************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2018.2 (2019) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a molecular electronic structure program, Release Dalton2018.2 (2019), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, Technical Univ. of Denmark, Denmark (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Tobias Fahleson, KTH Stockholm, Sweden (Damped cubic response) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Christoph Jacob TU Braunschweig Germany (Frozen density embedding model) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Subsystems and CC3) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, KTH Stockholm, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Andre S. P. Gomes, CNRS/Universite de Lille, France (Frozen density embedding model) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) Lucas Visscher, Vrije Universiteit Amsterdam, Netherlands (Frozen density embedding model) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Sep 20 09:14:02 2025 Host name : 192.168.46.132 * Work memory size : 64000000 = 488.28 megabytes. * Directories for basis set searches: 1) /sob/new/t 2) /sob/dalton_MPI/basis Compilation information ----------------------- Who compiled | root Host | 192.168.46.132 System | Linux-3.10.0-693.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | OFF MPI | ON Fortran compiler | /opt/intel/compilers_and_libraries_2019.1.144/linu | x/mpi/intel64/bin/mpiifort Fortran compiler version | unknown C compiler | /opt/intel/compilers_and_libraries_2019.1.144/linu | x/mpi/intel64/bin/mpiicc C compiler version | unknown C++ compiler | /opt/intel/compilers_and_libraries_2019.1.144/linu | x/mpi/intel64/bin/mpiicpc C++ compiler version | unknown Static linking | OFF Last Git revision | 4aa945ecd235fbf67ed0c1609617c553ef40be89 Git branch | (no branch) Configuration time | 2023-12-23 06:04:05.935661 * MPI parallel run using 8 processes. Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN PROPERTIES *PCM .SOLVNT WATER .ICESPH 2 .NESFP 9 *PCMCAV .INA 1 2 3 4 5 6 7 8 9 .RIN 1.4430 1.4430 1.4430 1.4430 1.4430 1.4430 1.9255 1.9255 1.7500 .ALPHA 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 **WAVE FUNCTIONS .DFT B3LYPg **END OF DALTON INPUT Content of the .mol file ---------------------------- ATOMBASIS test molecule Generated by Multiwfn Atomtypes=3 Angstrom Nosymmetry charge=0 Charge=1.0 Atoms=6 Basis=def2_svp H1 1.13768688 -1.05277427 0.88593800 H2 2.12181861 0.13268542 0.00000000 H3 1.13768688 -1.05277427 -0.88593800 H4 0.05413938 1.20787442 -0.88657584 H5 0.05413938 1.20787442 0.88657584 H6 -1.94540849 0.40035379 0.00000000 Charge=6.0 Atoms=2 Basis=def2_svp C1 1.17229118 -0.41192328 0.00000000 C2 -0.00000000 0.55479430 0.00000000 Charge=8.0 Atoms=1 Basis=def2_svp O1 -1.19922622 -0.21255820 0.00000000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 Parallel calculation using MPI AO-direct calculation (in sections where implemented) HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) Static molecular property section will be executed (ABACUS module) -------------------------------------------------------------------------------- ** LOOKING UP INTERNALLY STORED DATA FOR SOLVENT = WATER ** Optical and physical constants: EPS= 78.390; EPSINF= 1.776; RSOLV= 1.385 A; VMOL= 18.070 ML/MOL; TCE= 2.57000D-04 1/K; STEN= 71.810 DYN/CM; DSTEN= 0.6500; CMF= 1.2770 ----------------------------------- Input for PCM solvation calculation ----------------------------------- ICOMPCM = 0 SOLVNT=WATER EPS = 78.3900 EPSINF= 1.7760 RSOLV = 1.3850 ICESPH = 2 NESFP = 9 OMEGA = 40.0000 RET = 0.2000 FRO = 0.7000 IPRPCM= 0 NON-EQ = F NEQRSP =F POLYG 60 INPUT FOR CAVITY DEFINITION --------------------------- ATOM COORDINATES RADIUS **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: test molecule 2: Generated by Multiwfn ------------------------------------------------------------------------ Coordinates are entered in Angstrom and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 6 Number of basis sets to read; 2 The basis set is "def2_svp" from the basis set library. Basis set file used for this atomic type with Z = 1 : "/sob/dalton_MPI/basis/def2_svp" Info