0.02604474 5 -1104.382694945807 -0.0000297498 0.00492336 0.00027693 0.00874419 6 -1104.382697499357 -0.0000025536 0.00250508 0.00010587 0.00277060 7 -1104.382698300734 -0.0000008014 0.00063696 0.00002832 0.00113183 8 -1104.382698349750 -0.0000000490 0.00018327 0.00001015 0.00032699 9 -1104.382698354398 -0.0000000046 0.00006496 0.00000396 0.00013168 10 -1104.382698355077 -0.0000000007 0.00000797 0.00000027 0.00004140 11 -1104.382698355084 -0.0000000000 0.00000381 0.00000016 0.00000497 12 -1104.382698355085 -0.0000000000 0.00000058 0.00000002 0.00000158 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.73 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3826983551 a.u. Electronic Energy : -1736.7046634555 a.u. Nuclear Repulsion Energy : 632.3219651004 a.u. ------------------------------------ Gradient Norm : 0.0000005756 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: -0.33948 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.27) ( 1 S 3p0 : 0.30) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28023 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26145 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25454 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20923 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.21) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05152 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.22) ( 5 C 2p-1: -0.26) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.26) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00724 a.u. ( 1 S 3p+1: 0.46) ( 1 S 3p-1: -0.26) ( 1 S 3p0 : 0.15) ( 2 S 3p+1: -0.46) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : 0.15) ( 3 C 3s : 0.35) ( 3 C 1p-1: 0.17) ( 3 C 1p0 : 0.15) ( 3 C 2p+1: 0.16) ( 3 C 2p-1: 0.21) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.35) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.15) ( 4 C 2p+1: -0.16) ( 4 C 2p-1: -0.21) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.20) ( 7 C 2p-1: -0.29) ( 8 C 1p-1: 0.20) ( 8 C 2p-1: 0.29) ( 9 C 3s : -0.41) ( 9 C 1p-1: 0.21) ( 9 C 2p-1: 0.30) ( 10 C 3s : -0.41) ( 10 C 1p-1: -0.21) ( 10 C 2p-1: -0.30) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01839 a.u. ( 1 S 3p+1: 0.55) ( 1 S 3p-1: 0.19) ( 1 S 3p0 : 0.19) ( 2 S 3p+1: -0.55) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.19) ( 3 C 3s : 0.38) ( 3 C 1p-1: -0.17) ( 3 C 2p+1: 0.17) ( 3 C 2p-1: -0.24) ( 4 C 3s : 0.38) ( 4 C 1p-1: 0.17) ( 4 C 2p+1: -0.17) ( 4 C 2p-1: 0.24) ( 7 C 1p-1: 0.16) ( 7 C 2p-1: 0.22) ( 8 C 1p-1: -0.16) ( 8 C 2p-1: -0.22) ( 9 C 3s : -0.50) ( 9 C 1p-1: -0.16) ( 9 C 2p+1: 0.16) ( 9 C 2p-1: -0.24) ( 10 C 3s : -0.50) ( 10 C 1p-1: 0.16) ( 10 C 2p+1: -0.16) ( 10 C 2p-1: 0.24) ( 11 H 2s : 0.16) ( 12 H 2s : 0.16) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04139 a.u. ( 3 C 3s : -0.26) ( 3 C 2p-1: -0.18) ( 4 C 3s : 0.26) ( 4 C 2p-1: -0.18) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.42) ( 5 C 2p0 : 0.17) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.42) ( 6 C 2p0 : -0.17) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.51) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.51) ( 9 C 1p-1: 0.18) ( 9 C 2p-1: 0.34) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06669 a.u. ( 1 S 3s : 0.17) ( 1 S 4s : 0.20) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.23) ( 2 S 3s : 0.17) ( 2 S 4s : 0.20) ( 2 S 3p+1: -0.16) ( 2 S 3p0 : -0.23) ( 5 C 3s : 0.47) ( 5 C 1p0 : -0.15) ( 5 C 2p+1: -0.15) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : -0.50) ( 6 C 3s : 0.47) ( 6 C 1p0 : -0.15) ( 6 C 2p+1: 0.15) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : -0.50) ( 7 C 3s : 0.49) ( 7 C 2p0 : -0.17) ( 8 C 3s : 0.49) ( 8 C 2p0 : -0.17) ( 9 C 2p+1: 0.24) ( 10 C 2p+1: -0.24) ( 11 H 2s : -1.01) ( 12 H 2s : -1.01) ( 13 H 2s : -0.66) ( 14 H 2s : -0.66) ( 15 H 2s : -0.27) ( 16 H 2s : -0.27) Ground State Dipole Moment ---------------------------- X : 0.000364 a.u. 0.000925 Debye Y : -0.000021 a.u. -0.000054 Debye Z : -0.298764 a.u. -0.759382 Debye Total : 0.298764 a.u. 0.759383 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 1.644334822913 -0.217493086504 1.740520357551 S -1.644702696071 0.217377523686 1.740296191533 C 0.727191069023 -0.023552570879 0.262400399309 C -0.727306032192 0.023475045395 0.262240778015 C 1.583335052661 0.132020103361 -0.812783694805 C -1.583111539929 -0.132074417671 -0.813176561715 C 2.959846873353 0.063649388714 -0.454201178507 C -2.959422109833 -0.063571811499 -0.453839038737 C 3.148724978398 -0.118086232846 0.893244663590 C -3.149316069338 0.118140164486 0.893460059511 H 1.228232197629 0.311041944737 -1.828413695325 H -1.228106479953 -0.311088016254 -1.828854633537 H 3.779796747675 0.162203691395 -1.167422952143 H -3.779291691094 -0.162081132152 -1.167132557292 H 4.087290407409 -0.191966766453 1.440517873479 H -4.088009024975 0.192035807215 1.440537922606 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000321814641 0.002084303894 0.000497181460 S 0.000216833696 -0.002104422283 0.000374772561 C 0.000224281147 -0.006013869832 -0.000824182627 C -0.000280838525 0.006009833547 -0.000849359532 C -0.000121855212 0.001503139201 0.000483862070 C 0.000236529377 -0.001539393655 0.000235639746 C 0.000330794083 -0.000549389496 -0.000221693838 C -0.000032879434 0.000582299349 0.000051150895 C -0.000376579168 -0.000614032138 -0.000067166406 C 0.000088007644 0.000637233104 0.000067892791 H -0.000123575637 0.000407322418 0.000109236319 H 0.000151236924 -0.000411577088 0.000087704365 H 0.000026393089 0.000194035324 -0.000000921551 H 0.000005425930 -0.000190561752 0.000028144143 H 0.000028362776 0.000234464345 -0.000008153575 H -0.000050383598 -0.000229367776 0.000016302927 *** Time spent in gradient calculation: 6.56 sec *** * Info * Energy : -1104.3826983551 a.u. * Info * Gradient : 2.377500e-03 a.u. (RMS) * Info * 6.076050e-03 a.u. (Max) * Info * Time : 14.45 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: 631.9959516392 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 241081 points generated in 0.16 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.374920183981 0.0000000000 0.31386124 0.02014891 0.00000000 2 -1104.382411628710 -0.0074914447 0.02558464 0.00109471 0.10723400 3 -1104.382453456658 -0.0000418279 0.02686491 0.00149285 0.03960319 4 -1104.382533106457 -0.0000796498 0.01334845 0.00087412 0.01834806 5 -1104.382557842116 -0.0000247357 0.00372154 0.00024143 0.00780737 6 -1104.382558875442 -0.0000010333 0.00253238 0.00011483 0.00227235 7 -1104.382559741203 -0.0000008658 0.00062972 0.00003389 0.00138806 8 -1104.382559798249 -0.0000000570 0.00015516 0.00000817 0.00037542 9 -1104.382559801103 -0.0000000029 0.00004672 0.00000243 0.00006969 10 -1104.382559801388 -0.0000000003 0.00000602 0.00000027 0.00002237 11 -1104.382559801392 -0.0000000000 0.00000249 0.00000010 0.00000414 12 -1104.382559801393 -0.0000000000 0.00000068 0.00000003 0.00000122 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.84 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3825598014 a.u. Electronic Energy : -1736.3785114406 a.u. Nuclear Repulsion Energy : 631.9959516392 a.u. ------------------------------------ Gradient Norm : 0.0000006802 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: -0.33890 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28136 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.17) ( 8 C 1p-1: 0.17) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26169 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25425 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20870 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05223 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.32) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.26) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.26) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00932 a.u. ( 1 S 3p+1: 0.49) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.16) ( 2 S 3p+1: -0.50) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.16) ( 3 C 3s : 0.38) ( 3 C 1p-1: 0.16) ( 3 C 1p0 : 0.15) ( 3 C 2p+1: 0.17) ( 3 C 2p-1: 0.21) ( 3 C 2p0 : 0.18) ( 4 C 3s : 0.38) ( 4 C 1p-1: -0.16) ( 4 C 1p0 : 0.15) ( 4 C 2p+1: -0.17) ( 4 C 2p-1: -0.21) ( 4 C 2p0 : 0.18) ( 7 C 1p-1: -0.19) ( 7 C 2p-1: -0.27) ( 8 C 1p-1: 0.19) ( 8 C 2p-1: 0.27) ( 9 C 3s : -0.44) ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.29) ( 10 C 3s : -0.44) ( 10 C 1p-1: -0.20) ( 10 C 2p-1: -0.29) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01694 a.u. ( 1 S 3p+1: 0.52) ( 1 S 3p-1: 0.21) ( 1 S 3p0 : 0.18) ( 2 S 3p+1: -0.52) ( 2 S 3p-1: -0.21) ( 2 S 3p0 : 0.18) ( 3 C 3s : 0.38) ( 3 C 1p-1: -0.17) ( 3 C 2p+1: 0.16) ( 3 C 2p-1: -0.24) ( 4 C 3s : 0.38) ( 4 C 1p-1: 0.17) ( 4 C 2p+1: -0.16) ( 4 C 2p-1: 0.24) ( 7 C 1p-1: 0.17) ( 7 C 2p-1: 0.24) ( 8 C 1p-1: -0.17) ( 8 C 2p-1: -0.24) ( 9 C 3s : -0.47) ( 9 C 1p-1: -0.18) ( 9 C 2p+1: 0.15) ( 9 C 2p-1: -0.26) ( 10 C 3s : -0.47) ( 10 C 1p-1: 0.18) ( 10 C 2p+1: -0.15) ( 10 C 2p-1: 0.26) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04110 a.u. ( 3 C 3s : -0.21) ( 3 C 2p-1: -0.17) ( 4 C 3s : 0.21) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.43) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.43) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.52) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.52) ( 9 C 1p-1: 0.18) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06629 a.u. ( 1 S 3s : 0.16) ( 1 S 4s : 0.18) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.22) ( 2 S 3s : 0.16) ( 2 S 4s : 0.18) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.22) ( 5 C 3s : 0.51) ( 5 C 1p0 : -0.16) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.52) ( 6 C 3s : 0.51) ( 