diff --git a/DALTON/DALTON-2018/irc_point_nosym.dal b/DALTON/DALTON-2018/irc_point_nosym.dal new file mode 100644 index 0000000..2b671a2 --- /dev/null +++ b/DALTON/DALTON-2018/irc_point_nosym.dal @@ -0,0 +1,23 @@ +BASIS +STO-3G +--- +--- +Atomtypes=3 Angstrom Charge=0 Nosymmetry +Charge=6.0 Atoms=1 + C 0.027792 0.024268 -0.042053 +Charge=1.0 Atoms=3 + H 0.464553 -0.923210 -0.237637 + H 0.464653 0.667602 0.680443 + H -0.915877 0.267248 -0.462975 +Charge=17.0 Atoms=2 +Cl 1.178751 1.029248 -1.783568 +Cl -1.188671 -1.037911 1.798579 + +**DALTON INPUT +.RUN WAVE FUNCTIONS +*MOLBAS +.PRINT +5 +**WAVE FUNCTIONS +.HF +**END OF DALTON INPUT diff --git a/DALTON/DALTON-2018/irc_point_nosym.out b/DALTON/DALTON-2018/irc_point_nosym.out new file mode 100644 index 0000000..eeadb30 --- /dev/null +++ b/DALTON/DALTON-2018/irc_point_nosym.out @@ -0,0 +1,1691 @@ + + + ************************************************************************ + *************** 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) : Thu Jun 19 22:33:13 2025 + Host name : osmium + + * Work memory size : 64000000 = 488.28 megabytes. + + * Directories for basis set searches: + 1) /home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018 + 2) /home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis + + +Compilation information +----------------------- + + Who compiled | eric + Host | osmium + System | Linux-5.5.10-arch1-1 + CMake generator | Unix Makefiles + Processor | x86_64 + 64-bit integers | OFF + MPI | OFF + Fortran compiler | /usr/bin/f95 + Fortran compiler version | GNU Fortran (Arch Linux 9.3.0-1) 9.3.0 + Fortran flags | -fopenmp -DVAR_GFORTRAN -ffloat-store -fcray-poin + | ter -std=legacy -m64 -O3 -ffast-math -funroll-loop + | s -ftree-vectorize + C compiler | /usr/bin/cc + C compiler version | unknown + C flags | -fopenmp -std=c99 -DRESTRICT=restrict -DFUNDERSCO + | RE=1 -DHAVE_NO_LSEEK64 -ffloat-store -Wall -m64 -O + | 3 -ffast-math -funroll-loops -ftree-vectorize -Wno + | -unused + C++ compiler | /usr/bin/c++ + C++ compiler version | c++ (Arch Linux 9.3.0-1) 9.3.0 + C++ flags | -fopenmp -g -Wall -fno-rtti -fno-exceptions -m64 + | -march=native -O3 -ffast-math -funroll-loops -ftre + | e-vectorize -Wno-unused + BLAS | -Wl,--start-group;/opt/intel/mkl/lib/intel64/libmk + | l_gf_lp64.so;/opt/intel/mkl/lib/intel64/libmkl_gnu + | _thread.so;/opt/intel/mkl/lib/intel64/libmkl_core. + | so;/usr/lib/libpthread.so;/usr/lib/libm.so;-fopenm + | p;-Wl,--end-group + LAPACK | -Wl,--start-group;/opt/intel/mkl/lib/intel64/libmk + | l_lapack95_lp64.a;/opt/intel/mkl/lib/intel64/libmk + | l_gf_lp64.so;-fopenmp;-Wl,--end-group + Static linking | OFF + Configuration time | 2020-03-29 00:15:44.956303 + + + Content of the .dal input file + ---------------------------------- + +BASIS +STO-3G +--- +--- +Atomtypes=3 Angstrom Charge=0 Nosymmetry +Charge=6.0 Atoms=1 + C 0.027792 0.024268 -0.042053 +Charge=1.0 Atoms=3 + H 0.464553 -0.923210 -0.237637 + H 0.464653 0.667602 0.680443 + H -0.915877 0.267248 -0.462975 +Charge=17.0 Atoms=2 +Cl 1.178751 1.029248 -1.783568 +Cl -1.188671 -1.037911 1.798579 + +**DALTON INPUT +.RUN WAVE FUNCTIONS +*MOLBAS +.PRINT +5 +**WAVE FUNCTIONS +.HF +**END OF DALTON INPUT + + + ******************************************************************* + *********** Output from DALTON general input processing *********** + ******************************************************************* + + -------------------------------------------------------------------------------- + Overall default print level: 0 + Print level for DALTON.STAT: 1 + + 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) + -------------------------------------------------------------------------------- + + + Changes of defaults for *MOLBAS + ------------------------------- + + Print level in molecule setup (READIN): 5 + + * Nuclear model: Point charge + + + + **************************************************************************** + *************** Output of molecule and basis set information *************** + **************************************************************************** + + + Basis set 1 is "STO-3G" from the basis set library. + + The two title cards from your ".mol" input: + ------------------------------------------------------------------------ + 1: --- + 2: --- + ------------------------------------------------------------------------ + + Coordinates are entered in Angstrom and converted to atomic units. + - Conversion