!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Wed Jun 3 12:01:39 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file esca-xps.inp... * Info * @jobs * Info * task: xps * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svp * Info * @end * Info * @xps * Info * element: C, O * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 1.326024532622 0.471089167011 -1.154937296389 C 0.484399509715 0.908494386259 0.037569541020 C 0.270494167717 -0.188493907246 1.053914467110 O 0.701245126416 -1.308212251798 0.971080711541 C -0.582260522270 0.210893702941 2.291730106998 F -0.731967860619 -0.799813015071 3.135965340271 F -1.800383044157 0.625073687043 1.897202571864 F 0.003899498844 1.231896946553 2.943599980006 H 1.453639490166 1.302028888463 -1.864264306255 H 0.853135331881 -0.368249103011 -1.686230702784 H 2.322713498820 0.134038471332 -0.833394707486 H 0.936346512410 1.764030447212 0.571699332428 H -0.514670521097 1.267150587304 -0.270103071648 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 13 Number of alpha electrons : 32 Number of beta electrons : 32 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlxsrc/lib/python3.13/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs C (3S,2P,1D) (7S,4P,1D) O (3S,2P,1D) (7S,4P,1D) F (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 137 Primitive Basis Functions : 227 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 * Info * Nuclear repulsion energy: 409.9100889659 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 (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 190914 points generated in 0.11 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: -526.938455740283 a.u. Time: 0.29 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. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -529.744620047957 0.0000000000 0.68187132 0.04451920 0.00000000 2 -529.761724189171 -0.0171041412 0.52853611 0.02994243 0.34292965 3 -529.785309905891 -0.0235857167 0.18859233 0.01154555 0.18544344 4 -529.788269310006 -0.0029594041 0.05989831 0.00344551 0.07752242 5 -529.788585911979 -0.0003166020 0.00958419 0.00082579 0.02089948 6 -529.788594060748 -0.0000081488 0.00131577 0.00006847 0.00345142 7 -529.788594198377 -0.0000001376 0.00081039 0.00003744 0.00068283 8 -529.788594267177 -0.0000000688 0.00011457 0.00000605 0.00028403 9 -529.788594268231 -0.0000000011 0.00004229 0.00000202 0.00005041 10 -529.788594268396 -0.0000000002 0.00000776 0.00000045 0.00001442 11 -529.788594268402 -0.0000000000 0.00000252 0.00000012 0.00000351 12 -529.788594268403 -0.0000000000 0.00000059 0.00000003 0.00000128 * Info * Checkpoint written to file: esca-xps_scf.h5 * Info * SCF results written to file: esca-xps.h5 *** SCF converged in 12 iterations. Time: 3.98 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -529.7885942684 a.u. Electronic Energy : -939.6986832343 a.u. Nuclear Repulsion Energy : 409.9100889659 a.u. ------------------------------------ Gradient Norm : 0.0000005919 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. 