about the basis set file: your basis has no documentation. Basis set: def2_svp Atomic type no. 2 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 The basis set is "def2_svp" from the basis set library. Basis set file used for this atomic type with Z = 6 : "/sob/dalton_MPI/basis/def2_svp" Info about the basis set file: your basis has no documentation. Basis set: def2_svp Atomic type no. 3 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 The basis set is "def2_svp" from the basis set library. Basis set file used for this atomic type with Z = 8 : "/sob/dalton_MPI/basis/def2_svp" Info about the basis set file: your basis has no documentation. Basis set: def2_svp SYMGRP: Point group information ------------------------------- @ Point group: C1 ********SPHERES IN PCMSPHGEN************ INDEX X Y Z R 1 2.1499166192D+00 -1.9894550417D+00 1.6741801837D+00 1.4430000000D+00 2 4.0096560598D+00 2.5073910458D-01 0.0000000000D+00 1.4430000000D+00 3 2.1499166192D+00 -1.9894550417D+00 -1.6741801837D+00 1.4430000000D+00 4 1.0230860078D-01 2.2825518472D+00 -1.6753855266D+00 1.4430000000D+00 5 1.0230860078D-01 2.2825518472D+00 1.6753855266D+00 1.4430000000D+00 6 -3.6762892473D+00 7.5655901620D-01 0.0000000000D+00 1.4430000000D+00 7 2.2153092689D+00 -7.7842218371D-01 0.0000000000D+00 1.9255000000D+00 8 0.0000000000D+00 1.0484092827D+00 0.0000000000D+00 1.9255000000D+00 9 -2.2662091177D+00 -4.0167678362D-01 0.0000000000D+00 1.7500000000D+00 Isotopic Masses --------------- H1 1.007825 H2 1.007825 H3 1.007825 H4 1.007825 H5 1.007825 H6 1.007825 C1 12.000000 C2 12.000000 O1 15.994915 Total mass: 46.041865 amu Natural abundance: 97.490 % Center-of-mass coordinates (a.u.): -0.104002 -0.034294 0.000000 Atoms and basis sets -------------------- Number of atom types : 3 Total number of atoms: 9 label atoms charge prim cont basis ---------------------------------------------------------------------- H6 6 1.0000 7 5 [4s1p|2s1p] C2 2 6.0000 24 14 [7s4p1d|3s2p1d] O1 1 8.0000 24 14 [7s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 9 26.0000 114 72 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 27 H1 : 1 x 2.1499166192 2 y -1.9894550417 3 z 1.6741801837 H2 : 4 x 4.0096560598 5 y 0.2507391046 6 z 0.0000000000 H3 : 7 x 2.1499166192 8 y -1.9894550417 9 z -1.6741801837 H4 : 10 x 0.1023086008 11 y 2.2825518472 12 z -1.6753855266 H5 : 13 x 0.1023086008 14 y 2.2825518472 15 z 1.6753855266 H6 : 16 x -3.6762892473 17 y 0.7565590162 18 z 0.0000000000 C1 : 19 x 2.2153092689 20 y -0.7784221837 21 z 0.0000000000 C2 : 22 x 0.0000000000 23 y 1.0484092827 24 z 0.0000000000 O1 : 25 x -2.2662091177 26 y -0.4016767836 27 z 0.0000000000 Interatomic separations (in Angstrom): -------------------------------------- H1 H2 H3 H4 H5 H6 ------ ------ ------ ------ ------ ------ H1 : 0.000000 H2 : 1.777278 0.000000 H3 : 1.771876 1.777278 0.000000 H4 : 3.070246 2.493461 2.506912 0.000000 H5 : 2.506912 2.493461 3.070246 1.773152 0.000000 H6 : 3.521639 4.076025 3.521639 2.331587 2.331587 0.000000 C1 : 1.093971 1.094624 1.093971 2.158709 2.158709 3.221777 C2 : 2.159513 2.163398 2.159513 1.102480 1.102480 1.951529 O1 : 2.636667 3.338942 2.636667 2.091547 2.091547 0.965634 C1 C2 O1 ------ ------ ------ C1 : 0.000000 C2 : 1.519477 0.000000 O1 : 2.379883 1.423718 0.000000 Max interatomic separation is 4.0760 Angstrom ( 7.7026 Bohr) between atoms 6 and 2, "H6 " and "H2 ". Min HX interatomic separation is 0.9656 Angstrom ( 1.8248 Bohr) Min YX interatomic separation is 1.4237 Angstrom ( 2.6904 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C1 H1 1.093971 bond distance: C1 H2 1.094624 bond distance: C1 H3 1.093971 bond distance: C2 H4 1.102480 bond distance: C2 H5 1.102480 bond distance: C2 C1 1.519477 bond distance: O1 H6 0.965634 bond distance: O1 C2 1.423718 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: H1 C1 H2 108.596 bond angle: H1 C1 H3 108.160 bond angle: H1 C1 C2 110.383 bond angle: H2 C1 H3 108.596 bond angle: H2 C1 C2 110.653 bond angle: H3 C1 C2 110.383 bond angle: H4 C2 H5 107.059 bond angle: H4 C2 C1 109.815 bond angle: H4 C2 O1 111.140 bond angle: H5 C2 C1 109.815 bond angle: H5 C2 O1 111.140 bond angle: C1 C2 O1 107.876 bond angle: H6 O1 C2 107.986 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 14.428312 0.993292 -0.115635 0.000000 IB 54.016875 0.115635 0.993292 0.000000 IC 62.112406 0.000000 0.000000 1.000000 Rotational constants -------------------- A B C 35026.8980 9355.9468 8136.5228 MHz 1.168372 0.312081 0.271405 cm-1 @ Nuclear repulsion energy : 81.658285515916 Hartree .