factor : 1 bohr = 0.52917721 A + + Calculation of transformation matrices for spherical GTOs. + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 2 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 -0.28867513 0.00000000 0.50000000 + 2 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.28867513 0.00000000 -0.50000000 + 5 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.57735027 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 3 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.15811388 + 2 0.61237244 0.00000000 -0.15811388 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 -0.38729833 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.15811388 + 5 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.63245553 + 7 -0.20412415 0.00000000 -0.15811388 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 -0.38729833 0.00000000 + 9 0.00000000 0.00000000 0.63245553 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00000000 0.25819889 0.00000000 + + Column 6 Column 7 + 1 0.00000000 0.20412415 + 3 0.50000000 0.00000000 + 4 0.00000000 -0.61237244 + 8 -0.50000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 4 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 0.00000000 0.00000000 0.03659625 + 2 0.28867513 0.00000000 -0.10910895 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 0.07319251 + 5 0.00000000 0.61237244 0.00000000 -0.23145502 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.29277002 + 7 -0.28867513 0.00000000 -0.10910895 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.03659625 + 12 0.00000000 -0.20412415 0.00000000 -0.23145502 0.00000000 + 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.29277002 + 14 0.00000000 0.00000000 0.00000000 0.30860670 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.09759001 + + Column 6 Column 7 Column 8 Column 9 + 1 0.00000000 -0.05455447 0.00000000 0.07216878 + 3 -0.23145502 0.00000000 0.20412415 0.00000000 + 4 0.00000000 0.00000000 0.00000000 -0.43301270 + 6 0.00000000 0.32732684 0.00000000 0.00000000 + 8 -0.23145502 0.00000000 -0.61237244 0.00000000 + 10 0.30860670 0.00000000 0.00000000 0.00000000 + 11 0.00000000 0.05455447 0.00000000 0.07216878 + 13 0.00000000 -0.32732684 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 5 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.11410887 0.00000000 -0.05103104 0.00000000 0.01574852 + 5 0.00000000 0.28867513 0.00000000 -0.16666667 0.00000000 + 7 -0.22821773 0.00000000 -0.03402069 0.00000000 0.03149704 + 9 0.00000000 0.00000000 0.40824829 0.00000000 -0.18898224 + 12 0.00000000 -0.28867513 0.00000000 -0.16666667 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.33333333 0.00000000 + 16 0.02282177 0.00000000 0.01701035 0.00000000 0.01574852 + 18 0.00000000 0.00000000 -0.13608276 0.00000000 -0.18898224 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.12598816 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 0.01574852 0.00000000 -0.01701035 0.00000000 + 3 0.06099375 0.00000000 -0.08333333 0.00000000 0.07216878 + 4 0.00000000 0.03149704 0.00000000 0.03402069 0.00000000 + 6 0.00000000 -0.18898224 0.00000000 0.13608276 0.00000000 + 8 0.12198751 0.00000000 0.00000000 0.00000000 -0.43301270 + 10 -0.16265001 0.00000000 0.16666667 0.00000000 0.00000000 + 11 0.00000000 0.01574852 0.00000000 0.05103104 0.00000000 + 13 0.00000000 -0.18898224 0.00000000 -0.40824829 0.00000000 + 15 0.00000000 0.12598816 0.00000000 0.00000000 0.00000000 + 17 0.06099375 0.00000000 0.08333333 0.00000000 0.07216878 + 19 -0.16265001 0.00000000 -0.16666667 0.00000000 0.00000000 + 21 0.03253000 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 11 + 1 0.02282177 + 4 -0.22821773 + 11 0.11410887 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 6 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.03952847 0.00000000 -0.01946247 0.00000000 0.00888336 + 5 0.00000000 0.11410887 0.00000000 -0.07995027 0.00000000 + 7 -0.13176157 0.00000000 0.00000000 0.00000000 0.01776673 + 9 0.00000000 0.00000000 0.19462474 0.00000000 -0.14213381 + 12 0.00000000 -0.22821773 0.00000000 -0.05330018 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.21320072 0.00000000 + 16 0.03952847 0.00000000 0.01946247 0.00000000 0.00888336 + 18 0.00000000 0.00000000 -0.19462474 0.00000000 -0.14213381 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.14213381 + 23 0.00000000 0.02282177 0.00000000 0.02665009 0.00000000 + 25 0.00000000 0.00000000 0.00000000 -0.07106691 