6 C 1p0 : -0.16) ( 6 C 2p+1: 0.17) ( 6 C 2p0 : -0.52) ( 7 C 3s : 0.52) ( 7 C 2p0 : -0.15) ( 8 C 3s : 0.53) ( 8 C 2p0 : -0.15) ( 9 C 2p+1: 0.25) ( 10 C 2p+1: -0.25) ( 11 H 2s : -1.03) ( 12 H 2s : -1.03) ( 13 H 2s : -0.67) ( 14 H 2s : -0.68) ( 15 H 2s : -0.31) ( 16 H 2s : -0.31) Ground State Dipole Moment ---------------------------- X : -0.000728 a.u. -0.001851 Debye Y : 0.000042 a.u. 0.000107 Debye Z : -0.306113 a.u. -0.778061 Debye Total : 0.306114 a.u. 0.778064 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 1.656334998356 -0.159463157784 1.751979058836 S -1.655979277369 0.159548835191 1.752302344397 C 0.727229028134 -0.029489162412 0.273795340493 C -0.727166543353 0.029600691715 0.274108931264 C 1.578254870011 0.079501150280 -0.811632605926 C -1.578808674981 -0.079365972370 -0.810909890295 C 2.956816458609 0.039735438027 -0.457628706588 C -2.957816148607 -0.039790427413 -0.458633890937 C 3.156478751633 -0.080066536179 0.894967506521 C -3.155599390656 0.079923842230 0.894257645904 H 1.218202676568 0.205871076377 -1.833403696493 H -1.218455934796 -0.205691125615 -1.832553488291 H 3.771652767462 0.107946738467 -1.180124346827 H -3.772723244905 -0.108032341024 -1.181100376733 H 4.098440468733 -0.127996083880 1.439258105124 H -4.097366827097 0.127794761282 1.438838552207 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000397099179 0.001167048648 -0.000330655955 S -0.000193559819 -0.001136542202 -0.000102043164 C -0.000417088601 -0.006421327019 -0.000628831371 C 0.000557303567 0.006424334770 -0.000561732679 C -0.000287928892 0.000981131024 0.000387670835 C 0.000055036808 -0.000932328643 0.000912704342 C 0.000057712576 -0.000261726124 0.000385373769 C -0.000658982497 0.000221329324 -0.000172495133 C 0.000511742388 0.000109549325 0.000132234181 C 0.000057023068 -0.000145423872 -0.000135191902 H -0.000251449581 0.000278008836 0.000059105392 H 0.000195324517 -0.000272149168 0.000106162279 H 0.000010807145 0.000016758925 0.000060405214 H -0.000075897921 -0.000022001517 0.000002044881 H 0.000096243383 0.000253669312 -0.000028294055 H -0.000053392022 -0.000260384590 -0.000079805246 *** Time spent in gradient calculation: 6.79 sec *** * Info * Energy : -1104.3825598014 a.u. * Info * Gradient : 2.385731e-03 a.u. (RMS) * Info * 6.472883e-03 a.u. (Max) * Info * Time : 14.82 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: 632.1557568586 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 241087 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.04 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.377773863966 0.0000000000 0.29341461 0.02064042 0.00000000 2 -1104.382509967491 -0.0047361035 0.02480586 0.00112966 0.10802239 3 -1104.382539341247 -0.0000293738 0.02735682 0.00146718 0.03946396 4 -1104.382626704914 -0.0000873637 0.01242533 0.00084478 0.01818337 5 -1104.382647433396 -0.0000207285 0.00394027 0.00027075 0.00734221 6 -1104.382648763412 -0.0000013300 0.00245121 0.00011740 0.00238242 7 -1104.382649587539 -0.0000008241 0.00059540 0.00003416 0.00133127 8 -1104.382649637510 -0.0000000500 0.00015601 0.00000845 0.00034177 9 -1104.382649640467 -0.0000000030 0.00004017 0.00000197 0.00006733 10 -1104.382649640673 -0.0000000002 0.00000754 0.00000026 0.00002085 11 -1104.382649640679 -0.0000000000 0.00000388 0.00000014 0.00000469 12 -1104.382649640682 -0.0000000000 0.00000070 0.00000004 0.00000171 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.57 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3826496407 a.u. Electronic Energy : -1736.5384064993 a.u. Nuclear Repulsion Energy : 632.1557568586 a.u. ------------------------------------ Gradient Norm : 0.0000007031 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: -0.33895 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28176 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26211 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25408 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) ( 8 C 2p-1: -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20809 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05270 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01063 a.u. ( 1 S 3p+1: 0.57) ( 1 S 3p-1: -0.20) ( 1 S 3p0 : 0.19) ( 2 S 3p+1: -0.57) ( 2 S 3p-1: 0.20) ( 2 S 3p0 : 0.19) ( 3 C 3s : 0.43) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.20) ( 3 C 2p-1: 0.18) ( 3 C 2p0 : 0.19) ( 4 C 3s : 0.43) ( 4 C 1p0 : 0.16) ( 4 C 2p+1: -0.20) ( 4 C 2p-1: -0.18) ( 4 C 2p0 : 0.19) ( 7 C 1p-1: -0.16) ( 7 C 2p-1: -0.22) ( 8 C 1p-1: 0.16) ( 8 C 2p-1: 0.22) ( 9 C 3s : -0.52) ( 9 C 1p-1: 0.17) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.24) ( 10 C 3s : -0.51) ( 10 C 1p-1: -0.16) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.24) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01526 a.u. ( 1 S 3p+1: 0.43) ( 1 S 3p-1: 0.25) ( 1 S 3p0 : 0.15) ( 2 S 3p+1: -0.43) ( 2 S 3p-1: -0.25) ( 2 S 3p0 : 0.15) ( 3 C 3s : 0.31) ( 3 C 1p-1: -0.19) ( 3 C 2p-1: -0.26) ( 4 C 3s : 0.31) ( 4 C 1p-1: 0.19) ( 4 C 2p-1: 0.26) ( 7 C 1p-1: 0.21) ( 7 C 2p-1: 0.29) ( 8 C 1p-1: -0.21) ( 8 C 2p-1: -0.29) ( 9 C 3s : -0.39) ( 9 C 1p-1: -0.21) ( 9 C 2p-1: -0.31) ( 10 C 3s : -0.39) ( 10 C 1p-1: 0.21) ( 10 C 2p-1: 0.31) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04104 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.52) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.18) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06582 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.53) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.53) ( 6 C 3s : 0.53) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.53) ( 7 C 3s : 0.53) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.66) ( 15 H 2s : -0.32) ( 16 H 2s : -0.32) Ground State Dipole Moment ---------------------------- X : 0.001182 a.u. 0.003004 Debye Y : -0.000036 a.u. -0.000091 Debye Z : -0.308731 a.u. -0.784715 Debye Total : 0.308733 a.u. 0.784721 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 1.654968846630 -0.098054491832 1.758927300096 S -1.655827107804 0.097980293023 1.758275604201 C 0.727316376973 -0.020219738750 0.276474811057 C -0.727636569439 0.020166482641 0.275878583210 C 1.578221650323 0.036055186033 -0.814294830242 C -1.577446716092 -0.036111357120 -0.815634731370 C 2.956203645021 0.022998272258 -0.458507302073 C -2.954731321027 -0.022946250219 -0.457154003753 C 3.153805318212 -0.041765598701 0.898224221778 C -3.155417967597 0.041835493243 0.899106930454 H 1.220217882521 0.100736041968 -1.842419063916 H -1.219842113569 -0.100829251160 -1.843939769067 H 3.771370480531 0.056153976401 -1.183096715121 H -3.769740504765 -0.056093801882 -1.181835857637 H 4.095116844650 -0.075058042538 1.444520115941 H -4.097078169599 0.075188276353 1.444878226176 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000004722023 -0.000236595714 0.000390663169 S -0.000324470281 0.000209432524 0.000038080403 C -0.000012008425 -0.003287698407 0.000330246528 C -0.000230776392 0.003283678354 0.000213036485 C 0.000318480796 -0.000222662225 -0.000336693525 C 0.000048792466 0.000184442892 -0.001189229616 C 0.000172651675 0.000696073941 -0.000087767760 C 0.000792032528 -0.000659296300 0.000803897592 C -0.000376809849 0.000800343863 -0.000237528570 C -0.000520178799 -0.000773485824 0.000188381302 H -0.000032271008 -0.000052305170 -0.000031032189 H 0.000122014141 0.000046781218 -0.000108314583 H 0.000009031536 -0.000249881083 -0.000034306259 H 0.000096031092 0.000254607178 0.000058488802 H -0.000048883026 -0.000100198500 -0.000028590230 H -0.000018158587 0.000106829176 0.000054856492 *** Time spent in gradient calculation: 6.61 sec *** * Info * Energy : -1104.3826496407 a.u. * Info * Gradient : 1.324054e-03 a.u. (RMS) * Info * 3.304265e-03 a.u. (Max) * Info * Time : 14.33 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: 632.0225195082 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 241055 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.378786663239 0.0000000000 0.27290598 0.01810160 0.00000000 2 -1104.382560751813 -0.0037740886 0.02137465 0.00099134 0.10953672 3 -1104.382601267318 -0.0000405155 0.02125911 0.00089743 0.03356638 4 -1104.382653254344 -0.0000519870 0.00923672 0.00051928 0.01430019 5 -1104.382664642603 -0.0000113883 0.00332160 0.00020939 0.00609817 6 -1104.382665725325 -0.0000010827 0.00202773 0.00012924 0.00199388 7 -1104.382666239570 -0.0000005142 0.00053237 0.00002960 0.00090585 8 -1104.382666279692 -0.0000000401 0.00011958 0.00000690 0.00028445 9 -1104.382666281424 -0.0000000017 0.00003791 0.00000188 0.00005745 10 -1104.382666281596 -0.0000000002 0.00001110 0.00000044 0.00001935 11 -1104.382666281612 -0.0000000000 0.00000413 0.00000016 0.00000603 12 -1104.382666281613 -0.0000000000 0.00000118 0.00000006 0.00000210 13 -1104.382666281614 -0.0000000000 0.00000057 0.00000003 0.00000071 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 13 iterations. Time: 8.44 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3826662816 a.u. Electronic Energy : -1736.4051857898 a.u. Nuclear Repulsion Energy : 632.0225195082 a.u. ------------------------------------ Gradient Norm : 0.0000005682 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: -0.33877 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.16) ( 1 S 2p0 : 0.29) ( 1 S 3p0 : 0.32) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.27) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28201 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26225 a.u. ( 1 S 2p-1: 0.24) ( 1 S 3p-1: 0.34) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.36) ( 5 C 1p-1: -0.20) ( 6 C 1p-1: -0.21) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.20) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25397 a.u. ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.36) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.21) ( 7 C 2p-1: 0.15) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20799 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05281 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01191 a.u. ( 1 S 3p+1: 0.67) ( 1 S 3p0 : 0.22) ( 2 S 3p+1: -0.67) ( 2 S 3p0 : 0.22) ( 3 C 2s : 0.16) ( 3 C 3s : 0.50) ( 3 C 1p0 : 0.18) ( 3 C 2p+1: 0.22) ( 3 C 2p0 : 0.21) ( 4 C 2s : 0.16) ( 4 C 3s : 0.50) ( 4 C 1p0 : 0.18) ( 4 C 2p+1: -0.23) ( 4 C 2p0 : 0.22) ( 5 C 3s : -0.17) ( 6 C 3s : -0.17) ( 9 C 3s : -0.60) ( 9 C 2p+1: 0.20) ( 10 C 2s : -0.15) ( 10 C 3s : -0.61) ( 10 C 2p+1: -0.20) ( 11 H 2s : 0.16) ( 12 H 2s : 0.16) ( 15 H 2s : 0.16) ( 16 H 2s : 0.16) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01393 a.u. ( 1 S 3p+1: 0.26) ( 1 S 3p-1: 0.30) ( 2 S 3p+1: -0.27) ( 2 S 3p-1: -0.30) ( 3 C 3s : 0.18) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.30) ( 4 C 3s : 0.19) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.29) ( 7 C 1p-1: 0.24) ( 7 C 2p-1: 0.34) ( 8 C 1p-1: -0.25) ( 8 C 2p-1: -0.35) ( 9 C 3s : -0.24) ( 9 C 1p-1: -0.25) ( 9 C 2p-1: -0.36) ( 10 C 3s : -0.24) ( 10 C 1p-1: 0.25) ( 10 C 2p-1: 0.37) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04100 a.u. ( 3 C 2p-1: -0.16) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.52) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.36) ( 10 C 1p-1: 0.18) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06573 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.18) ( 1 S 3p+1: 0.15) ( 1 S 3p0 : -0.22) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.18) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.53) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.19) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.54) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.53) ( 7 C 3s : 0.52) ( 8 C 3s : 0.54) ( 8 C 2p+1: -0.15) ( 9 C 2p+1: 0.25) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.04) ( 13 H 2s : -0.66) ( 14 H 2s : -0.69) ( 15 H 2s : -0.33) ( 16 H 2s : -0.32) Ground State Dipole Moment ---------------------------- X : -0.004178 a.u. -0.010619 Debye Y : 0.000054 a.u. 0.000139 Debye Z : -0.311245 a.u. -0.791106 Debye Total : 0.311273 a.u. 0.791177 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 1.660820579632 -0.029409499627 1.760908726912 S -1.658334586967 0.029171070840 1.762967873763 C 0.728113111051 0.000001708253 0.279855169690 C -0.727362747479 -0.000008408857 0.281795841754 C 1.576859671867 0.011569470795 -0.813967556007 C -1.579765283938 -0.011421874556 -0.809568988205 C 2.954628331876 0.007402739411 -0.458116295849 C -2.959960212369 -0.007399744143 -0.463264603233 C 3.159804742282 -0.014041085423 0.898909396535 C -3.154549022724 0.013893375483 0.895383090312 H 1.219912652825 0.023451361617 -1.844276657145 H -1.221303344554 -0.023024586963 -1.839203276115 H 3.767619859941 0.007990717740 -1.185796140197 H -3.773420394273 -0.007880676065 -1.190717915000 H 4.102151587399 -0.039857665115 1.443905547636 H -4.095749271042 0.039587371143 1.442083119748 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000468625078 -0.000421701453 -0.000726311926 S 0.000648398011 0.000442414545 0.000515256568 C -0.000094254729 0.000743956092 0.000427443439 C 0.000910092302 -0.000729702048 0.000822179062 C -0.000038642618 -0.000559331288 -0.000933550103 C -0.001262536285 0.000588111294 0.002037839244 C -0.001181441179 0.000890734334 0.000855219525 C -0.002152813482 -0.000918615872 -0.002254763336 C 0.001253952355 0.000641557306 0.000406914512 C 0.001891622538 -0.000676907764 -0.001088649288 H 0.000069789561 -0.000231275510 -0.000041023852 H -0.000386572795 0.000240921040 0.000227284386 H -0.000094984280 -0.000323847592 0.000119635994 H -0.000268375246 0.000317788408 -0.000204405843 H 0.000047598956 -0.000524949177 0.000080624109 H 0.000188442916 0.000520801063 -0.000209945788 *** Time spent in gradient calculation: 6.70 sec *** * Info * Energy : -1104.3826662816 a.u. * Info * Gradient : 1.458134e-03 a.u. (RMS) * Info * 3.249987e-03 a.u. (Max) * Info * Time : 15.29 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: 631.9485236691 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 241071 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382455006894 0.0000000000 0.07457902 0.00461885 0.00000000 2 -1104.382703485212 -0.0002484783 0.00919110 0.00041916 0.02934813 3 -1104.382694676162 0.0000088090 0.01338757 0.00054969 0.01105883 4 -1104.382717565009 -0.0000228888 0.00219443 0.00012274 0.00535708 5 -1104.382717691249 -0.0000001262 0.00202043 0.00013357 0.00183686 6 -1104.382718250609 -0.0000005594 0.00033691 0.00001950 0.00087811 7 -1104.382718257086 -0.0000000065 0.00025399 0.00001298 0.00024169 8 -1104.382718266630 -0.0000000095 0.00003572 0.00000160 0.00011605 9 -1104.382718266791 -0.0000000002 0.00001325 0.00000051 0.00002184 10 -1104.382718266812 -0.0000000000 0.00000415 0.00000016 0.00000758 11 -1104.382718266815 -0.0000000000 0.00000161 0.00000007 0.00000275 12 -1104.382718266815 -0.0000000000 0.00000054 0.00000003 0.00000099 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 12 iterations. Time: 7.91 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827182668 a.u. Electronic Energy : -1736.3312419359 a.u. Nuclear Repulsion Energy : 631.9485236691 a.u. ------------------------------------ Gradient Norm : 0.0000005408 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: -0.33833 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.16) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28223 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26208 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25384 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.21) ( 8 C 2p-1: -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20823 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05288 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01263 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.71) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.71) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.17) ( 3 C 3s : 0.53) ( 3 C 1p0 : 0.19) ( 3 C 2p+1: 0.24) ( 3 C 2p0 : 0.22) ( 4 C 2s : 0.17) ( 4 C 3s : 0.53) ( 4 C 1p0 : 0.19) ( 4 C 2p+1: -0.24) ( 4 C 2p0 : 0.22) ( 5 C 3s : -0.18) ( 6 C 3s : -0.18) ( 9 C 2s : -0.16) ( 9 C 3s : -0.64) ( 9 C 2p+1: 0.21) ( 10 C 2s : -0.16) ( 10 C 3s : -0.64) ( 10 C 2p+1: -0.21) ( 11 H 2s : 0.17) ( 12 H 2s : 0.18) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01385 a.u. ( 1 S 3p-1: 0.31) ( 2 S 3p-1: -0.31) ( 3 C 1p-1: -0.23) ( 3 C 2p-1: -0.31) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.31) ( 7 C 1p-1: 0.26) ( 7 C 2p-1: 0.36) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.36) ( 9 C 1p-1: -0.26) ( 9 C 2p-1: -0.39) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.39) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04104 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.25) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06570 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.22) ( 5 C 3s : 0.54) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.53) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.19) ( 6 C 2p0 : -0.54) ( 7 C 3s : 0.54) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.66) ( 15 H 2s : -0.32) ( 16 H 2s : -0.33) Ground State Dipole Moment ---------------------------- X : 0.001494 a.u. 0.003796 Debye Y : 0.000040 a.u. 0.000102 Debye Z : -0.312844 a.u. -0.795171 Debye Total : 0.312848 a.u. 0.795180 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 1.661998420639 -0.014032667784 1.761495415538 S -1.663026361923 0.014401793591 1.760681532350 C 0.727468552897 0.000991127618 0.281561489711 C -0.727869053439 -0.000994134758 0.280783690413 C 1.577115059347 0.004269836646 -0.811192427158 C -1.576125240113 -0.004418968350 -0.812918373156 C 2.956492495881 -0.001905874591 -0.460776207298 C -2.954625157477 0.002116317179 -0.459050321035 C 3.159656751525 -0.010110610953 0.896675853560 C -3.161638746231 0.009970288463 0.897804727269 H 1.218327626789 0.009669785153 -1.840901102400 H -1.217840396478 -0.009825125512 -1.842860720664 H 3.768673193155 -0.004690246245 -1.189470530289 H -3.766629739264 0.004797817714 -1.187836603288 H 4.102238299605 -0.025001614096 1.441630333789 H -4.104650651908 0.024781944889 1.442118769387 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000258261027 -0.000258498360 -0.000683562946 S -0.000659138676 0.000297480182 -0.001116645248 C -0.000829373157 0.000696027337 0.000073897219 C 0.000512846020 -0.000706747612 -0.000082204459 C 0.000166153249 -0.000140701951 0.000741241947 C 0.000298386514 0.000087513107 -0.000350353373 C 0.000172611811 0.000161824140 -0.000206319901 C 0.001039821691 -0.000080118504 0.000925822177 C 0.000444223920 0.000513680382 -0.000037382767 C -0.001567042119 -0.000566400252 0.000495858918 H 0.000099928478 -0.000094047238 0.000084845601 H 0.000015666203 0.000098136283 -0.000015445278 H 0.000068060084 -0.000168654711 0.000024703208 H 0.000063850007 0.000166363155 0.000141257793 H 0.000013465627 -0.000295464083 -0.000032957819 H -0.000097282693 0.000289625996 0.000073353031 *** Time spent in gradient calculation: 6.70 sec *** * Info * Energy : -1104.3827182668 a.u. * Info * Gradient : 8.280639e-04 a.u. (RMS) * Info * 1.738478e-03 a.u. (Max) * Info * Time : 14.76 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: 632.3993794892 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 241079 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.383626290133 0.0000000000 0.05128189 0.00269872 0.00000000 2 -1104.382728040700 