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** - Using defaults, no **INTEGRALS input found Default print level: 1 Calculation of one-electron Hamiltonian integrals. Center of mass (bohr): -0.104001821174 -0.034294440919 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) x -0.00000008 -0.00000019 -0.00000064 y 0.00000006 0.00000014 0.00000048 z 0.00000000 0.00000000 0.00000000 MEMORY USED TO GENERATE CAVITY = 432802 in pcmtns, vmat is 0.993291751460195 -0.115635187037240 0.000000000000000E+000 0.115635187037240 0.993291751460195 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 Tessera cut in pieces and removed. Tessera cut in pieces and removed. Tessera cut in pieces and removed. Total number of spheres = 9 Sphere Center (X,Y,Z) (A) Radius (A) Area (A^2) 1 1.137686880 -1.052774270 0.885938000 1.587300000 11.998416423 2 2.121818610 0.132685420 0.000000000 1.587300000 12.185956811 3 1.137686880 -1.052774270 -0.885938000 1.587300000 11.998416423 4 0.054139380 1.207874420 -0.886575840 1.587300000 12.249628175 5 0.054139380 1.207874420 0.886575840 1.587300000 12.249628175 6 -1.945408490 0.400353790 0.000000000 1.587300000 13.221014595 7 1.172291180 -0.411923280 0.000000000 2.118050000 10.727039482 8 0.000000000 0.554794300 0.000000000 2.118050000 6.531858026 9 -1.199226220 -0.212558200 0.000000000 1.925000000 18.531210250 Total number of tesserae = 416 Surface area = 109.69316836 (A^2) Cavity volume = 91.81076952 (A^3) Surface area = 391.72141312970609 (AU^2) Cavity volume = 619.56976109219647 (AU^3) THE SOLUTE IS ENCLOSED IN ONE CAVITY ..... DONE GENERATION CAVITY ..... Warning, element 34 263 of SI too big: set to zero Warning, element 50 249 of SI too big: set to zero Warning, element 52 249 of SI too big: set to zero Warning, element 56 247 of SI too big: set to zero Warning, element 70 278 of SI too big: set to zero Warning, element 72 278 of SI too big: set to zero Warning, element 76 276 of SI too big: set to zero Warning, element 82 292 of SI too big: set to zero Warning, element 125 332 of SI too big: set to zero Warning, element 195 310 of SI too big: set to zero Warning, element 251 316 of SI too big: set to zero Warning, element 280 338 of SI too big: set to zero Warning, element 313 254 of SI too big: set to zero Warning, element 335 283 of SI too big: set to zero Warning, element 343 317 of SI too big: set to zero Warning, element 380 339 of SI too big: set to zero ..... DONE GENERATING -Q- MATRIX ..... Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 21 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.684756 -11.353862 -11.347940 -1.834550 -1.436309 -1.055902 -0.860453 -0.820196 -0.654910 -0.596097 -0.572086 -0.483505 -0.480122 -0.233807 -0.175397 -0.133927 -0.128493 -0.127501 -0.118499 -0.112974 -0.111013 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Sep 20 09:14:02 2025 Host name : 192.168.46.132 Title lines from ".mol" input file: test molecule Generated by Multiwfn Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ Restricted, closed shell Kohn-Sham DFT calculation. Fock matrices are calculated directly and in parallel without use of integrals on disk. Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option @ QM part is embedded in an environment : @ Solvation model: PCM Wave function specification ============================ @ Wave function type --- KS-DFT --- @ Number of closed shell electrons 26 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 1 (point group: C1 ) @ Reference state symmetry 1 (irrep name : A ) This is a DFT calculation of type: B3LYPg Weighted mixed functional: HF exchange: 0.20000 VWN3I: 0.19000 LYP: 0.81000 Becke: 0.72000 Slater: 0.80000 Orbital specifications ====================== @ Abelian symmetry species All | 1 @ | A --- | --- @ Occupied SCF orbitals 13 | 13 @ Secondary orbitals 59 | 59 @ Total number of