!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Thu Jun 18 10:20:03 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file hs276-pe.inp... * Info * @jobs * Info * task: scf * Info * @end * Info * @method_settings * Info * basis: cc-pvdz * Info * potfile: hs276-pe.pot * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 4.339956021500 0.030542894600 0.082814478600 C 4.409557653800 1.368361015800 -0.323519259500 H 3.513402764300 1.993760190300 -0.392403299300 N 5.572339554300 1.919743373700 -0.648874392400 C 6.693527930900 1.175779413300 -0.586432916800 H 7.622406821500 1.687595105200 -0.861642583900 C 6.727691010800 -0.163591845200 -0.210784558100 H 7.669503230000 -0.716226613700 -0.192442857300 C 5.509753707500 -0.772074716200 0.133629353700 C 5.100982469800 -2.087824065700 0.540643560400 H 5.737299856800 -2.957065483800 0.689287362800 C 3.743880116900 -2.044376359800 0.722649761000 H 3.054306225100 -2.821426570600 1.046261903400 N 3.260950845100 -0.768336055400 0.454983548300 C 1.926007537600 -0.374984551000 0.528317658800 S 0.678299339100 -1.388971657600 -0.154261377800 C 1.406115373000 0.782477001700 1.060162572800 H 2.018114321500 1.541616061300 1.545470354600 C -0.006885119400 0.847746565200 0.939868012600 H -0.605931397700 1.674121442100 1.324524116200 C -0.566747846700 -0.258021139800 0.329442961800 C -1.960433749300 -0.553335963800 0.079212364800 C -2.527728514800 -1.753558731500 -0.327027774800 H -1.941688198300 -2.656554300300 -0.503160431400 C -3.932110426000 -1.683175328300 -0.468422385300 H -4.576687763700 -2.508185843900 -0.771704273500 S -3.178744284100 0.676407875500 0.276409937800 C -4.439051163300 -0.434756502400 -0.173176694400 C -5.855681064100 -0.049904861400 -0.224072198100 O -6.757453030300 -0.792779963700 -0.536340582900 O -6.032843702200 1.242038298800 0.121423302400 C -7.376279586500 1.718278319700 0.102153914900 H -8.004463386000 1.145050137400 0.800943857400 H -7.332151587600 2.771427076000 0.405372317000 H -7.808567884500 1.628478144200 -0.906097381100 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 35 Number of alpha electrons : 88 Number of beta electrons : 88 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlxsrc/lib/python3.13/site-packages/veloxchem/basis/CC-PVDZ Molecular Basis (Atomic Basis) ================================ Basis: CC-PVDZ Atom Contracted GTOs Primitive GTOs C (3S,2P,1D) (17S,4P,1D) H (2S,1P) (4S,1P) N (3S,2P,1D) (17S,4P,1D) S (4S,3P,1D) (34S,15P,1D) O (3S,2P,1D) (17S,4P,1D) Contracted Basis Functions : 390 Primitive Basis Functions : 966 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Hartree-Fock with PE Initial Guess Model : Superposition of Atomic Densities Convergence Accelerator : Two Level Direct Inversion of Iterative Subspace Max. Number of Iterations : 50 Max. Number of Error Vectors : 10 Convergence Threshold : 1.0e-06 ERI Screening Threshold : 1.0e-12 Linear Dependence Threshold : 1.0e-06 * Info * Nuclear repulsion energy: 1962.0450116779 a.u. * Info * Reading polarizable embedding: hs276-pe.json * Info * Embedding settings: * Info * - embedding_method : PE * Info * - induced_dipoles * Info * - solver : jidiis * Info * - threshold : 1e-08 * Info * - max_iterations : 100 * Info * - mic : False * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.02 sec. * Info * Orthogonalization matrix computed in 0.01 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -1703.982052375958 a.u. Time: 13.07 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.03 sec. * Info * Orthogonalization matrix computed in 0.02 sec. Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1704.483543991153 0.0000000000 0.36325511 0.01268394 0.00000000 2 -1704.499497774523 -0.0159537834 0.13557424 0.00518284 0.24612277 3 -1704.501638600569 -0.0021408260 0.03748572 0.00140203 0.04749799 4 -1704.501846625099 -0.0002080245 0.01394960 0.00044068 0.01724413 5 -1704.501894752686 -0.0000481276 0.00554356 0.00013310 0.00889860 6 -1704.501909230862 -0.0000144782 0.00328736 0.00009380 0.00467921 7 -1704.501916751949 -0.0000075211 0.00164603 0.00005381 0.00389449 8 -1704.501919379458 -0.0000026275 0.00075304 0.00001968 0.00296510 9 -1704.501919695369 -0.0000003159 0.00025734 0.00000846 0.00101129 10 -1704.501919732770 -0.0000000374 0.00010729 0.00000248 0.00034984 11 -1704.501919737230 -0.0000000045 0.00004257 0.00000144 0.00009832 12 -1704.501919738201 -0.0000000010 0.00001763 0.00000051 0.00004723 13 -1704.501919738437 -0.0000000002 0.00000791 0.00000021 0.00001945 14 -1704.501919738557 -0.0000000001 0.00000371 0.00000012 0.00000869 15 -1704.501919738520 0.0000000000 0.00000154 0.00000005 0.00000404 16 -1704.501919738493 0.0000000000 0.00000075 0.00000003 0.00000131 * Info * Checkpoint written to file: hs276-pe_scf.h5 * Info * SCF results written to file: hs276-pe.h5 *** SCF converged in 16 iterations. Time: 96.53 sec. Spin-Restricted Hartree-Fock with PE: ------------------------------------- Total Energy : -1704.5019197385 a.u. Electronic Energy : -3666.5469314164 a.u. Nuclear Repulsion Energy : 1962.0450116779 a.u. ------------------------------------ Gradient Norm : 0.0000007546 a.u. Polarizable Embedding (PE) Energy Contributions ------------------------------------ Electrostatic Contribution : -0.0066577451 a.u. Induced Contribution : -0.0386889685 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. 84: -------------------------- Occupation: 2.000 Energy: -0.35445 a.u. ( 16 S 2p-1: -0.15) ( 16 S 2p0 : 0.27) ( 16 S 3p0 : 0.28) ( 19 C 1p0 : -0.16) ( 23 C 1p0 : 0.16) ( 25 C 1p0 : 0.19) ( 27 S 2p0 : -0.28) ( 27 S 3p0 : -0.29) Molecular Orbital No. 85: -------------------------- Occupation: 2.000 Energy: -0.34788 a.u. ( 16 S 2p0 : -0.27) ( 16 S 3p0 : -0.28) ( 17 C 1p0 : 0.16) ( 19 C 1p0 : 0.16) ( 23 C 1p0 : 0.18) ( 25 C 1p0 : 0.17) ( 27 S 2p0 : -0.29) ( 27 S 3p0 : -0.30) Molecular Orbital No. 86: -------------------------- Occupation: 2.000 Energy: -0.29055 a.u. ( 1 C 1p0 : -0.27) ( 1 C 2p0 : -0.20) ( 2 C 1p0 : -0.16) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.19) Molecular Orbital No. 87: -------------------------- Occupation: 2.000 Energy: -0.29003 a.u. ( 1 C 1p0 : -0.15) ( 4 N 1p0 : 0.20) ( 4 N 2p0 : 0.17) ( 7 C 1p0 : -0.20) ( 7 C 2p0 : -0.16) ( 9 C 1p0 : -0.18) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) ( 12 C 1p0 : 0.25) ( 12 C 2p0 : 0.22) Molecular Orbital No. 88: -------------------------- Occupation: 2.000 Energy: -0.25384 a.u. ( 2 C 1p0 : -0.17) ( 5 C 1p0 : 0.17) ( 7 C 1p0 : 0.16) ( 10 C 1p0 : -0.17) ( 10 C 2p0 : -0.16) ( 14 N 1p0 : 0.24) ( 14 N 2p0 : 0.23) ( 15 C 1p0 : -0.15) ( 21 C 1p0 : 0.19) ( 21 C 2p0 : 0.20) Molecular Orbital No. 89: -------------------------- Occupation: 0.000 Energy: 0.05540 a.u. ( 15 C 1p0 : -0.18) ( 