!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Mar 9 15:17:54 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file eth-smd.inp... * Info * @jobs * Info * task: scf * Info * @end * Info * @method_settings * Info * basis: def2-svp * Info * xcfun: b3lyp * Info * solvation_model: smd * Info * smd_solvent: water * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z H 1.885300000000 -0.040100000000 1.085400000000 C 1.269900000000 -0.047700000000 0.177200000000 H 1.584000000000 0.800700000000 -0.444900000000 H 1.508900000000 -0.963600000000 -0.379100000000 C -0.203300000000 0.028200000000 0.534500000000 H -0.499300000000 -0.828700000000 1.171400000000 H -0.423500000000 0.951300000000 1.106400000000 O -0.939400000000 0.015700000000 -0.667400000000 H -1.854000000000 0.062600000000 -0.425200000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 9 Number of alpha electrons : 13 Number of beta electrons : 13 * 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 H (2S,1P) (4S,1P) C (3S,2P,1D) (7S,4P,1D) O (3S,2P,1D) (7S,4P,1D) Contracted Basis Functions : 72 Primitive Basis Functions : 114 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Superposition of Atomic Densities Convergence Accelerator : Two Level Direct Inversion of Iterative Subspace Max. Number of Iterations : 50 Max. Number of Error Vectors : 10 Convergence Threshold : 1.0e-06 ERI Screening Threshold : 1.0e-12 Linear Dependence Threshold : 1.0e-06 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Solvation Model : SMD C-PCM Dielectric Constant : 78.355 C-PCM Points per Hydrogen Sphere: 110 C-PCM Points per non-H Sphere : 194 * Info * Nuclear repulsion energy: 81.9732037765 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 115629 points generated in 0.06 sec. * Info * Using the SMD solvation model. A. V. Marenich, C. J. Cramer, D. G. Truhlar, J. Phys. Chem. B, 2009, 113, 6378-6396. * Info * Using C-PCM with the ISWIG discretization method. A. W. Lange, J. M. Herbert, J. Chem. Phys. 2010, 133, 244111. * Info * C-PCM grid with 778 points generated in 0.03 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -153.896816786661 a.u. Time: 0.23 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -154.926447291678 0.0000000000 0.22537469 0.01458682 0.00000000 2 -154.928305930985 -0.0018586393 0.18094230 0.01439569 0.13561103 3 -154.932386496924 -0.0040805659 0.02414621 0.00154591 0.06242969 4 -154.932450860807 -0.0000643639 0.00525372 0.00039587 0.00765438 5 -154.932452969004 -0.0000021082 0.00224204 0.00017232 0.00189911 6 -154.932453410886 -0.0000004419 0.00014710 0.00000819 0.00058425 7 -154.932453412778 -0.0000000019 0.00007344 0.00000471 0.00006063 8 -154.932453413434 -0.0000000007 0.00000694 0.00000046 0.00002261 9 -154.932453413456 -0.0000000000 0.00000054 0.00000004 0.00000334 * Info * Checkpoint written to file: eth-smd_scf.h5 * Info * SCF results written to file: eth-smd.h5 *** SCF converged in 9 iterations. Time: 1.46 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -154.9324534135 a.u. Electronic Energy : -236.8978218506 a.u. SMD Solvation Energy : -0.0078353393 a.u ... ENP contribution : -0.0115128520 a.u. ... CDS contribution : 0.0036775127 a.u. Nuclear Repulsion Energy : 81.9732037765 a.u. ------------------------------------ Gradient Norm : 0.0000005357 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. 