orbitals 72 | 72 @ Number of basis functions 72 | 72 Optimization information ======================== @ Number of configurations 1 @ Number of orbital rotations 767 ------------------------------------------ @ Total number of variables 768 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-05 This is a DFT calculation of type: B3LYPg Weighted mixed functional: HF exchange: 0.20000 VWN3I: 0.19000 LYP: 0.81000 Becke: 0.72000 Slater: 0.80000 ------------------------------------- ---- POLARISABLE CONTINUUM MODEL ---- ---- UNIVERSITY OF PISA ---- ------------------------------------- ESTIMATE OF NUCLEAR CHARGE 25.96232 NUCLEAR APPARENT CHARGE -25.67510 THEORETICAL -25.66833 NOT RENORMALIZED ..... DONE WITH INDUCED NUCLEAR CHARGES ..... *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Iter Total energy Solvation energy Error norm Delta(E) ----------------------------------------------------------------------------- 1 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -7 1 F 3.18D-02 3.20D-02 K-S energy, electrons, error : -17.166231531458 25.9999935169 -6.48D-06 @ 1 -154.352545163 -9.057349132888E-03 2.88411D+00 -1.54D+02 Virial theorem: -V/T = 2.018242 @ MULPOP H1 -0.15; H2 -0.10; H3 -0.15; H4 -0.20; H5 -0.20; H6 0.24; C1 0.41; C2 0.82; O1 -0.66; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- 2 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -8 2 F 3.58D-02 3.60D-02 K-S energy, electrons, error : -17.655229578771 25.9999991957 -8.04D-07 @ 2 -154.684569267 -4.299413185166E-03 2.10242D+00 -3.32D-01 Virial theorem: -V/T = 2.003284 @ MULPOP H1 0.13; H2 0.13; H3 0.13; H4 0.13; H5 0.13; H6 0.11; C1 -0.34; C2 -0.44; O1 0.02; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- 3 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -8 3 F 3.75D-02 3.80D-02 K-S energy, electrons, error : -17.617756286377 25.9999981974 -1.80D-06 @ 3 -154.920915871 -4.774507943921E-03 3.36919D-01 -2.36D-01 Virial theorem: -V/T = 2.006227 @ MULPOP H1 0.04; H2 0.04; H3 0.04; H4 0.03; H5 0.03; H6 0.18; C1 -0.10; C2 0.09; O1 -0.35; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- 4 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -9 4 F 3.71D-02 3.70D-02 K-S energy, electrons, error : -17.496438534147 25.9999978732 -2.13D-06 @ 4 -154.925047396 -4.266762739761E-03 2.29341D-01 -4.13D-03 Virial theorem: -V/T = 2.012858 @ MULPOP H1 0.00; H2 0.00; H3 0.00; H4 -0.01; H5 -0.01; H6 0.16; C1 0.02; C2 0.16; O1 -0.32; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- 5 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -9 5 F 3.66D-02 3.70D-02 K-S energy, electrons, error : -17.547044185974 25.9999980640 -1.94D-06 @ 5 -154.927599504 -4.974768372747E-03 3.22102D-02 -2.55D-03 Virial theorem: -V/T = 2.009875 @ MULPOP H1 0.01; H2 0.02; H3 0.01; H4 -0.00; H5 -0.00; H6 0.18; C1 -0.02; C2 0.16; O1 -0.36; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- 6 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -10 6 F 3.75D-02 3.80D-02 K-S energy, electrons, error : -17.543947706502 25.9999980613 -1.94D-06 @ 6 -154.927648543 -4.855978694707E-03 5.34304D-03 -4.90D-05 Virial theorem: -V/T = 2.010080 @ MULPOP H1 0.01; H2 0.02; H3 0.01; H4 -0.00; H5 -0.00; H6 0.18; C1 -0.02; C2 0.16; O1 -0.36; ----------------------------------------------------------------------------- 7 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -10 7 F 3.76D-02 3.70D-02 K-S energy, electrons, error : -17.544196171657 25.9999980628 -1.94D-06 @ 7 -154.927650080 -4.866778144162E-03 1.41944D-03 -1.54D-06 Virial theorem: -V/T = 2.010069 @ MULPOP H1 0.01; H2 0.02; H3 0.01; H4 -0.00; H5 -0.00; H6 0.18; C1 -0.02; C2 0.16; O1 -0.36; ----------------------------------------------------------------------------- 8 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 8 F 3.82D-02 3.80D-02 K-S energy, electrons, error : -17.544202064737 25.9999980632 -1.94D-06 @ 8 -154.927650193 -4.866823696062E-03 4.36207D-04 -1.13D-07 Virial theorem: -V/T = 2.010070 @ MULPOP H1 0.01; H2 0.02; H3 0.01; H4 -0.00; H5 -0.00; H6 0.18; C1 -0.02; C2 0.16; O1 -0.36; ----------------------------------------------------------------------------- 9 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 9 F 