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.00306505 0.00000000 0.00444168 0.00000000 + 3 0.00000000 0.00000000 0.02809166 0.00000000 -0.02665009 + 4 0.00000000 -0.00919515 0.00000000 0.00444168 0.00000000 + 5 0.02809166 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.05517093 0.00000000 -0.07106691 0.00000000 + 8 0.00000000 0.00000000 0.05618332 0.00000000 0.05330018 + 10 0.00000000 0.00000000 -0.11236664 0.00000000 0.07106691 + 11 0.00000000 -0.00919515 0.00000000 -0.00444168 0.00000000 + 12 0.05618332 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.11034185 0.00000000 0.00000000 0.00000000 + 14 -0.11236664 0.00000000 0.00000000 0.00000000 0.00000000 + 15 0.00000000 -0.07356124 0.00000000 0.07106691 0.00000000 + 17 0.00000000 0.00000000 0.02809166 0.00000000 0.07995027 + 19 0.00000000 0.00000000 -0.11236664 0.00000000 -0.21320072 + 21 0.00000000 0.00000000 0.04494666 0.00000000 0.00000000 + 22 0.00000000 -0.00306505 0.00000000 -0.00444168 0.00000000 + 23 0.02809166 0.00000000 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.05517093 0.00000000 0.07106691 0.00000000 + 25 -0.11236664 0.00000000 0.00000000 0.00000000 0.00000000 + 26 0.00000000 -0.07356124 0.00000000 -0.07106691 0.00000000 + 27 0.04494666 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00980816 0.00000000 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 + 1 -0.00486562 0.00000000 0.00658808 + 3 0.00000000 0.02282177 0.00000000 + 4 0.02432809 0.00000000 -0.09882118 + 6 0.04865618 0.00000000 0.00000000 + 8 0.00000000 -0.22821773 0.00000000 + 11 0.02432809 0.00000000 0.09882118 + 13 -0.29193710 0.00000000 0.00000000 + 17 0.00000000 0.11410887 0.00000000 + 22 -0.00486562 0.00000000 -0.00658808 + 24 0.04865618 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 7 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.01232517 0.00000000 -0.00646014 0.00000000 0.00350605 + 5 0.00000000 0.03952847 0.00000000 -0.03100868 0.00000000 + 7 -0.06162583 0.00000000 0.00646014 0.00000000 0.00584342 + 9 0.00000000 0.00000000 0.07752171 0.00000000 -0.07012102 + 12 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.10336228 0.00000000 + 16 0.03697550 0.00000000 0.01162826 0.00000000 0.00116868 + 18 0.00000000 0.00000000 -0.15504342 0.00000000 -0.04674735 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.09349470 + 23 0.00000000 0.03952847 0.00000000 0.03100868 0.00000000 + 25 0.00000000 0.00000000 0.00000000 -0.10336228 0.00000000 + 29 -0.00176074 0.00000000 -0.00129203 0.00000000 -0.00116868 + 31 0.00000000 0.00000000 0.01550434 0.00000000 0.02337367 + 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.03116490 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 2 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 -0.00595065 0.00000000 0.00826384 + 4 0.00000000 0.00000000 0.00000000 -0.00337370 0.00000000 + 5 0.01652768 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.02698959 0.00000000 + 7 0.00000000 -0.00337370 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.01785194 0.00000000 0.00826384 + 9 0.00000000 0.02698959 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.03570388 0.00000000 -0.04407382 + 11 0.00000000 0.00000000 0.00000000 -0.00337370 0.00000000 + 12 0.03305537 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 0.00000000 0.05397919 0.00000000 + 14 -0.08814765 0.00000000 0.00000000 0.00000000 0.00000000 + 15 0.00000000 0.00000000 0.00000000 -0.05397919 0.00000000 + 16 0.00000000 -0.00337370 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.00000000 -0.01785194 0.00000000 -0.00826384 + 18 0.00000000 0.05397919 0.00000000 0.00000000 0.00000000 + 19 0.00000000 0.00000000 0.07140776 0.00000000 0.00000000 + 20 0.00000000 -0.05397919 0.00000000 0.00000000 0.00000000 + 21 0.00000000 0.00000000 -0.02856310 0.00000000 0.02644429 + 22 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 23 0.01652768 0.00000000 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.00000000 0.00000000 0.02698959 0.00000000 + 25 -0.08814765 0.00000000 0.00000000 0.00000000 0.00000000 + 26 0.00000000 0.00000000 0.00000000 -0.05397919 0.00000000 + 27 0.05288859 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 0.00000000 0.01439445 0.00000000 + 29 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 -0.00595065 0.00000000 -0.00826384 + 31 0.00000000 0.02698959 0.00000000 0.00000000 0.00000000 + 32 0.00000000 0.00000000 0.03570388 0.00000000 0.04407382 + 33 0.00000000 -0.05397919 0.00000000 0.00000000 