0.0008982494 0.00692975 0.00038599 0.02475230 3 -1104.382715974805 0.0000120659 0.01212802 0.00073082 0.00822005 4 -1104.382734902613 -0.0000189278 0.00171453 0.00010767 0.00488788 5 -1104.382735121168 -0.0000002186 0.00122120 0.00008315 0.00127589 6 -1104.382735322373 -0.0000002012 0.00027154 0.00001629 0.00055609 7 -1104.382735328501 -0.0000000061 0.00017390 0.00001081 0.00020331 8 -1104.382735333148 -0.0000000046 0.00001929 0.00000100 0.00009212 9 -1104.382735333201 -0.0000000001 0.00000528 0.00000019 0.00001288 10 -1104.382735333205 -0.0000000000 0.00000232 0.00000011 0.00000343 11 -1104.382735333205 -0.0000000000 0.00000066 0.00000003 0.00000115 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.30 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827353332 a.u. Electronic Energy : -1736.7821148224 a.u. Nuclear Repulsion Energy : 632.3993794892 a.u. ------------------------------------ Gradient Norm : 0.0000006643 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: -0.33899 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28193 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26237 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25392 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20785 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05281 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01143 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.71) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.71) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.17) ( 3 C 3s : 0.53) ( 3 C 1p0 : 0.19) ( 3 C 2p+1: 0.23) ( 3 C 2p0 : 0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.53) ( 4 C 1p0 : 0.19) ( 4 C 2p+1: -0.23) ( 4 C 2p0 : 0.23) ( 5 C 3s : -0.17) ( 6 C 3s : -0.17) ( 9 C 2s : -0.16) ( 9 C 3s : -0.64) ( 9 C 2p+1: 0.21) ( 10 C 2s : -0.16) ( 10 C 3s : -0.64) ( 10 C 2p+1: -0.21) ( 11 H 2s : 0.17) ( 12 H 2s : 0.17) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01390 a.u. ( 1 S 3p-1: 0.32) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.31) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.31) ( 7 C 1p-1: 0.26) ( 7 C 2p-1: 0.37) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.37) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.39) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.39) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04103 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.24) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.25) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06567 a.u. ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.16) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.54) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.54) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.54) ( 7 C 3s : 0.53) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.66) ( 15 H 2s : -0.33) ( 16 H 2s : -0.33) Ground State Dipole Moment ---------------------------- X : 0.000642 a.u. 0.001632 Debye Y : -0.000018 a.u. -0.000047 Debye Z : -0.308517 a.u. -0.784172 Debye Total : 0.308518 a.u. 0.784173 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 1.651781463473 -0.021705875298 1.760415714700 S -1.652296286899 0.021558385087 1.760053039350 C 0.727356902491 -0.005431928527 0.274091617224 C -0.727541954121 0.005404668047 0.273773856781 C 1.578884193647 0.001117117892 -0.817186845128 C -1.578475401445 -0.001091111604 -0.817910727484 C 2.956304399140 -0.004543470225 -0.458872214296 C -2.955535576350 0.004585639897 -0.458193140000 C 3.151429082858 -0.013325776649 0.899883273537 C -3.152335203461 0.013342656082 0.900312305182 H 1.223062563580 0.013801609958 -1.848030252073 H -1.222837954719 -0.013710756939 -1.848842536992 H 3.772536119764 0.000346569262 -1.183008900704 H -3.771666158122 -0.000507882190 -1.182398504601 H 4.091700470553 -0.018407622464 1.448953892199 H -4.092805521137 0.018585554943 1.449085661270 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000295367296 -0.000236238169 0.000681968241 S 0.000123309813 0.000223175066 0.000495244837 C 0.000378320082 -0.000425317149 0.000226599349 C -0.000499144187 0.000430049982 0.000166171057 C 0.000106039139 -0.000065918600 -0.000344018107 C 0.000090232290 0.000060744020 -0.000797984863 C 0.000137249767 -0.000195657826 -0.000281418256 C 0.000373822301 0.000210879825 0.000192767574 C -0.000719280230 0.000353325990 -0.000183641563 C 0.000237371889 -0.000351819527 0.000046041306 H 0.000027481998 0.000039045234 -0.000077774938 H 0.000021582199 -0.000037790763 -0.000118864770 H -0.000011198146 -0.000001292290 -0.000063545228 H 0.000066608345 -0.000011918745 -0.000014643446 H -0.000082009908 0.000059027978 0.000030067812 H 0.000045149703 -0.000050298027 0.000074679530 *** Time spent in gradient calculation: 6.50 sec *** * Info * Energy : -1104.3827353332 a.u. * Info * Gradient : 4.878817e-04 a.u. (RMS) * Info * 8.221481e-04 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: 632.2034375420 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 241075 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382198235530 0.0000000000 0.03667846 0.00229052 0.00000000 2 -1104.382746458795 -0.0005482233 0.00334826 0.00014228 0.01538916 3 -1104.382745626915 0.0000008319 0.00479147 0.00026801 0.00452249 4 -1104.382748468271 -0.0000028414 0.00106936 0.00005909 0.00210970 5 -1104.382748575057 -0.0000001068 0.00063143 0.00004097 0.00081733 6 -1104.382748624790 -0.0000000497 0.00024443 0.00001631 0.00034237 7 -1104.382748631908 -0.0000000071 0.00009309 0.00000570 0.00013175 8 -1104.382748633211 -0.0000000013 0.00001246 0.00000066 0.00004874 9 -1104.382748633231 -0.0000000000 0.00000476 0.00000020 0.00000858 10 -1104.382748633234 -0.0000000000 0.00000158 0.00000006 0.00000288 11 -1104.382748633235 -0.0000000000 0.00000047 0.00000002 0.00000085 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 11 iterations. Time: 7.11 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827486332 a.u. Electronic Energy : -1736.5861861752 a.u. Nuclear Repulsion Energy : 632.2034375420 a.u. ------------------------------------ Gradient Norm : 0.0000004670 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: -0.33872 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28205 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26226 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25389 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20802 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05282 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01190 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.71) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.71) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.17) ( 3 C 3s : 0.53) ( 3 C 1p0 : 0.19) ( 3 C 2p+1: 0.24) ( 3 C 2p0 : 0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.53) ( 4 C 1p0 : 0.19) ( 4 C 2p+1: -0.24) ( 4 C 2p0 : 0.23) ( 5 C 3s : -0.17) ( 6 C 3s : -0.17) ( 9 C 2s : -0.16) ( 9 C 3s : -0.64) ( 9 C 2p+1: 0.21) ( 10 C 2s : -0.16) ( 10 C 3s : -0.64) ( 10 C 2p+1: -0.21) ( 11 H 2s : 0.17) ( 12 H 2s : 0.17) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01385 a.u. ( 1 S 3p-1: 0.32) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.31) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.31) ( 7 C 1p-1: 0.26) ( 7 C 2p-1: 0.37) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.37) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.39) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.39) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04103 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.24) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06569 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.54) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.54) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.54) ( 7 C 3s : 0.53) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.67) ( 15 H 2s : -0.33) ( 16 H 2s : -0.33) Ground State Dipole Moment ---------------------------- X : -0.000038 a.u. -0.000096 Debye Y : -0.000008 a.u. -0.000020 Debye Z : -0.310294 a.u. -0.788688 Debye Total : 0.310294 a.u. 0.788688 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 1.656166393437 -0.011935231377 1.760229097154 S -1.656257353226 0.011805826645 1.760205071162 C 0.727591213801 -0.002912385760 0.276297626255 C -0.727633303117 0.002916478486 0.276310072096 C 1.578152321633 -0.001063805635 -0.815636072347 C -1.578209892293 0.001137616264 -0.815614193199 C 2.956184110545 -0.005075910746 -0.459458638654 C -2.956287518950 0.005079112717 -0.459605511377 C 3.155395859561 -0.011563575151 0.898630515892 C -3.155432019707 0.011542032930 0.898493229688 H 1.221172666620 0.005199017785 -1.846069902044 H -1.221174267875 -0.005062305185 -1.846026929571 H 3.770821147277 -0.003874568386 -1.185370718675 H -3.770900323067 0.003752506210 -1.185548514414 H 4.096755565263 -0.017477342291 1.445878971748 H -4.096798156632 0.017552955617 1.445727323431 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000033576569 0.000002360150 0.000014965289 S -0.000022296289 -0.000010888651 0.000026015263 C 0.000035890722 -0.000087820196 0.000062668500 C -0.000018574452 0.000088976634 0.000069748825 C -0.000009730972 -0.000168568188 -0.000155964313 C -0.000004088962 0.000175015543 -0.000116861185 C -0.000103254055 0.000137062951 0.000070043916 C 0.000062549577 -0.000136537470 0.000034599505 C 0.000053977577 0.000023408440 0.000013822260 C -0.000022164654 -0.000021535454 -0.000003374367 H 0.000007279324 0.000006349192 -0.000017402758 H -0.000010525138 -0.000005773123 -0.000013521890 H -0.000012627913 0.000006775158 0.000007385778 H 0.000007942793 -0.000015218066 0.000003736557 H -0.000007673730 -0.000045429023 0.000020784003 H 0.000009708994 0.000051819413 0.000017186528 *** Time spent in gradient calculation: 6.61 sec *** * Info * Energy : -1104.3827486332 a.u. * Info * Gradient : 1.105352e-04 a.u. (RMS) * Info * 2.298582e-04 a.u. (Max) * Info * Time : 13.87 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: 632.1824897265 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 241090 points generated in 0.11 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382670190104 0.0000000000 0.01982979 0.00124655 0.00000000 2 -1104.382748199939 -0.0000780098 0.00156100 0.00006892 0.00750510 3 -1104.382748520254 -0.0000003203 0.00136436 0.00006679 0.00242906 4 -1104.382748691460 -0.0000001712 0.00074097 0.00004165 0.00088467 5 -1104.382748754895 -0.0000000634 0.00027351 0.00001788 0.00040147 6 -1104.382748762891 -0.0000000080 0.00014130 0.00000825 0.00016618 7 -1104.382748765578 -0.0000000027 0.00002885 0.00000170 0.00006765 8 -1104.382748765695 -0.0000000001 0.00000852 0.00000051 0.00001695 9 -1104.382748765705 -0.0000000000 0.00000125 0.00000004 0.00000447 10 -1104.382748765705 -0.0000000000 0.00000082 0.00000003 0.00000095 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.73 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827487657 a.u. Electronic Energy : -1736.5652384922 a.u. Nuclear Repulsion Energy : 632.1824897265 a.u. ------------------------------------ Gradient Norm : 0.0000008219 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: -0.33872 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28206 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26225 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25389 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20803 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05280 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01194 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.72) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.72) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.17) ( 3 C 3s : 0.53) ( 3 C 1p0 : 0.19) ( 3 C 2p+1: 0.24) ( 3 C 2p0 : 0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.53) ( 4 C 1p0 : 0.19) ( 4 C 2p+1: -0.24) ( 4 C 2p0 : 0.23) ( 5 C 3s : -0.18) ( 6 C 3s : -0.18) ( 9 C 2s : -0.16) ( 9 C 3s : -0.65) ( 9 C 2p+1: 0.21) ( 10 C 2s : -0.16) ( 10 C 3s : -0.65) ( 10 C 2p+1: -0.21) ( 11 H 2s : 0.17) ( 12 H 2s : 0.17) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01380 a.u. ( 1 S 3p-1: 0.32) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.31) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.31) ( 7 C 1p-1: 0.26) ( 7 C 2p-1: 0.37) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.37) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.39) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.39) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04102 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.25) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06571 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.54) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.54) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.54) ( 7 C 3s : 0.53) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.67) ( 15 H 2s : -0.33) ( 16 H 2s : -0.33) Ground State Dipole Moment ---------------------------- X : 0.000136 a.u. 0.000347 Debye Y : 0.000010 a.u. 0.000024 Debye Z : -0.310475 a.u. -0.789150 Debye Total : 0.310475 a.u. 0.789150 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 1.656475148975 -0.007041960249 1.759980176993 S -1.656660910960 0.007091136161 1.759855927163 C 0.727568508421 -0.001795090194 0.276329800296 C -0.727679871973 0.001820880033 0.276218844807 C 1.578420939617 -0.002451848676 -0.815312044032 C -1.578364427841 0.002475270875 -0.815543186755 C 2.956788042157 -0.007134250639 -0.460332562049 C -2.956653686588 0.007161854833 -0.460265191591 C 3.155471364149 -0.009442786970 0.897843538137 C -3.155717454477 0.009376354050 0.897853723659 H 1.221130263326 0.000430307975 -1.845622872623 H -1.221094864994 -0.000388526941 -1.845867128592 H 3.771275155922 -0.008650868823 -1.186439054842 H -3.771111351701 0.008652256803 -1.186394604070 H 4.096874667760 -0.013469776068 1.445022494909 H -4.097172013831 0.013387940030 1.444953288511 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000045259870 -0.000025356064 0.000011697063 S 0.000011048057 0.000033456788 -0.000021299260 C -0.000087888516 0.000037028870 0.000062482298 C 0.000050219102 -0.000040475979 0.000042202764 C 0.000078414651 0.000010033943 0.000224306704 C -0.000037031239 -0.000014597601 0.000117233011 C 0.000204542744 -0.000034369184 -0.000192114905 C -0.000090688007 0.000046531301 -0.000087943040 C -0.000139242123 0.000071816983 -0.000088292592 C 0.000039661591 -0.000083884614 -0.000040263849 H 0.000031048073 0.000000260815 0.000025953930 H -0.000020475248 0.000000244133 0.000015865686 H 0.000025276188 -0.000013615676 -0.000014267888 H -0.000012575022 0.000012765992 -0.000003818018 H -0.000012776772 -0.000018171118 -0.000014043726 H 0.000005768377 0.000018335958 -0.000003621540 *** Time spent in gradient calculation: 6.80 sec *** * Info * Energy : -1104.3827487657 a.u. * Info * Gradient : 1.226590e-04 a.u. (RMS) * Info * 2.827138e-04 a.u. (Max) * Info * Time : 13.67 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: 632.2172845302 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 241084 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382878035193 0.0000000000 0.00805497 0.00048392 0.00000000 2 -1104.382748750659 0.0001292845 0.00099981 0.00004476 0.00327146 3 -1104.382748676773 0.0000000739 0.00135505 0.00006066 0.00127850 4 -1104.382748920146 -0.0000002434 0.00019352 0.00000957 0.00063775 5 -1104.382748922233 -0.0000000021 0.00015826 0.00000889 0.00018959 6 -1104.382748925899 -0.0000000037 0.00003233 0.00000163 0.00008212 7 -1104.382748926020 -0.0000000001 0.00001326 0.00000096 0.00001732 8 -1104.382748926041 -0.0000000000 0.00000498 0.00000031 0.00000680 9 -1104.382748926044 -0.0000000000 0.00000174 0.00000009 0.00000279 10 -1104.382748926045 -0.0000000000 0.00000046 0.00000002 0.00000082 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 10 iterations. Time: 6.71 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827489260 a.u. Electronic Energy : -1736.6000334563 a.u. Nuclear Repulsion Energy : 632.2172845302 a.u. ------------------------------------ Gradient Norm : 0.0000004598 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: -0.33867 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28207 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26225 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25387 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20806 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05282 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01194 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.72) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.72) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.17) ( 3 C 3s : 0.53) ( 3 C 1p0 : 0.19) ( 3 C 2p+1: 0.24) ( 3 C 2p0 : 0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.53) ( 4 C 1p0 : 0.19) ( 4 C 2p+1: -0.24) ( 4 C 2p0 : 0.23) ( 5 C 3s : -0.18) ( 6 C 3s : -0.18) ( 9 C 2s : -0.16) ( 9 C 3s : -0.65) ( 9 C 2p+1: 0.21) ( 10 C 2s : -0.16) ( 10 C 3s : -0.65) ( 10 C 2p+1: -0.21) ( 11 H 2s : 0.17) ( 12 H 2s : 0.17) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01383 a.u. ( 1 S 3p-1: 0.32) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.31) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.31) ( 7 C 1p-1: 0.26) ( 7 C 2p-1: 0.37) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.37) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.39) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.39) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04104 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.25) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06570 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.54) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.54) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.54) ( 7 C 3s : 0.53) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.67) ( 15 H 2s : -0.33) ( 16 H 2s : -0.33) Ground State Dipole Moment ---------------------------- X : -0.000116 a.u. -0.000294 Debye Y : 0.000016 a.u. 0.000040 Debye Z : -0.310399 a.u. -0.788956 Debye Total : 0.310399 a.u. 0.788956 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 1.655848273319 -0.005401597814 1.759082372042 S -1.655881769760 0.005411190975 1.759089190788 C 0.727584399865 -0.001641890737 0.274918334421 C -0.727631824171 0.001648398461 0.274945174542 C 1.578475500996 -0.003134890549 -0.816609683460 C -1.578590483409 0.003145553483 -0.816541522980 C 2.956418697372 -0.007893823430 -0.459931841281 C -2.956612674824 0.007924895030 -0.460173672186 C 3.155497361587 -0.008897251665 0.898185808940 C -3.155423272026 0.008844740726 0.897984837998 H 1.221729609153 -0.001319151793 -1.847132424999 H -1.221771127139 0.001350513366 -1.847034563597 H 3.771227327041 -0.010023208392 -1.185646198993 H -3.771414933556 0.010093088009 -1.185903208808 H 4.096789205027 -0.011822584120 1.445594137518 H -4.096697197627 0.011736488241 1.445415402213 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000029811934 -0.000017164730 -0.000081519256 S 0.000003297720 0.000023049205 -0.000043457014 C 0.000016926785 0.000035978614 -0.000034564492 C 0.000003166936 -0.000037024021 -0.000025245829 C -0.000057949211 0.000066159387 -0.000093534635 C 0.000020496714 -0.000071262218 -0.000010328798 C -0.000142343817 -0.000081119690 0.000134333789 C 0.000046672226 0.000088870690 