28: -------------------------- Occupation: 2.000 Energy: -0.40769 a.u. ( 1 C 1p+1: 0.19) ( 3 C 1p+1: -0.25) ( 4 O 1p+1: -0.36) ( 4 O 1p0 : -0.21) ( 4 O 2p+1: -0.22) ( 10 H 1s : -0.15) ( 11 H 1s : 0.15) Molecular Orbital No. 29: -------------------------- Occupation: 2.000 Energy: -0.39632 a.u. ( 1 C 1p0 : -0.31) ( 2 C 1p+1: -0.15) ( 2 C 1p0 : 0.22) ( 3 C 1p0 : -0.19) ( 4 O 1p0 : -0.18) ( 6 F 1p0 : 0.17) ( 9 H 1s : 0.27) Molecular Orbital No. 30: -------------------------- Occupation: 2.000 Energy: -0.38694 a.u. ( 1 C 1p-1: -0.36) ( 2 C 1p-1: 0.20) ( 9 H 1s : -0.23) ( 10 H 1s : 0.20) ( 11 H 1s : 0.20) ( 12 H 1s : 0.15) ( 13 H 1s : 0.15) Molecular Orbital No. 31: -------------------------- Occupation: 2.000 Energy: -0.36728 a.u. ( 1 C 1p+1: -0.25) ( 2 C 1p+1: 0.24) ( 4 O 1p+1: -0.17) ( 10 H 1s : 0.24) ( 11 H 1s : -0.24) ( 12 H 1s : 0.24) ( 13 H 1s : -0.24) Molecular Orbital No. 32: -------------------------- Occupation: 2.000 Energy: -0.28724 a.u. ( 2 C 3s : -0.30) ( 2 C 1p-1: 0.19) ( 2 C 2p-1: 0.18) ( 4 O 1p+1: 0.23) ( 4 O 1p0 : -0.48) ( 4 O 2p+1: 0.16) ( 4 O 2p0 : -0.34) ( 5 C 2s : 0.18) ( 5 C 3s : 0.17) ( 5 C 1p0 : -0.20) Molecular Orbital No. 33: -------------------------- Occupation: 0.000 Energy: -0.05871 a.u. ( 3 C 1p+1: -0.43) ( 3 C 1p0 : -0.25) ( 3 C 2p+1: -0.38) ( 3 C 2p0 : -0.22) ( 4 O 1p+1: 0.35) ( 4 O 1p0 : 0.20) ( 4 O 2p+1: 0.35) ( 4 O 2p0 : 0.20) ( 12 H 2s : 0.21) ( 13 H 2s : -0.21) Molecular Orbital No. 34: -------------------------- Occupation: 0.000 Energy: 0.04857 a.u. ( 1 C 2s : -0.16) ( 1 C 3s : -1.79) ( 1 C 2p+1: -0.15) ( 1 C 2p0 : 0.21) ( 2 C 3s : -1.41) ( 2 C 2p+1: 0.33) ( 2 C 2p-1: -0.44) ( 2 C 2p0 : -0.32) ( 3 C 3s : 0.76) ( 4 O 3s : -0.27) ( 5 C 2p0 : 0.18) ( 9 H 2s : 0.89) ( 10 H 2s : 0.72) ( 11 H 2s : 0.72) ( 12 H 2s : 1.00) ( 13 H 2s : 1.00) Molecular Orbital No. 35: -------------------------- Occupation: 0.000 Energy: 0.09474 a.u. ( 1 C 2s : -0.16) ( 1 C 3s : -2.58) ( 1 C 2p0 : -0.22) ( 2 C 3s : 2.45) ( 2 C 2p-1: 0.23) ( 2 C 2p0 : -0.31) ( 3 C 2p0 : 0.19) ( 5 C 3s : -0.39) ( 7 F 3s : 0.16) ( 8 F 3s : 0.16) ( 9 H 2s : 0.55) ( 10 H 2s : 1.05) ( 11 H 2s : 1.04) ( 12 H 2s : -1.09) ( 13 H 2s : -1.08) Molecular Orbital No. 36: -------------------------- Occupation: 0.000 Energy: 0.09814 a.u. ( 1 C 1p+1: 0.16) ( 1 C 2p+1: 0.32) ( 1 C 2p0 : 0.19) ( 2 C 1p+1: 0.28) ( 2 C 1p0 : 0.16) ( 2 C 2p+1: 0.82) ( 2 C 2p-1: 0.28) ( 2 C 2p0 : 0.48) ( 5 C 2p+1: -0.17) ( 10 H 2s : 0.71) ( 11 H 2s : -0.72) ( 12 H 2s : -1.30) ( 13 H 2s : 1.31) Molecular Orbital No. 37: -------------------------- Occupation: 0.000 Energy: 0.11871 a.u. ( 1 C 3s : 0.35) ( 1 C 1p-1: 0.32) ( 1 C 2p+1: -0.22) ( 1 C 2p-1: 1.13) ( 1 C 2p0 : -0.29) ( 2 C 3s : -0.95) ( 3 C 3s : 0.81) ( 3 C 2p-1: 0.19) ( 5 C 3s : -0.41) ( 5 C 1p-1: 0.18) ( 5 C 2p+1: -0.20) ( 5 C 2p-1: 0.27) ( 5 C 2p0 : 0.19) ( 9 H 2s : -1.77) ( 10 H 2s : 0.81) ( 11 H 2s : 0.82) ( 12 H 2s : 0.29) ( 13 H 2s : 0.29) Ground State Dipole Moment ---------------------------- X : 0.119039 a.u. 0.302566 Debye Y : 0.732644 a.u. 1.862194 Debye Z : -0.639114 a.u. -1.624466 Debye Total : 0.979491 a.u. 2.489619 Debye XPS Driver ============ * Info * Computing core ionization energies for element(s): C, O * Info * Method type: DFT * Info * XC functional: B3LYP * Info * Using DFT energy ranges for core orbital identification * Info * Processing element: C * Info * ------------------------------------------------------------ * Info * Found 4 core orbital(s) for C: * Info * MO 4 -> Atom 5 (C) with 97.9% contribution * Info * MO 5 -> Atom 3 (C) with 98.0% contribution * Info * MO 6 -> Atom 2 (C) with 98.2% contribution * Info * MO 7 -> Atom 1 (C) with 98.1% contribution * Info * Computing FCH for C orbital 4 (Atom 5, contribution: 97.9%)... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Unrestricted Kohn-Sham Initial Guess Model : User Supplied Orbitals Convergence Accelerator : 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 * 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 (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 * Starting from user supplied orbitals Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -518.289010077889 0.0000000000 2.09106208 0.14588425 0.00000000 2 -516.742082018497 1.5469280594 4.31219465 0.21681912 2.40766509 3 -518.670776640964 -1.9286946225 0.88329431 0.05562338 1.79151673 4 -518.697847191240 -0.0270705503 0.74102319 0.04892962 0.44847577 5 -518.747307831938 -0.0494606407 0.15826985 0.00941357 0.23791115 6 -518.750188913996 -0.0028810821 0.03645947 0.00156008 0.05865136 7 -518.750300118319 -0.0001112043 0.01581178 0.00084293 0.01358365 8 -518.750323586558 -0.0000234682 0.00469606 0.00023963 0.00533234 9 -518.750327323421 -0.0000037369 0.00223713 0.00016303 0.00262359 10 -518.750328270266 -0.0000009468 0.00069048 0.00004129 0.00145704 11 -518.750328365307 -0.0000000950 0.00016832 0.00000853 0.00053424 12 -518.750328368438 -0.0000000031 0.00014040 0.00000616 0.00011174 13 -518.750328370856 -0.0000000024 0.00003983 0.00000251 0.00005266 14 -518.750328371270 -0.0000000004 0.00002553 0.00000194 0.00002181 15 -518.750328371604 -0.0000000003 0.00001511 0.00000158 0.00002547 16 -518.750328371702 -0.0000000001 0.00000616 0.00000047 0.00001652 17 -518.750328371718 -0.0000000000 0.00000229 0.00000013 0.00000694 18 -518.750328371718 -0.0000000000 0.00000113 0.00000006 0.00000181 19 -518.750328371718 0.0000000000 0.00000112 0.00000006 0.00000070 20 -518.750328371719 -0.0000000000 0.00000026 0.00000001 0.00000045 * Info * Checkpoint written to file: esca-xps_scf.h5 * Info * SCF results written to file: esca-xps.h5 *** SCF converged in 20 iterations. Time: 12.03 sec. Spin-Unrestricted Kohn-Sham: ---------------------------- Total Energy : -518.7503283717 a.u. Electronic Energy : -928.6604173376 a.u. Nuclear Repulsion Energy : 409.9100889659 a.u. ------------------------------------ Gradient Norm : 0.0000002564 a.u. Ground State Information ------------------------ Charge of Molecule : 1.0 Multiplicity (2S+1) : 2 Magnetic Quantum Number (M_S) : 0.5 Expectation value of S**2 : 0.7586 * Info * Orbital 4 (Atom 5): Ionization Energy = 300.37 eV * Info * Computing FCH for C orbital 5 (Atom 3, contribution: 98.0%)... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Unrestricted Kohn-Sham Initial Guess Model : User Supplied Orbitals Convergence Accelerator : 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 * 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 (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 * Starting from user supplied orbitals Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -518.422092868207 0.0000000000 2.07204001 0.11573997 0.00000000 2 -517.685701575948 0.7363912923 3.14009819 0.15939317 2.13078623 3 -518.830437846163 -1.1447362702 0.78398928 0.05282656 1.42962840 4 -518.868867144228 -0.0384292981 0.42586853 0.02291159 0.33018199 5 -518.887704953591 -0.0188378094 0.15033422 0.00843206 