15 C 2p0 : -0.23) ( 16 S 3p0 : 0.20) ( 19 C 1p0 : 0.17) ( 19 C 2p0 : 0.25) ( 21 C 2p0 : -0.15) ( 22 C 1p0 : -0.24) ( 22 C 2p0 : -0.31) ( 23 C 2p0 : 0.16) ( 25 C 1p0 : 0.17) ( 25 C 2p0 : 0.26) ( 27 S 2p0 : 0.17) ( 27 S 3p0 : 0.32) ( 28 C 1p0 : -0.19) ( 28 C 2p0 : -0.31) ( 29 C 1p0 : -0.15) Molecular Orbital No. 90: -------------------------- Occupation: 0.000 Energy: 0.12321 a.u. ( 2 C 2p-1: -0.17) ( 3 H 2s : 0.19) ( 4 N 2p0 : 0.19) ( 7 C 2p0 : -0.17) ( 9 C 2p0 : 0.18) ( 10 C 2p0 : 0.21) ( 12 C 1p0 : -0.19) ( 12 C 2p0 : -0.31) ( 15 C 1p0 : 0.20) ( 15 C 2p0 : 0.31) ( 16 S 3p0 : -0.24) ( 17 C 2p-1: 0.22) ( 17 C 2p0 : -0.19) ( 21 C 2p-1: -0.23) ( 21 C 2p0 : 0.19) ( 23 C 2p0 : -0.16) ( 25 C 1p0 : 0.17) ( 25 C 2p0 : 0.30) ( 28 C 2p0 : -0.19) Molecular Orbital No. 91: -------------------------- Occupation: 0.000 Energy: 0.13804 a.u. ( 2 C 1p0 : 0.21) ( 2 C 2p0 : 0.30) ( 4 N 1p0 : -0.15) ( 4 N 2p0 : -0.21) ( 7 C 1p0 : 0.19) ( 7 C 2p0 : 0.32) ( 9 C 2p0 : -0.16) ( 12 C 1p0 : 0.18) ( 12 C 2p0 : 0.33) ( 14 N 2p0 : -0.19) ( 15 C 2p-1: -0.28) ( 15 C 2p0 : 0.21) ( 16 S 3p+1: -0.24) ( 16 S 3p0 : -0.22) ( 17 C 2p0 : -0.22) ( 18 H 2s : 0.25) ( 21 C 2p0 : 0.25) ( 23 C 2p0 : -0.18) ( 25 C 2p0 : 0.26) Molecular Orbital No. 92: -------------------------- Occupation: 0.000 Energy: 0.18022 a.u. ( 1 C 2p0 : 0.25) ( 2 C 3s : 0.22) ( 2 C 2p0 : -0.23) ( 5 C 2p0 : 0.20) ( 7 C 2p0 : -0.20) ( 9 C 3s : -0.21) ( 10 C 3s : 0.42) ( 11 H 2s : -0.17) ( 12 C 3s : 0.52) ( 12 C 2p+1: -0.38) ( 12 C 2p-1: -0.63) ( 12 C 2p0 : 0.28) ( 13 H 2s : -1.20) ( 15 C 3s : 0.39) ( 15 C 2p0 : -0.22) ( 16 S 4s : 0.17) ( 16 S 2p+1: -0.16) ( 16 S 3p+1: -0.61) ( 17 C 2p0 : 0.22) ( 19 C 2p0 : -0.24) ( 21 C 3s : -0.59) ( 21 C 2p+1: -0.25) ( 21 C 2p-1: 0.18) ( 22 C 3s : -0.18) ( 23 C 2p-1: 0.21) ( 24 H 2s : 0.20) Molecular Orbital No. 93: -------------------------- Occupation: 0.000 Energy: 0.18562 a.u. ( 1 C 3s : -0.24) ( 1 C 1p0 : -0.20) ( 1 C 2p-1: -0.21) ( 1 C 2p0 : -0.28) ( 2 C 2p+1: 0.21) ( 2 C 2p-1: -0.19) ( 2 C 2p0 : 0.17) ( 3 H 2s : 0.41) ( 4 N 2p0 : 0.15) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.32) ( 7 C 2p0 : 0.18) ( 9 C 2p0 : 0.21) ( 10 C 3s : 0.33) ( 11 H 2s : -0.24) ( 12 C 3s : 0.28) ( 12 C 2p+1: -0.27) ( 12 C 2p-1: -0.36) ( 13 H 2s : -0.70) ( 15 C 3s : 0.31) ( 16 S 4s : 0.26) ( 16 S 3p+1: -0.42) ( 16 S 3p-1: 0.15) ( 17 C 2p+1: -0.21) ( 17 C 2p0 : -0.25) ( 18 H 2s : 0.17) ( 19 C 3s : -0.25) ( 19 C 2p0 : 0.29) ( 20 H 2s : -0.18) ( 21 C 3s : -0.31) ( 21 C 2p-1: 0.39) ( 22 C 3s : 0.15) ( 22 C 2p0 : -0.15) ( 23 C 3s : -0.17) ( 23 C 2p0 : 0.28) ( 24 H 2s : 0.19) ( 25 C 2p-1: 0.19) ( 25 C 2p0 : -0.15) ( 26 H 2s : 0.19) ( 27 S 3p+1: -0.16) Ground State Dipole Moment ---------------------------- X : 1.220538 a.u. 3.102299 Debye Y : -0.214854 a.u. -0.546103 Debye Z : 0.914625 a.u. 2.324746 Debye Total : 1.540265 a.u. 3.914962 Debye !========================================================================================================================! ! VeloxChem execution completed at Thu Jun 18 10:21:54 2026. ! !========================================================================================================================! ! Total execution time is 111.75 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. ! !========================================================================================================================!