3.72D-02 3.70D-02 K-S energy, electrons, error : -17.544201795768 25.9999980631 -1.94D-06 @ 9 -154.927650206 -4.866701452229E-03 3.49514D-05 -1.25D-08 Virial theorem: -V/T = 2.010069 @ MULPOP H1 0.01; H2 0.02; H3 0.01; H4 -0.00; H5 -0.00; H6 0.18; C1 -0.02; C2 0.16; O1 -0.36; ----------------------------------------------------------------------------- 10 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -11 10 F 3.83D-02 3.90D-02 K-S energy, electrons, error : -17.544198297672 25.9999980631 -1.94D-06 @ 10 -154.927650206 -4.866772960995E-03 7.17520D-06 -7.66D-11 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -154.927650205632 7.18D-06 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** (incl. solvent contribution) Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 26 Orbital occupations : 13 Sym Kohn-Sham orbital energies 1 A -19.12379922 -10.22685724 -10.17537962 -0.99879121 -0.73839896 -0.60075776 -0.51241622 -0.46116233 -0.40045113 -0.38186690 -0.36388098 -0.32969249 -0.26819286 0.05838619 0.08740323 0.12013041 0.12406910 0.14156774 0.16359097 0.20431494 0.23297260 0.42874045 0.44075523 0.46813510 0.49962768 0.57325174 0.59070701 0.62870634 0.65645905 0.66078990 0.67603030 0.69476563 0.69596989 E(LUMO) : 0.05838619 au (symmetry 1) - E(HOMO) : -0.26819286 au (symmetry 1) ------------------------------------------ gap : 0.32657904 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.014 3.015 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A in C1 ) @ Total charge of molecule: 0 SOLVATION MODEL: polarizable continuum model (PCM), dielectric constant = 78.390000 @ Final DFT energy: -154.927650205632 @ Nuclear repulsion: 81.658285515916 @ Electronic energy: -236.581068948587 @ Final gradient norm: 0.000007175197 Date and time (Linux) : Sat Sep 20 09:14:05 2025 Host name : 192.168.46.132 File label for MO orbitals: 20Sep25 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A ) ------------------------------------------------ Orbital 4 5 6 7 8 9 10 1 H1 :1s 0.0103 0.1205 -0.1513 0.0283 0.1490 0.1506 0.1330 2 H1 :1s 0.0052 0.0226 -0.0422 0.0101 0.0505 0.0538 0.0580 5 H1 :2pz -0.0017 -0.0126 0.0123 -0.0014 -0.0024 -0.0088 -0.0070 6 H2 :1s 0.0048 0.1242 -0.1455 -0.0955 -0.0000 -0.0274 -0.3756 7 H2 :1s -0.0014 0.0218 -0.0424 -0.0140 -0.0000 -0.0247 -0.1780 8 H2 :2px -0.0014 -0.0144 0.0105 0.0050 -0.0000 0.0043 0.0111 11 H3 :1s 0.0103 0.1205 -0.1513 0.0283 -0.1490 0.1506 0.1330 12 H3 :1s 0.0052 0.0226 -0.0422 0.0101 -0.0505 0.0538 0.0580 15 H3 :2pz 0.0017 0.0126 -0.0123 0.0014 -0.0024 0.0088 0.0070 16 H4 :1s 0.0311 0.0934 0.1659 -0.1383 -0.2077 0.0334 0.0403 17 H4 :1s 0.0070 0.0169 0.0463 -0.0390 -0.0682 0.0145 0.0191 20 H4 :2pz 0.0052 0.0092 0.0130 -0.0087 -0.0033 0.0020 0.0019 21 H5 :1s 0.0311 0.0934 0.1659 -0.1383 0.2077 0.0334 0.0403 22 H5 :1s 0.0070 0.0169 0.0463 -0.0390 0.0682 0.0145 0.0191 25 H5 :2pz -0.0052 -0.0092 -0.0130 0.0087 -0.0033 -0.0020 -0.0019 26 H6 :1s 0.1815 -0.1165 -0.1337 -0.2722 -0.0000 0.0383 0.1151 27 H6 :1s 0.0053 -0.0078 -0.0282 -0.0724 0.0000 -0.0166 0.0533 28 H6 :2px 0.0266 -0.0106 -0.0075 -0.0174 -0.0000 0.0135 0.0017 29 H6 :2py -0.0160 0.0103 0.0141 0.0163 -0.0000 0.0118 -0.0106 31 C1 :1s -0.0217 -0.2000 0.1478 0.0097 -0.0000 -0.0041 -0.0056 32 C1 :1s 0.0423 0.3914 -0.3054 -0.0180 -0.0000 0.0034 0.0164 33 C1 :1s 0.0035 0.0851 0.0083 -0.0540 0.0000 0.0528 0.0236 34 C1 :2px -0.0220 -0.0464 -0.0947 -0.1014 -0.0000 0.1310 -0.3562 35 C1 :2py 0.0084 0.0450 0.0899 -0.0885 -0.0000 -0.2987 -0.2219 36 C1 :2pz 0.0000 -0.0000 0.0000 -0.0000 0.2460 -0.0000 -0.0000 37 C1 :2px 0.0002 -0.0132 -0.0549 -0.0358 -0.0000 0.0629 -0.1380 38 C1 :2py 0.0092 0.0149 0.0500 -0.0535 0.0000 -0.0981 -0.0766 39 C1 :2pz -0.0000 -0.0000 0.0000 0.0000 0.0952 -0.0000 -0.0000 40 C1 :3d2- -0.0024 -0.0072 -0.0082 -0.0004 -0.0000 0.0060 -0.0142 42 C1 :3d0 -0.0019 -0.0040 -0.0043 0.0022 -0.0000 0.0101 0.0105 45 C2 :1s -0.0986 -0.1552 -0.1670 0.0270 -0.0000 0.0065 -0.0224 46 C2 :1s 0.1915 0.3155 0.3619 -0.0533 0.0000 -0.0154 0.0514 47 C2 :1s 0.0190 0.0698 -0.0047 0.0138 -0.0000 -0.0347 0.0127 48 C2 :2px -0.0948 0.1063 -0.0616 -0.1307 0.0000 -0.3281 0.1506 49 C2 :2py -0.0588 -0.0418 0.0905 -0.2742 -0.0000 0.1141 0.0045 50 C2 :2pz -0.0000 0.0000 0.0000 -0.0000 0.3592 0.0000 0.0000 51 C2 :2px -0.0200 0.0406 -0.0408 -0.0190 -0.0000 -0.1671 0.0315 52 C2 :2py -0.0092 -0.0158 0.0540 -0.1107 0.0000 0.0742 -0.0125 53 C2 :2pz -0.0000 0.0000 0.0000 -0.0000 0.1440 0.0000 0.0000 54 C2 :3d2- 0.0130 -0.0090 0.0094 0.0184 0.0000 0.0100 -0.0178 56 C2 :3d0 -0.0120 -0.0040 0.0030 -0.0130 0.0000 -0.0015 0.0071 58 C2 :3d2+ 0.0113 -0.0022 -0.0020 -0.0067 -0.0000 0.0076 -0.0150 59 O1 :1s 0.2658 -0.0702 -0.0525 0.0410 0.0000 -0.0580 -0.0247 60 O1 :1s 0.5301 -0.1479 -0.1126 0.0902 0.0000 -0.1126 -0.0552 61 O1 :1s 0.2918 -0.0810 -0.0534 0.1084 -0.0000 -0.1723 -0.0885 62 O1 :2px 0.0168 0.1186 0.1904 0.3856 -0.0000 0.1271 -0.2044 63 O1 :2py 0.1103 -0.0246 0.0458 -0.1342 0.0000 0.3335 -0.0387 64 O1 :2pz 0.0000 -0.0000 -0.0000 -0.0000 0.1959 -0.0000 0.0000 65 O1 :2px 0.0261 0.0493 0.0875 0.1721 0.0000 0.0802 -0.1080 66 O1 :2py 0.0175 0.0072 0.0484 -0.0640 -0.0000 0.2095 -0.0392 67 O1 :2pz -0.0000 -0.0000 -0.0000 0.0000 0.1266 -0.0000 -0.0000 68 O1 :3d2- 0.0028 0.0061 0.0115 0.0126 0.0000 0.0082 -0.0090 72 O1 :3d2+ 0.0017 0.0025 -0.0018 0.0084 0.0000 -0.0132 0.0024 Orbital 11 12 13 14 15 16 17 1 H1 :1s 0.2786 -0.0746 0.0615 -0.0170 -0.0614 -0.0673 0.0001 2 H1 :1s 0.1244 -0.0721 0.1021 0.4064 -1.0585 -1.0453 -0.8656 6 H2 :1s -0.0000 -0.0220 0.0000 0.0659 0.0521 -0.0000 -0.0319 7 H2 :1s 0.0000 -0.0466 0.0000 0.6551 -0.7876 0.0000 -0.2021 10 H2 :2pz 0.0117 -0.0000 0.0037 -0.0000 0.0000 -0.0006 0.0000 11 H3 :1s -0.2786 -0.0746 -0.0615 -0.0170 -0.0614 0.0673 0.0001 12 H3 :1s -0.1244 -0.0721 -0.1021 0.4064 -1.0585 1.0453 -0.8656 16 H4 :1s 0.1480 -0.1577 0.2241 0.0193 0.0039 0.0731 0.0476 17 H4 :1s 0.0782 -0.0890 0.1584 0.8170 -0.2040 1.1827 1.2706 18 H4 :2px -0.0029 0.0029 0.0027 -0.0050 -0.0114 -0.0050 0.0062 21 H5 :1s -0.1480 -0.1577 -0.2241 0.0193 0.0039 -0.0731 0.0476 22 H5 :1s -0.0782 -0.0890 -0.1584 0.8170 -0.2040 -1.1827 1.2706 23 H5 :2px 0.0029 0.0029 -0.0027 -0.0050 -0.0114 0.0050 0.0062 26 H6 :1s -0.0000 0.1955 0.0000 0.1186 0.0724 -0.0000 -0.0749 27 H6 :1s 0.0000 0.0485 -0.0000 0.8656 0.7554 0.0000 -0.6089 28 H6 :2px 0.0000 0.0162 0.0000 -0.0027 -0.0046 -0.0000 0.0029 30 H6 :2pz -0.0105 -0.0000 0.0258 -0.0000 -0.0000 -0.0051 -0.0000 31 C1 :1s 0.0000 -0.0345 0.0000 0.0555 -0.1058 -0.0000 -0.0715 32 C1 :1s -0.0000 0.0857 0.0000 -0.0890 0.1519 -0.0000 0.0740 33 C1 :1s -0.0000 0.1610 -0.0000 -0.9001 2.3745 0.0000 1.9329 34 C1 :2px 0.0000 -0.1832 0.0000 -0.0783 0.0810 -0.0000 -0.0425 35 C1 :2py -0.0000 0.1998 -0.0000 0.0344 -0.0754 -0.0000 -0.1095 36 C1 :2pz 0.3704 0.0000 0.0432 -0.0000 -0.0000 0.2535 -0.0000 37 C1 :2px 0.0000 -0.0672 0.0000 -0.2866 0.0669 -0.0000 -0.3206 38 C1 :2py -0.0000 0.1238 -0.0000 0.1679 -0.2344 0.0000 -0.0636 39 C1 :2pz 0.1614 -0.0000 -0.0618 0.0000 -0.0000 0.6753 -0.0000 41 C1 :3d1- -0.0212 -0.0000 -0.0096 0.0000 0.0000 0.0121 0.0000 43 C1 :3d1+ 0.0025 0.0000 0.0036 -0.0000 -0.0000 -0.0109 -0.0000 44 C1 :3d2+ 0.0000 0.0066 -0.0000 0.0107 0.0107 -0.0000 -0.0015 45 C2 :1s 0.0000 -0.0225 0.0000 0.0580 -0.0320 -0.0000 0.1173 46 C2 :1s -0.0000 0.0681 -0.0000 -0.0804 0.1051 0.0000 -0.2020 47 C2 :1s 0.0000 -0.0242 0.0000 -1.3112 -0.0813 -0.0000 -2.4243 48 C2 :2px -0.0000 0.0614 -0.0000 -0.0720 -0.1183 -0.0000 0.0151 49 C2 :2py 0.0000 -0.3097 0.0000 -0.1853 0.0017 -0.0000 -0.1093 50 C2 :2pz -0.2031 -0.0000 -0.2062 -0.0000 0.0000 0.3047 -0.0000 51 C2 :2px 0.0000 -0.0123 0.0000 -0.1246 -0.3508 -0.0000 -0.1966 52 C2 :2py -0.0000 -0.0808 -0.0000 -0.4469 0.2208 0.0000 -0.2118 53 C2 :2pz -0.0824 -0.0000 0.0043 -0.0000 0.0000 0.7974 -0.0000 54 C2 :3d2- -0.0000 -0.0087 -0.0000 -0.0030 -0.0117 0.0000 0.0033 55 C2 :3d1- -0.0136 0.0000 -0.0260 -0.0000 -0.0000 -0.0132 -0.0000 56 C2 :3d0 -0.0000 -0.0145 -0.0000 0.0043 -0.0011 -0.0000 -0.0006 57 C2 :3d1+ 0.0156 -0.0000 -0.0190 0.0000 0.0000 0.0093 0.0000 58 C2 :3d2+ 0.0000 0.0208 0.0000 -0.0081 -0.0103 -0.0000 -0.0021 59 O1 :1s -0.0000 -0.0692 -0.0000 -0.0728 -0.0557 0.0000 0.0540 60 O1 :1s -0.0000 -0.1316 -0.0000 -0.1427 -0.0952 0.0000 0.0917 61 O1 :1s 0.0000 -0.2452 0.0000 -0.5229 -0.5214 -0.0000 0.5503 62 O1 :2px 0.0000 -0.0130 0.0000 0.1093 0.0643 -0.0000 -0.0363 63 O1 :2py -0.0000 0.4203 -0.0000 -0.0956 -0.1881 0.0000 