!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started on 16 MPI processes at Fri Jun 5 12:01:34 2026. ! !========================================================================================================================! * Info * Using 16 OpenMP threads per MPI process. * Info * Reading input file alpha-helix-acetone-water-pe.inp... * Info * @jobs * Info * task: scf * Info * @end * Info * @method_settings * Info * xcfun: cam-b3lyp * Info * basis: aug-pcseg-1 * Info * potfile: pe_frame_000000.pot * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z H 23.092395780000 21.922395710000 22.434394840000 C 23.382396700000 22.952394490000 22.654396060000 H 24.332395550000 23.142396930000 22.144395830000 H 22.602394100000 23.562397000000 22.184394840000 C 23.442396160000 23.262393950000 24.094394680000 O 23.012395860000 22.442396160000 24.924396510000 C 24.082395550000 24.582395550000 24.504396440000 H 24.362396240000 24.562395100000 25.554395680000 H 24.922395710000 24.802394870000 23.844396590000 H 23.462396620000 25.462394710000 24.354394910000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 10 Number of alpha electrons : 16 Number of beta electrons : 16 * Info * Reading basis set from file: /cfs/klemming/projects/supr/panor/lxin/gitlab/VeloxChemMP.test/vlxenv/lib/python3.11/site-packages/veloxchem/basis/AUG-PCSEG-1 Molecular Basis (Atomic Basis) ================================ Basis: AUG-PCSEG-1 Atom Contracted GTOs Primitive GTOs H (3S,2P) (5S,2P) C (4S,3P,2D) (9S,5P,2D) O (4S,3P,2D) (9S,5P,2D) Contracted Basis Functions : 146 Primitive Basis Functions : 202 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham 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 Exchange-Correlation Functional : CAM-B3LYP Molecular Grid Level : 4 * Info * Nuclear repulsion energy: 119.0352504019 a.u. * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * Info * Using the Libxc library (v7.0.0). 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 133022 points generated in 0.54 sec. * Info * Reading polarizable embedding: pe_frame_000000.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 0.71 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.02 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -191.799295358793 a.u. Time: 3.69 sec. * Info * Overlap matrix computed in 0.18 sec. * Info * Kinetic energy matrix computed in 0.28 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 -193.088085174919 0.0000000000 0.24650643 0.01260496 0.00000000 2 -193.093151527868 -0.0050663529 0.14763054 0.00677868 0.27175929 3 -193.095796575044 -0.0026450472 0.02038447 0.00103950 0.09234823 4 -193.095832764451 -0.0000361894 0.01484214 0.00061558 0.01776909 5 -193.095853188744 -0.0000204243 0.00272117 0.00014384 0.00733055 6 -193.095854536818 -0.0000013481 0.00068688 0.00003095 0.00476697 7 -193.095854643412 -0.0000001066 0.00026168 0.00000987 0.00145533 8 -193.095854655100 -0.0000000117 0.00005465 0.00000243 0.00055867 9 -193.095854655689 -0.0000000006 0.00000947 0.00000042 0.00012232 10 -193.095854655651 0.0000000000 0.00000406 0.00000017 0.00001684 11 -193.095854655816 -0.0000000002 0.00000122 0.00000007 0.00000355 12 -193.095854655750 