9: -------------------------- Occupation: 2.000 Energy: -0.40264 a.u. ( 2 C 1p+1: -0.24) ( 2 C 1p0 : 0.20) ( 5 C 1p+1: 0.34) ( 5 C 2p+1: 0.17) ( 8 O 3s : 0.18) ( 8 O 1p0 : -0.38) ( 8 O 2p0 : -0.24) Molecular Orbital No. 10: -------------------------- Occupation: 2.000 Energy: -0.37379 a.u. ( 1 H 1s : -0.38) ( 1 H 2s : -0.18) ( 2 C 1p+1: -0.21) ( 2 C 1p0 : -0.37) ( 8 O 1p+1: -0.16) Molecular Orbital No. 11: -------------------------- Occupation: 2.000 Energy: -0.35909 a.u. ( 2 C 1p-1: -0.38) ( 2 C 2p-1: -0.17) ( 3 H 1s : -0.28) ( 4 H 1s : 0.28) ( 5 C 1p-1: 0.18) ( 8 O 1p-1: 0.24) ( 8 O 2p-1: 0.17) Molecular Orbital No. 12: -------------------------- Occupation: 2.000 Energy: -0.33044 a.u. ( 2 C 1p+1: 0.27) ( 5 C 1p+1: -0.21) ( 5 C 1p0 : 0.25) ( 6 H 1s : 0.16) ( 7 H 1s : 0.16) ( 8 O 3s : 0.24) ( 8 O 1p+1: 0.19) ( 8 O 1p0 : -0.35) ( 8 O 2p0 : -0.25) ( 9 H 1s : -0.19) Molecular Orbital No. 13: -------------------------- Occupation: 2.000 Energy: -0.26654 a.u. ( 5 C 1p-1: 0.22) ( 6 H 1s : -0.23) ( 6 H 2s : -0.16) ( 7 H 1s : 0.23) ( 7 H 2s : 0.16) ( 8 O 1p-1: -0.55) ( 8 O 2p-1: -0.43) Molecular Orbital No. 14: -------------------------- Occupation: 0.000 Energy: 0.06733 a.u. ( 1 H 2s : -0.72) ( 2 C 3s : 1.05) ( 2 C 2p+1: 0.37) ( 3 H 2s : -0.47) ( 4 H 2s : -0.47) ( 5 C 3s : 1.38) ( 5 C 1p0 : 0.20) ( 5 C 2p0 : 0.48) ( 6 H 2s : -0.88) ( 7 H 2s : -0.88) ( 8 O 3s : 0.46) ( 8 O 2p+1: -0.18) ( 9 H 2s : -0.76) Molecular Orbital No. 15: -------------------------- Occupation: 0.000 Energy: 0.09575 a.u. ( 1 H 2s : -0.75) ( 2 C 2s : 0.16) ( 2 C 3s : 2.50) ( 2 C 2p0 : -0.19) ( 3 H 2s : -1.11) ( 4 H 2s : -1.11) ( 5 C 3s : -0.49) ( 5 C 2p+1: -0.42) ( 8 O 3s : -0.51) ( 8 O 2p+1: 0.21) ( 8 O 2p0 : -0.16) ( 9 H 2s : 0.75) Molecular Orbital No. 16: -------------------------- Occupation: 0.000 Energy: 0.12449 a.u. ( 2 C 1p-1: -0.25) ( 2 C 2p-1: -0.67) ( 3 H 2s : 1.03) ( 4 H 2s : -1.04) ( 5 C 1p-1: -0.30) ( 5 C 2p-1: -0.79) ( 6 H 2s : -1.16) ( 7 H 2s : 1.17) Molecular Orbital No. 17: -------------------------- Occupation: 0.000 Energy: 0.13300 a.u. ( 2 C 3s : -1.61) ( 2 C 2p+1: 0.25) ( 2 C 2p0 : 0.22) ( 3 H 2s : 0.77) ( 4 H 2s : 0.76) ( 5 C 2s : 0.21) ( 5 C 3s : 2.27) ( 5 C 2p0 : 0.21) ( 6 H 2s : -1.22) ( 7 H 2s : -1.22) ( 8 O 3s : -0.67) ( 8 O 2p+1: 0.15) ( 8 O 2p0 : -0.19) ( 9 H 2s : 0.77) Molecular Orbital No. 18: -------------------------- Occupation: 0.000 Energy: 0.14789 a.u. ( 1 H 2s : 2.07) ( 2 C 3s : -0.55) ( 2 C 1p0 : -0.34) ( 2 C 2p+1: -0.31) ( 2 C 2p0 : -1.24) ( 3 H 2s : -0.68) ( 4 H 2s : -0.68) ( 5 C 3s : 0.71) ( 5 C 2p0 : 0.42) ( 6 H 2s : -0.48) ( 7 H 2s : -0.49) Ground State Dipole Moment ---------------------------- X : -0.354244 a.u. -0.900399 Debye Y : 0.040480 a.u. 0.102889 Debye Z : 0.716725 a.u. 1.821732 Debye Total : 0.800513 a.u. 2.034702 Debye !========================================================================================================================! ! VeloxChem execution completed at Mon Mar 9 15:17:55 2026. ! !========================================================================================================================! ! Total execution time is 1.82 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. ! !========================================================================================================================!