0.000045072100 C 0.000159061304 0.000049480183 0.000067019975 C -0.000067020936 -0.000057644046 0.000023302716 H -0.000008752924 0.000001076149 -0.000001352529 H -0.000000406916 -0.000000806701 0.000006078044 H -0.000013531346 -0.000010520436 0.000017173929 H 0.000003332780 0.000012116491 0.000007840717 H 0.000010969425 0.000004848497 0.000015561641 H -0.000003759685 -0.000006033703 0.000007351997 *** Time spent in gradient calculation: 6.90 sec *** * Info * Energy : -1104.3827489260 a.u. * Info * Gradient : 9.224695e-05 a.u. (RMS) * Info * 2.118673e-04 a.u. (Max) * Info * Time : 13.77 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: 632.2091111203 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 241093 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382698280528 0.0000000000 0.00441162 0.00034835 0.00000000 2 -1104.382749180672 -0.0000509001 0.00042690 0.00001764 0.00243922 3 -1104.382749168700 0.0000000120 0.00058528 0.00002397 0.00056104 4 -1104.382749213392 -0.0000000447 0.00011385 0.00000787 0.00027093 5 -1104.382749213578 -0.0000000002 0.00011073 0.00000824 0.00009604 6 -1104.382749215268 -0.0000000017 0.00001328 0.00000059 0.00004542 7 -1104.382749215280 -0.0000000000 0.00000873 0.00000040 0.00001004 8 -1104.382749215291 -0.0000000000 0.00000185 0.00000009 0.00000433 9 -1104.382749215292 -0.0000000000 0.00000078 0.00000003 0.00000108 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.71 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827492153 a.u. Electronic Energy : -1736.5918603356 a.u. Nuclear Repulsion Energy : 632.2091111203 a.u. ------------------------------------ Gradient Norm : 0.0000007771 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: -0.33871 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28206 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26226 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25388 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20803 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05281 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01191 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.72) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.72) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.17) ( 3 C 3s : 0.53) ( 3 C 1p0 : 0.19) ( 3 C 2p+1: 0.24) ( 3 C 2p0 : 0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.53) ( 4 C 1p0 : 0.19) ( 4 C 2p+1: -0.24) ( 4 C 2p0 : 0.23) ( 5 C 3s : -0.18) ( 6 C 3s : -0.18) ( 9 C 2s : -0.16) ( 9 C 3s : -0.65) ( 9 C 2p+1: 0.21) ( 10 C 2s : -0.16) ( 10 C 3s : -0.65) ( 10 C 2p+1: -0.21) ( 11 H 2s : 0.17) ( 12 H 2s : 0.17) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01382 a.u. ( 1 S 3p-1: 0.32) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.31) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.31) ( 7 C 1p-1: 0.26) ( 7 C 2p-1: 0.37) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.37) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.39) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.39) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04103 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.25) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06570 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.54) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.54) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.54) ( 7 C 3s : 0.53) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.67) ( 15 H 2s : -0.33) ( 16 H 2s : -0.33) Ground State Dipole Moment ---------------------------- X : 0.000012 a.u. 0.000031 Debye Y : 0.000004 a.u. 0.000011 Debye Z : -0.310360 a.u. -0.788857 Debye Total : 0.310360 a.u. 0.788857 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 1.655994324865 -0.005875951920 1.759150546567 S -1.656120808368 0.005775210738 1.759097158838 C 0.727581232490 -0.002156637396 0.275078648257 C -0.727632364702 0.002140428756 0.275070841206 C 1.578352547720 -0.003607287848 -0.816587503494 C -1.578372818360 0.003630736361 -0.816616451346 C 2.956435327635 -0.007475196558 -0.460475115460 C -2.956470621034 0.007478509371 -0.460558764828 C 3.155303628832 -0.009356880181 0.897674516019 C -3.155407746106 0.009360109730 0.897579828170 H 1.221321656828 -0.001521769471 -1.847018659349 H -1.221306619390 0.001580013936 -1.847035003698 H 3.771149190614 -0.008870660047 -1.186307189203 H -3.771152217577 0.008890147860 -1.186426732275 H 4.096656860183 -0.012362134103 1.444962228422 H -4.096783277584 0.012391238796 1.444829566704 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000005622894 0.000020408228 0.000013839784 S -0.000009300251 -0.000026342054 0.000006190869 C 0.000013946716 -0.000026453506 -0.000001916640 C -0.000006769789 0.000029448135 0.000002744461 C -0.000007052550 -0.000029509263 -0.000022448867 C 0.000009650046 0.000031668538 -0.000018719113 C -0.000015781636 0.000031261729 0.000016540616 C 0.000017560000 -0.000036693167 0.000019699582 C 0.000001423044 -0.000027051927 0.000003548176 C -0.000008748583 0.000032774818 0.000005974677 H -0.000001802015 0.000003007155 -0.000003478513 H 0.000002095613 -0.000003057563 -0.000002832437 H -0.000003007589 0.000007113414 0.000002177813 H 0.000003023064 -0.000008212574 0.000002810474 H -0.000001431967 -0.000001190711 0.000004990825 H 0.000000579350 0.000002826449 0.000004765661 *** Time spent in gradient calculation: 6.64 sec *** * Info * Energy : -1104.3827492153 a.u. * Info * Gradient : 2.724640e-05 a.u. (RMS) * Info * 4.519752e-05 a.u. (Max) * Info * Time : 12.50 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: 632.2065487681 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 241085 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382739712881 0.0000000000 0.00347003 0.00021985 0.00000000 2 -1104.382749232662 -0.0000095198 0.00026884 0.00001313 0.00126464 3 -1104.382749246322 -0.0000000137 0.00016852 0.00000688 0.00043795 4 -1104.382749248934 -0.0000000026 0.00009596 0.00000467 0.00014505 5 -1104.382749250019 -0.0000000011 0.00003363 0.00000179 0.00005132 6 -1104.382749250117 -0.0000000001 0.00002212 0.00000134 0.00002311 7 -1104.382749250183 -0.0000000001 0.00000348 0.00000022 0.00001001 8 -1104.382749250186 -0.0000000000 0.00000215 0.00000014 0.00000241 9 -1104.382749250185 0.0000000000 0.00000028 0.00000001 0.00000097 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.75 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827492502 a.u. Electronic Energy : -1736.5892980183 a.u. Nuclear Repulsion Energy : 632.2065487681 a.u. ------------------------------------ Gradient Norm : 0.0000002772 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: -0.33871 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28206 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26226 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25388 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20804 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05281 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01192 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.72) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.72) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.17) ( 3 C 3s : 0.53) ( 3 C 1p0 : 0.19) ( 3 C 2p+1: 0.24) ( 3 C 2p0 : 0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.53) ( 4 C 1p0 : 0.19) ( 4 C 2p+1: -0.24) ( 4 C 2p0 : 0.23) ( 5 C 3s : -0.18) ( 6 C 3s : -0.18) ( 9 C 2s : -0.16) ( 9 C 3s : -0.65) ( 9 C 2p+1: 0.21) ( 10 C 2s : -0.16) ( 10 C 3s : -0.65) ( 10 C 2p+1: -0.21) ( 11 H 2s : 0.17) ( 12 H 2s : 0.17) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01382 a.u. ( 1 S 3p-1: 0.32) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.31) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.31) ( 7 C 1p-1: 0.26) ( 7 C 2p-1: 0.37) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.37) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.39) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.39) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04103 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.25) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06570 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.54) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.54) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.54) ( 7 C 3s : 0.53) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.67) ( 15 H 2s : -0.33) ( 16 H 2s : -0.33) Ground State Dipole Moment ---------------------------- X : 0.000007 a.u. 0.000019 Debye Y : 0.000004 a.u. 0.000011 Debye Z : -0.310374 a.u. -0.788893 Debye Total : 0.310374 a.u. 0.788893 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 1.656023283198 -0.005079435303 1.758800514661 S -1.656130996603 0.005069159999 1.758742856373 C 0.727571689506 -0.001995065741 0.274765004659 C -0.727649783000 0.002000634635 0.274724901276 C 1.578405227556 -0.003921131783 -0.816852024214 C -1.578436675979 0.003945063431 -0.816929758684 C 2.956514875990 -0.007818606537 -0.460835859449 C -2.956549516459 0.007830259690 -0.460928280671 C 3.155341884400 -0.008864769786 0.897320852337 C -3.155423641071 0.008835597511 0.897222148733 H 1.221377685676 -0.002486899548 -1.847278490896 H -1.221381464297 0.002533228827 -1.847347307174 H 3.771220408414 -0.009770602119 -1.186678470505 H -3.771237710973 0.009795096459 -1.186789860943 H 4.096693673387 -0.011633394854 1.444612442317 H -4.096791519187 0.011581044508 1.444486206556 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000000838306 0.000003670945 0.000000987912 S 0.000001270180 -0.000001353522 0.000004233024 C -0.000006920961 -0.000004546476 0.000007094516 C -0.000000714747 0.000003164780 0.000002469652 C 0.000003186556 -0.000002554129 0.000013730383 