0.19474989 6 -518.889999291205 -0.0022943376 0.03199004 0.00182300 0.05129826 7 -518.890131562353 -0.0001322711 0.01189504 0.00081198 0.01358688 8 -518.890171610253 -0.0000400479 0.00611816 0.00058654 0.00611461 9 -518.890205196092 -0.0000335858 0.00406637 0.00032522 0.00793256 10 -518.890221623691 -0.0000164276 0.00187940 0.00017296 0.00727382 11 -518.890224009679 -0.0000023860 0.00117062 0.00006149 0.00304259 12 -518.890224384028 -0.0000003743 0.00038982 0.00002107 0.00108387 13 -518.890224431154 -0.0000000471 0.00007854 0.00000652 0.00041277 14 -518.890224434698 -0.0000000035 0.00003956 0.00000253 0.00012541 15 -518.890224435050 -0.0000000004 0.00002108 0.00000129 0.00004027 16 -518.890224435101 -0.0000000001 0.00001472 0.00000111 0.00001489 17 -518.890224435117 -0.0000000000 0.00000876 0.00000053 0.00000831 18 -518.890224435125 -0.0000000000 0.00000125 0.00000006 0.00000281 19 -518.890224435125 -0.0000000000 0.00000073 0.00000003 0.00000089 * Info * Checkpoint written to file: esca-xps_scf.h5 * Info * SCF results written to file: esca-xps.h5 *** SCF converged in 19 iterations. Time: 11.54 sec. Spin-Unrestricted Kohn-Sham: ---------------------------- Total Energy : -518.8902244351 a.u. Electronic Energy : -928.8003134010 a.u. Nuclear Repulsion Energy : 409.9100889659 a.u. ------------------------------------ Gradient Norm : 0.0000007349 a.u. Ground State Information ------------------------ Charge of Molecule : 1.0 Multiplicity (2S+1) : 2 Magnetic Quantum Number (M_S) : 0.5 Expectation value of S**2 : 0.7713 * Info * Orbital 5 (Atom 3): Ionization Energy = 296.56 eV * Info * Computing FCH for C orbital 6 (Atom 2, contribution: 98.2%)... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Unrestricted Kohn-Sham Initial Guess Model : User Supplied Orbitals Convergence Accelerator : 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 * 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 (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 * Starting from user supplied orbitals Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -518.508884323095 0.0000000000 2.11041577 0.15986426 0.00000000 2 -518.061074626335 0.4478096968 2.78705243 0.13663979 2.22449185 3 -518.917328433711 -0.8562538074 0.88812839 0.06038146 1.42355403 4 -518.977597351797 -0.0602689181 0.40727618 0.02597099 0.36586234 5 -518.993403617599 -0.0158062658 0.03857147 0.00190002 0.13221775 6 -518.993555058096 -0.0001514405 0.01408871 0.00084794 0.01748692 7 -518.993573969597 -0.0000189115 0.00707527 0.00054063 0.00550138 8 -518.993579233889 -0.0000052643 0.00186508 0.00012807 0.00261067 9 -518.993580103140 -0.0000008693 0.00074964 0.00004055 0.00142002 10 -518.993580232446 -0.0000001293 0.00024990 0.00001530 0.00056816 11 -518.993580243909 -0.0000000115 0.00007691 0.00000797 0.00014676 12 -518.993580247306 -0.0000000034 0.00004263 0.00000376 0.00007527 13 -518.993580248349 -0.0000000010 0.00003503 0.00000196 0.00003953 14 -518.993580248884 -0.0000000005 0.00001352 0.00000075 0.00003544 15 -518.993580248950 -0.0000000001 0.00000837 0.00000050 0.00001449 16 -518.993580248962 -0.0000000000 0.00000227 0.00000014 0.00000536 17 -518.993580248964 -0.0000000000 0.00000103 0.00000006 0.00000177 18 -518.993580248963 0.0000000000 0.00000034 0.00000002 0.00000055 * Info * Checkpoint written to