0.0000000001 0.00000045 0.00000003 0.00000210 * Info * Checkpoint written to file: alpha-helix-acetone-water-pe_scf.h5 * Info * SCF results written to file: alpha-helix-acetone-water-pe.h5 *** SCF converged in 12 iterations. Time: 6.66 sec. Spin-Restricted Kohn-Sham with PE: ---------------------------------- Total Energy : -193.0958546557 a.u. Electronic Energy : -312.1311050576 a.u. Nuclear Repulsion Energy : 119.0352504019 a.u. ------------------------------------ Gradient Norm : 0.0000004481 a.u. Polarizable Embedding (PE) Energy Contributions ------------------------------------ Electrostatic Contribution : -0.0425582611 a.u. Induced Contribution : -0.0325506911 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. 12: -------------------------- Occupation: 2.000 Energy: -0.53678 a.u. ( 2 C 1p0 : -0.20) ( 3 H 1s : 0.18) ( 5 C 4s : -0.34) ( 5 C 1p0 : 0.22) ( 6 O 1p-1: 0.23) ( 7 C 4s : 0.19) ( 7 C 1p0 : -0.31) ( 8 H 1s : -0.28) ( 9 H 1s : 0.17) Molecular Orbital No. 13: -------------------------- Occupation: 2.000 Energy: -0.52337 a.u. ( 2 C 1p+1: 0.26) ( 2 C 2p+1: 0.15) ( 3 H 1s : 0.15) ( 4 H 1s : -0.24) ( 7 C 1p+1: -0.33) ( 7 C 2p+1: -0.20) ( 9 H 1s : -0.27) ( 10 H 1s : 0.24) Molecular Orbital No. 14: -------------------------- Occupation: 2.000 Energy: -0.50299 a.u. ( 1 H 1s : -0.34) ( 2 C 4s : 0.23) ( 2 C 1p+1: 0.18) ( 2 C 1p-1: 0.36) ( 2 C 2p-1: 0.17) ( 3 H 1s : 0.21) ( 5 C 4s : -0.24) ( 7 C 1p0 : 0.21) ( 8 H 1s : 0.18) Molecular Orbital No. 15: -------------------------- Occupation: 2.000 Energy: -0.48836 a.u. ( 2 C 1p+1: 0.18) ( 4 H 1s : -0.20) ( 5 C 1p+1: -0.18) ( 6 O 1p+1: -0.44) ( 6 O 1p-1: 0.18) ( 6 O 2p+1: -0.32) Molecular Orbital No. 16: -------------------------- Occupation: 2.000 Energy: -0.40516 a.u. ( 2 C 1p0 : -0.23) ( 5 C 3p-1: 0.17) ( 5 C 3p0 : 0.19) ( 6 O 1p-1: -0.35) ( 6 O 1p0 : -0.43) ( 6 O 2p-1: -0.28) ( 6 O 2p0 : -0.34) ( 6 O 3p0 : -0.18) ( 7 C 4s : -0.21) ( 7 C 1p-1: -0.19) Molecular Orbital No. 17: -------------------------- Occupation: 0.000 Energy: -0.07705 a.u. ( 1 H 3s : -0.27) ( 1 H 2p-1: -0.18) ( 2 C 4s : -8.50) ( 2 C 3p+1: -1.08) ( 2 C 3p-1: -0.18) ( 2 C 3p0 : -1.23) ( 3 H 2s : -0.19) ( 3 H 2p0 : -0.39) ( 4 H 2s : 0.18) ( 4 H 3s : -1.18) ( 4 H 2p+1: 0.22) ( 4 H 2p-1: -0.18) ( 4 H 2p0 : -0.20) ( 5 C 3s : 0.22) ( 5 C 4s : 11.47) ( 5 C 3p+1: 1.51) ( 5 C 3p-1: 0.39) ( 5 C 3p0 : -4.98) ( 5 C 2d-1: 0.23) ( 6 O 4s : -0.71) ( 6 O 3p+1: -0.23) ( 6 O 3p-1: -0.48) ( 6 O 3p0 : 0.48) ( 7 C 4s : -1.09) ( 7 C 2p0 : 0.19) ( 7 C 3p+1: -0.93) ( 7 C 3p-1: 0.45) ( 7 C 3p0 : 1.57) ( 7 C 2d-1: 0.23) ( 7 C 2d0 : 0.19) ( 8 H 2s : -1.11) ( 8 H 3s : -0.79) ( 8 H 2p+1: 0.15) ( 8 H 2p-1: -0.35) ( 8 H 2p0 : 0.45) ( 9 H 3s : 1.42) ( 9 H 2p-1: 0.19) ( 10 H 2s : 0.20) ( 10 H 3s : -0.98) ( 10 H 2p+1: 0.25) Molecular Orbital No. 18: -------------------------- Occupation: 0.000 Energy: -0.05893 a.u. ( 1 H 3s : 0.43) ( 2 C 4s : 1.53) ( 2 C 3p+1: -0.16) ( 2 C 3p-1: 0.37) ( 2 C 3p0 : 0.20) ( 3 H 3s : 0.32) ( 4 H 2s : -0.25) ( 4 H 3s : -0.41) ( 5 C 4s : -1.23) ( 5 C 1p+1: -0.46) ( 5 C 1p-1: 0.20) ( 5 C 2p+1: -0.47) ( 5 C 2p-1: 0.31) ( 5 C 3p0 : 1.14) ( 6 O 1p+1: 0.29) ( 6 O 2p+1: 0.29) ( 6 O 3p+1: 0.30) ( 7 C 3p+1: -0.29) ( 