C -0.000002319077 0.000002235922 0.000004275433 C 0.000009687741 0.000002631665 -0.000006270196 C -0.000003658418 -0.000001127577 -0.000001876302 C -0.000004382674 -0.000001928714 -0.000002259312 C 0.000003264788 -0.000000337499 -0.000000904234 H 0.000002346234 0.000000635830 0.000003388765 H -0.000001924792 -0.000000489914 0.000002298682 H 0.000001037360 0.000000003206 0.000001343854 H -0.000000221196 0.000000352184 0.000001573505 H -0.000000549855 -0.000000238567 0.000001484474 H 0.000000742598 -0.000000116108 0.000002321021 *** Time spent in gradient calculation: 6.81 sec *** * Info * Energy : -1104.3827492502 a.u. * Info * Gradient : 6.346574e-06 a.u. (RMS) * Info * 1.432484e-05 a.u. (Max) * Info * Time : 12.71 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: 632.2073031978 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 241084 points generated in 0.17 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382751288596 0.0000000000 0.00148103 0.00010176 0.00000000 2 -1104.382749243387 0.0000020452 0.00011261 0.00000542 0.00051743 3 -1104.382749245678 -0.0000000023 0.00007534 0.00000281 0.00018366 4 -1104.382749246092 -0.0000000004 0.00005184 0.00000252 0.00006610 5 -1104.382749246453 -0.0000000004 0.00001422 0.00000099 0.00002712 6 -1104.382749246463 -0.0000000000 0.00001138 0.00000074 0.00000985 7 -1104.382749246482 -0.0000000000 0.00000162 0.00000007 0.00000481 8 -1104.382749246482 0.0000000000 0.00000063 0.00000003 0.00000103 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 8 iterations. Time: 5.19 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827492465 a.u. Electronic Energy : -1736.5900524443 a.u. Nuclear Repulsion Energy : 632.2073031978 a.u. ------------------------------------ Gradient Norm : 0.0000006289 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: -0.33871 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28206 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26226 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25388 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20804 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05281 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01192 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.72) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.72) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.17) ( 3 C 3s : 0.53) ( 3 C 1p0 : 0.19) ( 3 C 2p+1: 0.24) ( 3 C 2p0 : 0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.53) ( 4 C 1p0 : 0.19) ( 4 C 2p+1: -0.24) ( 4 C 2p0 : 0.23) ( 5 C 3s : -0.18) ( 6 C 3s : -0.18) ( 9 C 2s : -0.16) ( 9 C 3s : -0.65) ( 9 C 2p+1: 0.21) ( 10 C 2s : -0.16) ( 10 C 3s : -0.65) ( 10 C 2p+1: -0.21) ( 11 H 2s : 0.17) ( 12 H 2s : 0.17) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01382 a.u. ( 1 S 3p-1: 0.32) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.31) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.31) ( 7 C 1p-1: 0.26) ( 7 C 2p-1: 0.37) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.37) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.39) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.39) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04103 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.25) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06570 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.54) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.54) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.54) ( 7 C 3s : 0.53) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.67) ( 15 H 2s : -0.33) ( 16 H 2s : -0.33) Ground State Dipole Moment ---------------------------- X : 0.000009 a.u. 0.000023 Debye Y : 0.000003 a.u. 0.000008 Debye Z : -0.310374 a.u. -0.788892 Debye Total : 0.310374 a.u. 0.788892 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 1.656000030761 -0.004762288581 1.758207790732 S -1.656123764046 0.004717248185 1.758155783208 C 0.727584161284 -0.001954992747 0.274149354495 C -0.727635749708 0.001949013351 0.274141940385 C 1.578417224583 -0.004074340908 -0.817464758954 C -1.578440598665 0.004094507576 -0.817492050160 C 2.956518239259 -0.007970708215 -0.461411638267 C -2.956558482790 0.007986531444 -0.461500907826 C 3.155328074650 -0.008675597391 0.896749193826 C -3.155426912696 0.008659434347 0.896650647203 H 1.221389390806 -0.002917658925 -1.847891976885 H -1.221376055381 0.002960367022 -1.847906106602 H 3.771239502802 -0.010122747355 -1.187236009015 H -3.771248530393 0.010161516545 -1.187360325993 H 4.096678286988 -0.011296504222 1.444044980134 H -4.096798502601 0.011266055831 1.443910084738 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000003370345 -0.000002796690 0.000004194261 S 0.000000858790 0.000002383181 -0.000001892473 C 0.000000236095 0.000001640027 -0.000000654590 C 0.000007247748 -0.000001151292 0.000004164471 C 0.000002798080 0.000009367124 0.000008239274 C -0.000001449247 -0.000009632020 0.000013959163 C 0.000006618797 -0.000009290464 -0.000004037986 C -0.000007725186 0.000009119713 -0.000003679390 C -0.000005625043 0.000005838319 -0.000000170045 C 0.000001353914 -0.000005375375 0.000001054940 H 0.000000743476 -0.000000682138 0.000003085747 H -0.000000708550 0.000000548361 0.000003868868 H 0.000000758352 -0.000002064179 0.000001524751 H -0.000001130283 0.000002214363 0.000001775858 H -0.000000123555 0.000001647064 0.000001465350 H -0.000000477583 -0.000001765398 0.000000987310 *** Time spent in gradient calculation: 6.66 sec *** * Info * Energy : -1104.3827492465 a.u. * Info * Gradient : 8.010716e-06 a.u. (RMS) * Info * 1.702158e-05 a.u. (Max) * Info * Time : 12.07 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: 632.2146050539 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 241082 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.382766857546 0.0000000000 0.00252648 0.00015303 0.00000000 2 -1104.382749128795 0.0000177288 0.00022067 0.00000990 0.00110682 3 -1104.382749132148 -0.0000000034 0.00022584 0.00001224 0.00034297 4 -1104.382749137390 -0.0000000052 0.00011886 0.00000809 0.00015030 5 -1104.382749139311 -0.0000000019 0.00003242 0.00000215 0.00006495 6 -1104.382749139394 -0.0000000001 0.00002144 0.00000100 0.00001947 7 -1104.382749139452 -0.0000000001 0.00000481 0.00000024 0.00000988 8 -1104.382749139457 -0.0000000000 0.00000120 0.00000007 0.00000267 9 -1104.382749139457 0.0000000000 0.00000044 0.00000002 0.00000064 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.93 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827491395 a.u. Electronic Energy : -1736.5973541933 a.u. Nuclear Repulsion Energy : 632.2146050539 a.u. ------------------------------------ Gradient Norm : 0.0000004363 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: -0.33870 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28206 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26226 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25388 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20804 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05281 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01191 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.72) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.72) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.17) ( 3 C 3s : 0.53) ( 3 C 1p0 : 0.19) ( 3 C 2p+1: 0.24) ( 3 C 2p0 : 0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.53) ( 4 C 1p0 : 0.19) ( 4 C 2p+1: -0.24) ( 4 C 2p0 : 0.23) ( 5 C 3s : -0.18) ( 6 C 3s : -0.18) ( 9 C 2s : -0.16) ( 9 C 3s : -0.65) ( 9 C 2p+1: 0.21) ( 10 C 2s : -0.16) ( 10 C 3s : -0.65) ( 10 C 2p+1: -0.21) ( 11 H 2s : 0.17) ( 12 H 2s : 0.17) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01382 a.u. ( 1 S 3p-1: 0.32) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.31) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.31) ( 7 C 1p-1: 0.26) ( 7 C 2p-1: 0.37) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.37) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.39) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.39) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04103 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.25) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06570 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.54) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.54) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.54) ( 7 C 3s : 0.53) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.67) ( 15 H 2s : -0.33) ( 16 H 2s : -0.33) Ground State Dipole Moment ---------------------------- X : -0.000048 a.u. -0.000121 Debye Y : -0.000003 a.u. -0.000009 Debye Z : -0.310348 a.u. -0.788826 Debye Total : 0.310348 a.u. 0.788826 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 1.655883115031 -0.004292227345 1.752683123276 S -1.655938109969 0.004273139292 1.752641674246 C 0.727549925271 -0.001816357801 0.268567893512 C -0.727659949682 0.001799980428 0.268502540579 C 1.578435649991 -0.004121932000 -0.822966275181 C -1.578516193709 0.004125568643 -0.823066409089 C 2.956515388924 -0.008346267599 -0.466775071136 C -2.956609380421 0.008377928171 -0.466940428578 C 3.155306549500 -0.008400942985 0.891392087283 C -3.155298037002 0.008397222208 0.891245162527 H 1.221365178793 -0.003455599086 -1.853380366201 H -1.221410116167 0.003460622868 -1.853468747483 H 3.771297522431 -0.010926430115 -1.192529916322 H -3.771400243569 0.010998469353 -1.192687272576 H 4.096671182363 -0.010714293389 1.438672714346 H -4.096658078814 0.010658970064 1.438530919901 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000001448866 -0.000018948899 -0.000018459699 S 0.000020587939 0.000020706384 0.000014785802 C -0.000005552448 