0.1054 64 O1 :2pz -0.2252 0.0000 0.5657 -0.0000 -0.0000 -0.0138 -0.0000 65 O1 :2px 0.0000 0.0113 -0.0000 0.1828 0.1254 0.0000 -0.0367 66 O1 :2py 0.0000 0.2792 0.0000 -0.1325 -0.2542 -0.0000 0.1956 67 O1 :2pz -0.1617 0.0000 0.4349 0.0000 -0.0000 -0.0925 0.0000 69 O1 :3d1- -0.0098 0.0000 0.0124 0.0000 -0.0000 0.0014 0.0000 Orbital 18 19 20 21 22 23 1 H1 :1s -0.0503 0.0712 -0.0194 -0.0850 0.6544 0.3387 2 H1 :1s -0.7103 1.3240 0.2079 -0.1037 -0.2102 -0.0539 3 H1 :2px -0.0023 -0.0063 -0.0133 0.0071 0.0032 -0.0146 4 H1 :2py -0.0044 -0.0032 0.0098 -0.0008 -0.0317 0.0276 5 H1 :2pz -0.0036 0.0008 0.0030 -0.0037 -0.0065 0.0111 6 H2 :1s 0.1113 0.0000 0.1220 -0.0936 -0.0000 -0.0907 7 H2 :1s 2.0794 0.0000 -0.1020 -0.1337 -0.0000 -0.0392 8 H2 :2px 0.0048 -0.0000 0.0144 0.0142 -0.0000 0.0083 9 H2 :2py 0.0029 -0.0000 -0.0094 -0.0181 -0.0000 0.0073 10 H2 :2pz 0.0000 -0.0124 0.0000 0.0000 -0.0457 0.0000 11 H3 :1s -0.0503 -0.0712 -0.0194 -0.0850 -0.6544 0.3387 12 H3 :1s -0.7103 -1.3240 0.2079 -0.1037 0.2102 -0.0539 13 H3 :2px -0.0023 0.0063 -0.0133 0.0071 -0.0032 -0.0146 14 H3 :2py -0.0044 0.0032 0.0098 -0.0008 0.0317 0.0276 15 H3 :2pz 0.0036 0.0008 -0.0030 0.0037 -0.0065 -0.0111 16 H4 :1s -0.0110 0.0075 0.0542 0.1157 -0.4288 0.2416 17 H4 :1s -0.4331 1.1863 0.0683 0.2423 0.2215 -0.0962 18 H4 :2px -0.0032 0.0050 -0.0169 -0.0003 0.0270 0.0194 19 H4 :2py 0.0026 0.0003 -0.0074 -0.0113 -0.0497 -0.0356 20 H4 :2pz 0.0031 -0.0004 -0.0086 -0.0111 0.0039 -0.0111 21 H5 :1s -0.0110 -0.0075 0.0542 0.1157 0.4288 0.2416 22 H5 :1s -0.4331 -1.1863 0.0683 0.2423 -0.2215 -0.0962 23 H5 :2px -0.0032 -0.0050 -0.0169 -0.0003 -0.0270 0.0194 24 H5 :2py 0.0026 -0.0003 -0.0074 -0.0113 0.0497 -0.0356 25 H5 :2pz -0.0031 -0.0004 0.0086 0.0111 0.0039 0.0111 26 H6 :1s 0.0362 -0.0000 -0.1030 0.0022 -0.0000 -0.0389 27 H6 :1s -0.0697 0.0000 -0.7967 -0.0217 0.0000 0.1462 28 H6 :2px -0.0057 -0.0000 0.0068 -0.0169 -0.0000 -0.0420 29 H6 :2py -0.0033 -0.0000 -0.0069 -0.0156 -0.0000 0.0008 30 H6 :2pz -0.0000 -0.0109 -0.0000 0.0000 0.0152 -0.0000 31 C1 :1s 0.0218 0.0000 -0.0198 0.0525 0.0000 0.0568 32 C1 :1s -0.0236 -0.0000 0.0797 -0.0172 -0.0000 -0.3716 33 C1 :1s -0.5305 -0.0000 0.1136 -2.3617 0.0000 -0.5600 34 C1 :2px -0.2544 -0.0000 -0.0889 0.1964 -0.0000 0.2217 35 C1 :2py -0.2588 -0.0000 0.0947 -0.2126 -0.0000 -0.4118 36 C1 :2pz 0.0000 -0.2802 0.0000 0.0000 0.1813 -0.0000 37 C1 :2px -0.8247 -0.0000 -0.0075 1.7615 -0.0000 0.0990 38 C1 :2py -0.9890 0.0000 0.5863 -1.1603 0.0000 0.8527 39 C1 :2pz -0.0000 -1.1671 -0.0000 -0.0000 -0.8418 -0.0000 40 C1 :3d2- 0.0038 -0.0000 0.0131 -0.0307 -0.0000 0.0405 41 C1 :3d1- -0.0000 -0.0049 -0.0000 0.0000 -0.0980 0.0000 42 C1 :3d0 -0.0102 0.0000 0.0043 -0.0130 -0.0000 0.0609 43 C1 :3d1+ 0.0000 -0.0129 -0.0000 0.0000 0.0057 -0.0000 44 C1 :3d2+ 0.0072 -0.0000 0.0248 0.0143 -0.0000 -0.0215 45 C2 :1s -0.0441 -0.0000 -0.0479 -0.1003 -0.0000 0.0408 46 C2 :1s 0.1022 0.0000 0.0821 0.2162 0.0000 -0.4031 47 C2 :1s 0.6649 -0.0000 0.5120 2.5274 -0.0000 0.7043 48 C2 :2px -0.0289 -0.0000 -0.3692 0.1603 0.0000 -0.2286 49 C2 :2py 0.0099 -0.0000 -0.1012 -0.3456 -0.0000 0.3443 50 C2 :2pz 0.0000 0.2867 0.0000 0.0000 -0.0467 0.0000 51 C2 :2px 0.1821 -0.0000 -1.4280 1.0347 -0.0000 0.3610 52 C2 :2py 0.3414 0.0000 -0.6306 -1.7305 0.0000 -1.2775 53 C2 :2pz 0.0000 1.0418 0.0000 -0.0000 -0.0880 0.0000 54 C2 :3d2- -0.0069 0.0000 -0.0341 0.0113 0.0000 0.0617 55 C2 :3d1- 0.0000 0.0033 0.0000 0.0000 0.0817 -0.0000 56 C2 :3d0 -0.0026 -0.0000 0.0181 0.0249 0.0000 0.0522 57 C2 :3d1+ 0.0000 -0.0094 0.0000 0.0000 -0.0256 0.0000 58 C2 :3d2+ -0.0187 -0.0000 -0.0043 -0.0068 -0.0000 0.0067 59 O1 :1s -0.0131 0.0000 -0.0571 -0.0253 0.0000 -0.0118 60 O1 :1s -0.0429 0.0000 -0.0899 -0.0198 0.0000 -0.0023 61 O1 :1s 0.0737 -0.0000 -0.7556 -0.4822 0.0000 -0.3704 62 O1 :2px -0.0749 -0.0000 -0.3677 -0.1009 -0.0000 0.0825 63 O1 :2py -0.0144 0.0000 -0.1171 0.0017 0.0000 0.0308 64 O1 :2pz 0.0000 -0.0930 -0.0000 0.0000 0.0993 -0.0000 65 O1 :2px -0.0431 0.0000 -0.7220 -0.3258 0.0000 -0.2576 66 O1 :2py 0.0025 -0.0000 -0.2631 0.0519 -0.0000 0.1296 67 O1 :2pz -0.0000 -0.1615 -0.0000 0.0000 0.0410 -0.0000 71 O1 :3d1+ -0.0000 0.0093 -0.0000 -0.0000 -0.0123 0.0000 72 O1 :3d2+ 0.0039 -0.0000 -0.0017 0.0146 0.0000 0.0009 Total CPU time used in SIRIUS : 3.03 seconds Total wall time used in SIRIUS : 3.03 seconds Date and time (Linux) : Sat Sep 20 09:14:05 2025 Host name : 192.168.46.132 .