!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Fri May 9 12:49:32 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file h2o-esp.inp... * Info * @jobs * Info * task: esp charges * Info * @end * Info * @method_settings * Info * basis: 6-31g * Info * @end * Info * @esp_charges * Info * number_layers: 5 * Info * density: 10.0 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z O 0.000000000000 0.000000000000 -0.165350700000 H 0.749368200000 0.000000000000 0.442432900000 H -0.749368200000 0.000000000000 0.442432900000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 3 Number of alpha electrons : 5 Number of beta electrons : 5 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/basis/6-31G Molecular Basis (Atomic Basis) ================================ Basis: 6-31G Atom Contracted GTOs Primitive GTOs O (3S,2P) (10S,4P) H (2S) (4S) Contracted Basis Functions : 13 Primitive Basis Functions : 30 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Hartree-Fock 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: 9.1282837280 a.u. * 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: -75.982640036712 a.u. Time: 0.01 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -75.982640136272 0.0000000000 0.00045557 0.00012286 0.00000000 2 -75.982640160297 -0.0000000240 0.00015431 0.00003462 0.00012465 3 -75.982640166506 -0.0000000062 0.00001823 0.00000347 0.00010577 4 -75.982640166593 -0.0000000001 0.00000275 0.00000066 0.00001213 5 -75.982640166596 -0.0000000000 0.00000042 0.00000008 0.00000206 * Info * Checkpoint written to file: h2o-esp_scf.h5 * Info * SCF results written to file: h2o-esp.h5 *** SCF converged in 5 iterations. Time: 0.01 sec. Spin-Restricted Hartree-Fock: ----------------------------- Total Energy : -75.9826401666 a.u. Electronic Energy : -85.1109238946 a.u. Nuclear Repulsion Energy : 9.1282837280 a.u. ------------------------------------ Gradient Norm : 0.0000004190 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. 1: -------------------------- Occupation: 2.000 Energy: -20.56384 a.u. ( 1 O 1s : -1.00) Molecular Orbital No. 2: -------------------------- Occupation: 2.000 Energy: -1.35527 a.u. ( 1 O 1s : 0.21) ( 1 O 2s : -0.47) ( 1 O 3s : -0.48) Molecular Orbital No. 3: -------------------------- Occupation: 2.000 Energy: -0.70135 a.u. ( 1 O 1p+1: -0.51) ( 1 O 2p+1: -0.27) ( 2 H 1s : -0.26) ( 3 H 1s : 0.26) Molecular Orbital No. 4: -------------------------- Occupation: 2.000 Energy: -0.56456 a.u. ( 1 O 2s : -0.18) ( 1 O 3s : -0.31) ( 1 O 1p0 : 0.55) ( 1 O 2p0 : 0.40) Molecular Orbital No. 5: -------------------------- Occupation: 2.000 Energy: -0.50226 a.u. ( 1 O 1p-1: -0.64) ( 1 O 2p-1: -0.51) Molecular Orbital No. 6: -------------------------- Occupation: 0.000 Energy: 0.20129 a.u. ( 1 O 3s : 1.16) ( 1 O 1p0 : 0.24) ( 1 O 2p0 : 0.49) ( 2 H 2s : -0.98) ( 3 H 2s : -0.98) Molecular Orbital No. 7: -------------------------- Occupation: 0.000 Energy: 0.29726 a.u. ( 1 O 1p+1: -0.34) ( 1 O 2p+1: -0.81) ( 2 H 2s : 1.38) ( 3 H 2s : -1.38) Molecular Orbital No. 8: -------------------------- Occupation: 0.000 Energy: 1.04074 a.u. ( 1 O 2p+1: -0.71) ( 2 H 1s : 0.97) ( 2 H 2s : -0.53) ( 3 H 1s : -0.97) ( 3 H 2s : 0.53) Molecular Orbital No. 9: -------------------------- Occupation: 0.000 Energy: 1.16346 a.u. ( 1 O 1p-1: 0.96) ( 1 O 2p-1: -1.04) Molecular Orbital No. 10: -------------------------- Occupation: 0.000 Energy: 1.18519 a.u. ( 1 O 2s : -0.22) ( 1 O 3s : 0.21) ( 1 O 1p0 : -0.77) ( 1 O 2p0 : 0.39) ( 2 H 1s : 0.75) ( 2 H 2s : -0.54) ( 3 H 1s : 0.75) ( 3 H 2s : -0.54) Ground State Dipole Moment ---------------------------- X : 0.000000 a.u. 0.000000 Debye Y : 0.000000 a.u. 0.000000 Debye Z : 1.053053 a.u. 2.676593 Debye Total : 1.053053 a.u. 2.676593 Debye RESP Charges Driver Setup =========================== Number of Conformers : 1 Number of Layers : 5 Points per Square Angstrom : 10.0 Total Number of Grid Points : 4193 Merz-Kollman ESP Charges -------------------------- No. Atom Charge (a.u.) ------------------------------- 1 O -0.924862 2 H 0.462365 3 H 0.462497 ------------------------------- Total Charge : 0.000000 Fit Quality ------------- Relative Root-Mean-Square Error : 0.056032 Reference: J. Comput. Chem. 1984, 5, 129-145. !========================================================================================================================! ! VeloxChem execution completed at Fri May 9 12:49:32 2025. ! !========================================================================================================================! ! Total execution time is 0.20 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. ! !========================================================================================================================!