0.000008639737 -0.000012143467 C -0.000014336862 -0.000008906640 -0.000025651164 C -0.000013003074 0.000069863807 0.000010372820 C -0.000003569541 -0.000071866841 0.000015151985 C -0.000006460425 -0.000062229558 0.000017336655 C -0.000019062983 0.000064418904 -0.000011724523 C 0.000018538190 0.000031493053 0.000023877336 C 0.000025023486 -0.000031745298 0.000006595463 H -0.000013374164 -0.000007937159 0.000006709461 H 0.000010546452 0.000007381400 0.000006066167 H 0.000001361505 -0.000008689310 0.000005098835 H -0.000003250671 0.000010017547 0.000001331207 H 0.000007730153 0.000010381316 -0.000002372489 H -0.000003738452 -0.000012577476 -0.000003149194 *** Time spent in gradient calculation: 6.70 sec *** * Info * Energy : -1104.3827491395 a.u. * Info * Gradient : 4.111185e-05 a.u. (RMS) * Info * 7.353344e-05 a.u. (Max) * Info * Time : 12.78 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: 632.2213291056 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 241086 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-scan_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 -1104.382764557623 0.0000000000 0.00319022 0.00019947 0.00000000 2 -1104.382748734295 0.0000158233 0.00034511 0.00001258 0.00146285 3 -1104.382748728322 0.0000000060 0.00045251 0.00002124 0.00049220 4 -1104.382748755922 -0.0000000276 0.00010341 0.00000419 0.00022743 5 -1104.382748757112 -0.0000000012 0.00005256 0.00000329 0.00007836 6 -1104.382748757437 -0.0000000003 0.00002361 0.00000164 0.00002981 7 -1104.382748757501 -0.0000000001 0.00001036 0.00000055 0.00001300 8 -1104.382748757516 -0.0000000000 0.00000142 0.00000007 0.00000497 9 -1104.382748757516 0.0000000000 0.00000065 0.00000003 0.00000084 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 9 iterations. Time: 5.77 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3827487575 a.u. Electronic Energy : -1736.6040778632 a.u. Nuclear Repulsion Energy : 632.2213291056 a.u. ------------------------------------ Gradient Norm : 0.0000006454 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: -0.33870 a.u. ( 1 S 4s : 0.17) ( 1 S 1p0 : 0.15) ( 1 S 2p0 : 0.28) ( 1 S 3p0 : 0.31) ( 2 S 4s : -0.17) ( 2 S 1p0 : -0.15) ( 2 S 2p0 : -0.28) ( 2 S 3p0 : -0.31) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28206 a.u. ( 3 C 1p-1: -0.26) ( 3 C 2p-1: -0.18) ( 4 C 1p-1: -0.26) ( 4 C 2p-1: -0.18) ( 7 C 1p-1: 0.18) ( 8 C 1p-1: 0.18) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.19) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26226 a.u. ( 1 S 2p-1: 0.25) ( 1 S 3p-1: 0.35) ( 2 S 2p-1: 0.25) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: -0.20) ( 5 C 2p-1: -0.15) ( 6 C 1p-1: -0.20) ( 6 C 2p-1: -0.15) ( 7 C 1p-1: -0.21) ( 8 C 1p-1: -0.21) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25387 a.u. ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.35) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.35) ( 5 C 1p-1: 0.21) ( 6 C 1p-1: -0.21) ( 7 C 1p-1: 0.20) ( 8 C 1p-1: -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20804 a.u. ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.20) ( 4 C 1p-1: -0.24) ( 4 C 2p-1: -0.20) ( 5 C 1p-1: 0.22) ( 5 C 2p-1: 0.16) ( 6 C 1p-1: -0.22) ( 6 C 2p-1: -0.16) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.22) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05281 a.u. ( 1 S 2p-1: -0.16) ( 1 S 3p-1: -0.33) ( 2 S 2p-1: -0.16) ( 2 S 3p-1: -0.33) ( 3 C 1p-1: 0.23) ( 3 C 2p-1: 0.24) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.24) ( 5 C 1p-1: -0.23) ( 5 C 2p-1: -0.27) ( 6 C 1p-1: -0.23) ( 6 C 2p-1: -0.27) ( 9 C 1p-1: 0.26) ( 9 C 2p-1: 0.30) ( 10 C 1p-1: 0.26) ( 10 C 2p-1: 0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.01190 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.72) ( 1 S 3p0 : 0.24) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.72) ( 2 S 3p0 : 0.24) ( 3 C 2s : 0.17) ( 3 C 3s : 0.53) ( 3 C 1p0 : 0.19) ( 3 C 2p+1: 0.24) ( 3 C 2p0 : 0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.53) ( 4 C 1p0 : 0.19) ( 4 C 2p+1: -0.24) ( 4 C 2p0 : 0.23) ( 5 C 3s : -0.18) ( 6 C 3s : -0.18) ( 9 C 2s : -0.16) ( 9 C 3s : -0.65) ( 9 C 2p+1: 0.21) ( 10 C 2s : -0.16) ( 10 C 3s : -0.65) ( 10 C 2p+1: -0.21) ( 11 H 2s : 0.17) ( 12 H 2s : 0.17) ( 15 H 2s : 0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01382 a.u. ( 1 S 3p-1: 0.32) ( 2 S 3p-1: -0.32) ( 3 C 1p-1: -0.24) ( 3 C 2p-1: -0.31) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.31) ( 7 C 1p-1: 0.26) ( 7 C 2p-1: 0.37) ( 8 C 1p-1: -0.26) ( 8 C 2p-1: -0.37) ( 9 C 1p-1: -0.27) ( 9 C 2p-1: -0.39) ( 10 C 1p-1: 0.27) ( 10 C 2p-1: 0.39) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04103 a.u. ( 3 C 2p-1: -0.17) ( 4 C 2p-1: -0.17) ( 5 C 1p-1: 0.25) ( 5 C 2p-1: 0.44) ( 6 C 1p-1: 0.25) ( 6 C 2p-1: 0.44) ( 7 C 1p-1: -0.31) ( 7 C 2p-1: -0.53) ( 8 C 1p-1: -0.31) ( 8 C 2p-1: -0.53) ( 9 C 1p-1: 0.19) ( 9 C 2p-1: 0.35) ( 10 C 1p-1: 0.19) ( 10 C 2p-1: 0.35) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.06570 a.u. ( 1 S 3s : 0.15) ( 1 S 4s : 0.17) ( 1 S 3p+1: 0.17) ( 1 S 3p0 : -0.21) ( 2 S 3s : 0.15) ( 2 S 4s : 0.17) ( 2 S 3p+1: -0.17) ( 2 S 3p0 : -0.21) ( 5 C 3s : 0.54) ( 5 C 1p0 : -0.17) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : -0.54) ( 6 C 3s : 0.54) ( 6 C 1p0 : -0.17) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : -0.54) ( 7 C 3s : 0.53) ( 8 C 3s : 0.53) ( 9 C 2p+1: 0.26) ( 10 C 2p+1: -0.26) ( 11 H 2s : -1.05) ( 12 H 2s : -1.05) ( 13 H 2s : -0.67) ( 14 H 2s : -0.67) ( 15 H 2s : -0.33) ( 16 H 2s : -0.33) Ground State Dipole Moment ---------------------------- X : -0.000012 a.u. -0.000031 Debye Y : -0.000013 a.u. -0.000033 Debye Z : -0.310322 a.u. -0.788759 Debye Total : 0.310322 a.u. 0.788759 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 1.655638334387 -0.003858669394 1.737938691478 S -1.655846955036 0.003776531547 1.737933594206 C 0.727659955713 -0.001663893854 0.253604687264 C -0.727549389032 0.001608068796 0.253809146551 C 1.578572209971 -0.004190956931 -0.837894891703 C -1.578572589940 0.004191167648 -0.837585009411 C 2.956571491123 -0.008852728080 -0.481378625899 C -2.956693183393 0.008917982477 -0.481502302260 C 3.155147299013 -0.008116678496 0.876831884940 C -3.155311995754 0.008132080815 0.876693756202 H 1.221474833290 -0.004179970660 -1.868301620915 H -1.221365259264 0.004180208146 -1.867945228208 H 3.771524651777 -0.011973259298 -1.206938414636 H -3.771533021631 0.012127485146 -1.207194452310 H 4.096501646629 -0.010090959664 1.424136422925 H -4.096713157306 0.010006038354 1.423918393273 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000028975972 -0.000046915156 0.000016006467 S 0.000018601081 0.000047066774 -0.000035160171 C 0.000061657195 0.000022891834 -0.000072727931 C 0.000044693863 -0.000022244384 -0.000007798003 C -0.000003260281 0.000148384262 -0.000038948228 C -0.000004430570 -0.000151329769 0.000083630962 C -0.000024160413 -0.000130655502 0.000027849493 C -0.000048641201 0.000132055131 -0.000022779699 C -0.000005204366 0.000070363432 0.000039155048 C 0.000008292532 -0.000065992152 0.000026101385 H -0.000029496795 -0.000020766757 0.000007256539 H 0.000024746836 0.000019242269 0.000021776964 H 0.000000675387 -0.000017997805 0.000007216158 H -0.000010904737 0.000020303299 0.000005303599 H 0.000011909057 0.000020984384 -0.000006107420 H -0.000015504204 -0.000025389268 -0.000017014626 *** Time spent in gradient calculation: 6.56 sec *** * Info * Energy : -1104.3827487575 a.u. * Info * Gradient : 8.966357e-05 a.u. (RMS) * Info * 1.729580e-04 a.u. (Max) * Info * Time : 12.48 sec * Info * Geometry optimization completed. Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.655638334387 -0.003858669394 1.737938691478 S -1.655846955036 0.003776531547 1.737933594206 C 0.727659955713 -0.001663893854 0.253604687264 C -0.727549389032 0.001608068796 0.253809146551 C 1.578572209971 -0.004190956931 -0.837894891703 C -1.578572589940 0.004191167648 -0.837585009411 C 2.956571491123 -0.008852728080 -0.481378625899 C -2.956693183393 0.008917982477 -0.481502302260 C 3.155147299013 -0.008116678496 0.876831884940 C -3.155311995754 0.008132080815 0.876693756202 H 1.221474833290 -0.004179970660 -1.868301620915 H -1.221365259264 0.004180208146 -1.867945228208 H 3.771524651777 -0.011973259298 -1.206938414636 H -3.771533021631 0.012127485146 -1.207194452310 H 4.096501646629 -0.010090959664 1.424136422925 H -4.096713157306 0.010006038354 1.423918393273 Summary of Geometry Scan ========================== Scan Energy (a.u.) Relative Energy (a.u.) Relative Energy (kJ/mol) ---------------------------------------------------------------------------------- 1 -1104.384135484994 0.000069403246 0.1822181986 2 -1104.384204888241 0.000000000000 0.0000000000 3 -1104.383351337779 0.000853550462 2.2409964294 4 -1104.381160196778 0.003044691462 7.9938363371 5 -1104.379529359925 0.004675528316 12.2755979082 6 -1104.380785612020 0.003419276221 8.9773084848 7 -1104.382705297039 0.001499591202 3.9371761602 8 -1104.383093528874 0.001111359367 2.9178736164 9 -1104.382748757516 0.001456130725 3.8230706930 *** Time spent in Optimization Driver: 1976.17 sec * Info * Optimization results written to file: bithio-scan.h5 !========================================================================================================================! ! VeloxChem execution completed at Fri May 9 17:02:27 2025. ! !========================================================================================================================! ! Total execution time is 1985.70 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. ! !========================================================================================================================!