file: esca-xps_scf.h5 * Info * SCF results written to file: esca-xps.h5 *** SCF converged in 18 iterations. Time: 10.69 sec. Spin-Unrestricted Kohn-Sham: ---------------------------- Total Energy : -518.9935802490 a.u. Electronic Energy : -928.9036692149 a.u. Nuclear Repulsion Energy : 409.9100889659 a.u. ------------------------------------ Gradient Norm : 0.0000003373 a.u. Ground State Information ------------------------ Charge of Molecule : 1.0 Multiplicity (2S+1) : 2 Magnetic Quantum Number (M_S) : 0.5 Expectation value of S**2 : 0.7573 * Info * Orbital 6 (Atom 2): Ionization Energy = 293.75 eV * Info * Computing FCH for C orbital 7 (Atom 1, contribution: 98.1%)... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Unrestricted Kohn-Sham Initial Guess Model : User Supplied Orbitals Convergence Accelerator : 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 * 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 (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 * Starting from user supplied orbitals Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -518.530549082057 0.0000000000 2.08989144 0.23728857 0.00000000 2 -518.367398472093 0.1631506100 2.25537758 0.13624142 1.95101635 3 -519.003745824938 -0.6363473528 0.18375578 0.00909997 1.17605497 4 -519.005663342683 -0.0019175177 0.13953631 0.00914748 0.11878336 5 -519.007299643135 -0.0016363005 0.04715966 0.00319590 0.06696039 6 -519.007522514420 -0.0002228713 0.01137274 0.00049793 0.01669728 7 -519.007537115497 -0.0000146011 0.00553061 0.00038337 0.00467953 8 -519.007541467759 -0.0000043523 0.00171304 0.00011455 0.00257847 9 -519.007542060828 -0.0000005931 0.00068050 0.00003220 0.00120364 10 -519.007542133996 -0.0000000732 0.00028291 0.00001363 0.00045337 11 -519.007542141502 -0.0000000075 0.00006416 0.00000333 0.00011155 12 -519.007542141861 -0.0000000004 0.00002293 0.00000122 0.00002627 13 -519.007542141934 -0.0000000001 0.00000606 0.00000050 0.00001168 14 -519.007542141944 -0.0000000000 0.00000346 0.00000022 0.00000470 15 -519.007542141948 -0.0000000000 0.00000187 0.00000014 0.00000241 16 -519.007542141949 -0.0000000000 0.00000127 0.00000013 0.00000161 17 -519.007542141949 0.0000000000 0.00000064 0.00000007 0.00000097 * Info * Checkpoint written to file: esca-xps_scf.h5 * Info * SCF results written to file: esca-xps.h5 *** SCF converged in 17 iterations. Time: 10.15 sec. Spin-Unrestricted Kohn-Sham: ---------------------------- Total Energy : -519.0075421419 a.u. Electronic Energy : -928.9176311078 a.u. Nuclear Repulsion Energy : 409.9100889659 a.u. ------------------------------------ Gradient Norm : 0.0000006391 a.u. Ground State Information ------------------------ Charge of Molecule : 1.0 Multiplicity (2S+1) : 2 Magnetic Quantum Number (M_S) : 0.5 Expectation value of S**2 : 0.7571 * Info * Orbital 7 (Atom 1): Ionization Energy = 293.37 eV * Info * Processing element: O * Info * ------------------------------------------------------------ * Info * Found 1 core orbital(s) for O: * Info * MO 3 -> Atom 4 (O) with 98.1% contribution * Info * Computing FCH for O orbital 3 (Atom 4, contribution: 98.1%)... