!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Wed Jun 17 10:54:22 2026. ! !========================================================================================================================! * 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/vlxsrc/lib/python3.13/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 * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -75.982640018201 a.u. Time: 0.02 sec. Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -75.982640135301 0.0000000000 0.00042154 0.00012187 0.00000000 2 -75.982640158952 -0.0000000237 0.00015476 0.00003531 0.00011767 3 -75.982640166480 -0.0000000075 0.00001888 0.00000359 0.00011729 4 -75.982640166591 -0.0000000001 0.00000358 0.00000090 0.00001355 5 -75.982640166596 -0.0000000000 0.00000047 0.00000010 0.00000293 * Info * Checkpoint written to file: h2o-esp_scf.h5 * Info * SCF results written to file: h2o-esp.h5 *** SCF converged in 5 iterations. Time: 0.02 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 : 0.0000004724 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 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 Wed Jun 17 10:54:22 2026. ! !========================================================================================================================! ! Total execution time is 0.16 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. ! !========================================================================================================================!