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' Center of mass dipole origin : -0.104002 -0.034294 0.000000 Center of mass gauge origin : -0.104002 -0.034294 0.000000 .------------------------------------------------. | Starting in Static Property Section (ABACUS) - | `------------------------------------------------' Date and time (Linux) : Sat Sep 20 09:14:05 2025 Host name : 192.168.46.132 *************************************************************************** ************************ FINAL RESULTS from ABACUS ************************ *************************************************************************** Date and time (Linux) : Sat Sep 20 09:14:05 2025 Host name : 192.168.46.132 Molecular geometry (au) ----------------------- H1 2.1499166192 -1.9894550417 1.6741801837 H2 4.0096560598 0.2507391046 0.0000000000 H3 2.1499166192 -1.9894550417 -1.6741801837 H4 0.1023086008 2.2825518472 -1.6753855266 H5 0.1023086008 2.2825518472 1.6753855266 H6 -3.6762892473 0.7565590162 0.0000000000 C1 2.2153092689 -0.7784221837 0.0000000000 C2 0.0000000000 1.0484092827 0.0000000000 O1 -2.2662091177 -0.4016767836 0.0000000000 Molecular wave function and energy ---------------------------------- Spatial symmetry 1 ( A ) Spin multiplicity 1 2 * M_S 0 State number 1 Total charge 0 Total energy -154.9276502056 au (Hartrees) -4215.79581449 eV -406762.4829 kJ/mol -97218.5667 kcal/mol Scalar Breit-Pauli relativistic corrections ------------------------------------------- Darwin correction: 0.2991235315 au Mass-velocity correction: -0.3776573028 au Total relativistic correction: -0.0785337713 au ( 0.0507%) Non-relativistic + relativistic energy: -155.0061839770 au (Note that these corrections are NOT included in the results below.) Dipole moment ------------- au Debye C m (/(10**-30) 0.731744 1.859909 6.203988 Dipole moment components ------------------------ au Debye C m (/(10**-30) x -0.01424959 -0.03621885 -0.12081307 y 0.73160567 1.85955601 6.20281119 z -0.00000000 -0.00000000 -0.00000000 Units: 1 a.u. = 2.54175 Debye 1 a.u. = 8.47835 (10**-30) C m (SI) Interatomic separations (in Angstrom): -------------------------------------- H1 H2 H3 H4 H5 H6 ------ ------ ------ ------ ------ ------ H1 : 0.000000 H2 : 1.777278 0.000000 H3 : 1.771876 1.777278 0.000000 H4 : 3.070246 2.493461 2.506912 0.000000 H5 : 2.506912 2.493461 3.070246 1.773152 0.000000 H6 : 3.521639 4.076025 3.521639 2.331587 2.331587 0.000000 C1 : 1.093971 1.094624 1.093971 2.158709 2.158709 3.221777 C2 : 2.159513 2.163398 2.159513 1.102480 1.102480 1.951529 O1 : 2.636667 3.338942 2.636667 2.091547 2.091547 0.965634 C1 C2 O1 ------ ------ ------ C1 : 0.000000 C2 : 1.519477 0.000000 O1 : 2.379883 1.423718 0.000000 Max interatomic separation is 4.0760 Angstrom ( 7.7026 Bohr) between atoms 6 and 2, "H6 " and "H2 ". Min HX interatomic separation is 0.9656 Angstrom ( 1.8248 Bohr) Min YX interatomic separation is 1.4237 Angstrom ( 2.6904 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C1 H1 1.093971 bond distance: C1 H2 1.094624 bond distance: C1 H3 1.093971 bond distance: C2 H4 1.102480 bond distance: C2 H5 1.102480 bond distance: C2 C1 1.519477 bond distance: O1 H6 0.965634 bond distance: O1 C2 1.423718 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: H1 C1 H2 108.596 bond angle: H1 C1 H3 108.160 bond angle: H1 C1 C2 110.383 bond angle: H2 C1 H3 108.596 bond angle: H2 C1 C2 110.653 bond angle: H3 C1 C2 110.383 bond angle: H4 C2 H5 107.059 bond angle: H4 C2 C1 109.815 bond angle: H4 C2 O1 111.140 bond angle: H5 C2 C1 109.815 bond angle: H5 C2 O1 111.140 bond angle: C1 C2 O1 107.876 bond angle: H6 O1 C2 107.986 Total CPU time used in ABACUS: 0.01 seconds Total wall time used in ABACUS: 0.01 seconds .-------------------------------------------. | End of Static Property Section (ABACUS) - | `-------------------------------------------' Total CPU time used in DALTON: 3.13 seconds Total wall time used in DALTON: 3.14 seconds Date and time (Linux) : Sat Sep 20 09:14:05 2025 Host name : 192.168.46.132