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Unrestricted Kohn-Sham Initial Guess Model : User Supplied Orbitals Convergence Accelerator : 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 * 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 (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 * Starting from user supplied orbitals Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -509.180635660044 0.0000000000 2.99766940 0.23290122 0.00000000 2 -508.933577364332 0.2470582957 2.84381399 0.20852990 1.67534016 3 -509.852498222240 -0.9189208579 0.63981247 0.03017279 1.08703831 4 -509.893606141645 -0.0411079194 0.34235939 0.01299393 0.32831620 5 -509.906581373344 -0.0129752317 0.06659721 0.00334454 0.10894114 6 -509.906916345137 -0.0003349718 0.02687815 0.00141514 0.02372476 7 -509.906983985007 -0.0000676399 0.00442809 0.00030080 0.00804310 8 -509.906986290312 -0.0000023053 0.00151067 0.00011899 0.00207606 9 -509.906986634294 -0.0000003440 0.00090203 0.00004899 0.00090985 10 -509.906986736751 -0.0000001025 0.00035110 0.00001978 0.00042416 11 -509.906986750438 -0.0000000137 0.00010516 0.00000636 0.00014725 12 -509.906986752097 -0.0000000017 0.00004496 0.00000172 0.00005433 13 -509.906986752392 -0.0000000003 0.00000827 0.00000044 0.00002015 14 -509.906986752407 -0.0000000000 0.00000368 0.00000022 0.00000576 15 -509.906986752410 -0.0000000000 0.00000136 0.00000008 0.00000321 16 -509.906986752411 -0.0000000000 0.00000088 0.00000004 0.00000113 * Info * Checkpoint written to file: esca-xps_scf.h5 * Info * SCF results written to file: esca-xps.h5 *** SCF converged in 16 iterations. Time: 9.63 sec. Spin-Unrestricted Kohn-Sham: ---------------------------- Total Energy : -509.9069867524 a.u. Electronic Energy : -919.8170757183 a.u. Nuclear Repulsion Energy : 409.9100889659 a.u. ------------------------------------ Gradient Norm : 0.0000008761 a.u. Ground State Information ------------------------ Charge of Molecule : 1.0 Multiplicity (2S+1) : 2 Magnetic Quantum Number (M_S) : 0.5 Expectation value of S**2 : 0.7569 * Info * Orbital 3 (Atom 4): Ionization Energy = 541.01 eV *** XPS Calculation Completed. * Info * Writing to files... XPS Core Ionization Energies ================================================================================ * Info * Element: C * Info * -------------------------------------------------------------------------------- * Info * Atom MO Index IE (eV) Localization * Info * -------------------------------------------------------------------------------- * Info * 1 7 293.37 98.1% * Info * 2 6 293.75 98.2% * Info * 3 5 296.56 98.0% * Info * 5 4 300.37 97.9% * Info * Element: O * Info * -------------------------------------------------------------------------------- * Info * Atom MO Index IE (eV) Localization * Info * -------------------------------------------------------------------------------- * Info * 4 3 541.01 98.1% ================================================================================ !========================================================================================================================! ! VeloxChem execution completed at Wed Jun 3 12:02:38 2026. ! !========================================================================================================================! ! Total execution time is 59.07 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. ! !========================================================================================================================!