7 C 3p-1: 0.59) ( 7 C 3p0 : -0.86) ( 8 H 3s : 1.17) ( 9 H 2s : 0.18) ( 10 H 2s : -0.35) ( 10 H 3s : -1.69) Molecular Orbital No. 19: -------------------------- Occupation: 0.000 Energy: -0.03689 a.u. ( 1 H 2s : -0.19) ( 1 H 3s : 0.80) ( 2 C 3s : 0.26) ( 2 C 4s : 3.83) ( 2 C 3p+1: -0.61) ( 2 C 3p-1: 0.89) ( 2 C 3p0 : 0.87) ( 3 H 2s : -0.26) ( 3 H 3s : 0.94) ( 3 H 2p-1: -0.24) ( 4 H 3s : -0.21) ( 5 C 4s : -2.81) ( 5 C 1p+1: 0.18) ( 5 C 2p+1: 0.26) ( 5 C 3p+1: 0.98) ( 5 C 3p-1: -0.16) ( 5 C 3p0 : 2.95) ( 5 C 2d-1: -0.22) ( 6 O 4s : -0.23) ( 6 O 3p+1: -0.29) ( 6 O 3p-1: 0.16) ( 7 C 3s : 0.29) ( 7 C 4s : 0.90) ( 7 C 3p+1: -0.79) ( 7 C 3p-1: 1.93) ( 7 C 3p0 : -1.95) ( 7 C 2d-1: -0.26) ( 8 H 2s : -0.30) ( 8 H 3s : 2.29) ( 8 H 2p+1: 0.19) ( 9 H 3s : -0.55) ( 9 H 2p-1: -0.37) ( 9 H 2p0 : 0.17) ( 10 H 2s : -0.25) ( 10 H 3s : -4.84) ( 10 H 2p0 : 0.33) Molecular Orbital No. 20: -------------------------- Occupation: 0.000 Energy: -0.02346 a.u. ( 1 H 2s : -0.60) ( 1 H 3s : -2.32) ( 1 H 2p0 : 0.33) ( 2 C 4s : 3.01) ( 2 C 2p0 : -0.27) ( 2 C 3p+1: -1.78) ( 2 C 3p-1: -1.71) ( 2 C 3p0 : -0.40) ( 2 C 2d+1: 0.15) ( 2 C 2d-1: 0.15) ( 3 H 3s : 1.67) ( 4 H 2s : -0.30) ( 4 H 3s : -0.86) ( 5 C 4s : 3.24) ( 5 C 3p+1: 2.86) ( 5 C 3p-1: 2.60) ( 5 C 3p0 : 1.99) ( 5 C 2d+1: 0.15) ( 6 O 4s : -0.17) ( 6 O 3p+1: -0.25) ( 7 C 3s : -0.21) ( 7 C 4s : -5.63) ( 7 C 2p0 : -0.25) ( 7 C 3p+1: -1.44) ( 7 C 3p-1: 1.23) ( 7 C 3p0 : -1.51) ( 8 H 2s : 0.46) ( 8 H 3s : 2.99) ( 8 H 2p+1: 0.22) ( 8 H 2p0 : -0.18) ( 9 H 2s : -0.60) ( 9 H 3s : -0.35) ( 9 H 2p+1: 0.40) ( 10 H 2s : 0.64) ( 10 H 3s : -1.62) ( 10 H 2p+1: 0.37) Molecular Orbital No. 21: -------------------------- Occupation: 0.000 Energy: -0.01361 a.u. ( 1 H 2s : 0.16) ( 1 H 3s : 1.67) ( 1 H 2p+1: 0.36) ( 1 H 2p-1: -0.17) ( 1 H 2p0 : -0.18) ( 2 C 3s : -0.16) ( 2 C 4s : -7.41) ( 2 C 3p+1: -2.60) ( 2 C 3p-1: 1.59) ( 2 C 3p0 : -1.51) ( 2 C 2d-2: 0.20) ( 3 H 2s : -0.29) ( 3 H 3s : 0.60) ( 3 H 2p+1: 0.27) ( 3 H 2p-1: -0.32) ( 3 H 2p0 : -0.45) ( 4 H 2s : 0.57) ( 4 H 3s : -3.56) ( 4 H 2p+1: 0.17) ( 5 C 3s : 0.24) ( 5 C 4s : 9.68) ( 5 C 3p+1: 2.80) ( 5 C 3p-1: -2.23) ( 5 C 3p0 : -3.20) ( 6 O 4s : -1.27) ( 6 O 3p+1: -0.25) ( 6 O 3p-1: -0.15) ( 6 O 3p0 : 0.39) ( 7 C 3s : -0.23) ( 7 C 4s : -1.45) ( 7 C 3p+1: -1.70) ( 7 C 3p-1: 1.12) ( 7 C 3p0 : 0.37) ( 7 C 2d0 : 0.17) ( 8 H 2s : -0.49) ( 8 H 3s : 1.11) ( 8 H 2p+1: 0.23) ( 8 H 2p-1: -0.26) ( 8 H 2p0 : 0.20) ( 9 H 3s : 1.50) ( 9 H 2p+1: 0.19) ( 10 H 2s : 0.59) ( 10 H 3s : -0.91) Ground State Dipole Moment ---------------------------- X : 0.782984 a.u. 1.990147 Debye Y : 1.197465 a.u. 3.043652 Debye Z : -1.541013 a.u. -3.916865 Debye Total : 2.102786 a.u. 5.344749 Debye !========================================================================================================================! ! VeloxChem execution completed at Fri Jun 5 12:02:12 2026. ! !========================================================================================================================! ! Total execution time is 38.28 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. ! !========================================================================================================================!