0.00000000 + 34 0.00000000 0.00000000 -0.02856310 0.00000000 -0.02644429 + 35 0.00000000 0.01439445 0.00000000 0.00000000 0.00000000 + 36 0.00000000 0.00000000 0.00272030 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 1 0.00116868 0.00000000 -0.00129203 0.00000000 0.00176074 + 3 0.00000000 -0.00775217 0.00000000 0.00658808 0.00000000 + 4 -0.00116868 0.00000000 0.01162826 0.00000000 -0.03697550 + 6 -0.02337367 0.00000000 0.01550434 0.00000000 0.00000000 + 8 0.00000000 0.03876085 0.00000000 -0.09882118 0.00000000 + 10 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + 11 -0.00584342 0.00000000 0.00646014 0.00000000 0.06162583 + 13 0.04674735 0.00000000 -0.15504342 0.00000000 0.00000000 + 15 0.03116490 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.03876085 0.00000000 0.09882118 0.00000000 + 19 0.00000000 -0.15504342 0.00000000 0.00000000 0.00000000 + 22 -0.00350605 0.00000000 -0.00646014 0.00000000 -0.01232517 + 24 0.07012102 0.00000000 0.07752171 0.00000000 0.00000000 + 26 -0.09349470 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 -0.00775217 0.00000000 -0.00658808 0.00000000 + 32 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + + Cartesian transformation matrices + --------------------------------- + + to spherical harmonics + + + Coefficients for angular quantum number 0 + to GTOs with labels: + 1s + + Column 1 + 1 1.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 1 + to GTOs with labels: + 2px 2py 2pz + + Column 1 Column 2 Column 3 + 1 1.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 2 + to GTOs with labels: + 3d2- 3d1- 3d0 3d1+ 3d2+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 3 -0.28867513 0.00000000 0.00000000 -0.28867513 0.00000000 + 4 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 + 5 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 + + Column 6 + 3 0.57735027 + ==== End of matrix output ==== + + Coefficients for angular quantum number 3 + to GTOs with labels: + 4f3- 4f2- 4f1- 4f0 4f1+ 4f2+ 4f3+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.61237244 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 3 0.00000000 -0.15811388 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.38729833 0.00000000 0.00000000 + 5 -0.15811388 0.00000000 0.00000000 -0.15811388 0.00000000 + 6 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 + 7 0.20412415 0.00000000 0.00000000 -0.61237244 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.20412415 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.15811388 0.00000000 0.63245553 0.00000000 + 4 0.00000000 0.00000000 -0.38729833 0.00000000 0.25819889 + 5 0.63245553 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 4 + to GTOs with labels: + 5g4- 5g3- 5g2- 5g1- 5g0 5g1+ 5g2+ 5g3+ 5g4+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.28867513 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.61237244 + 3 0.00000000 -0.10910895 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.23145502 + 5 0.03659625 0.00000000 0.00000000 0.07319251 0.00000000 + 6 0.00000000 0.00000000 -0.23145502 0.00000000 0.00000000 + 7 -0.05455447 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.20412415 0.00000000 0.00000000 + 9 0.07216878 0.00000000 0.00000000 -0.43301270 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.28867513 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.10910895 0.00000000 0.65465367 0.00000000 + 5 -0.29277002 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 -0.23145502 0.00000000 0.30860670 + 7 0.32732684 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.61237244 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.20412415 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.23145502 0.00000000 0.30860670 0.00000000 + 5 0.03659625 0.00000000 -0.29277002 0.00000000 0.09759001 + 7 0.05455447 0.00000000 -0.32732684 0.00000000 0.00000000 + 9 0.07216878 0.00000000 0.00000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 5 + to GTOs with labels: + 6h5- 6h4- 6h3- 6h2- 6h1- 6h0 6h1+ 6h2+ 6h3+ 6h4+ 6h5+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.11410887 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.28867513 + 3 0.00000000 -0.05103104 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.16666667 + 5 0.00000000 0.01574852 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.06099375 0.00000000 0.00000000 + 7 0.01574852 0.00000000 0.00000000 0.03149704 0.00000000 + 8 0.00000000 0.00000000 -0.08333333 0.00000000 0.00000000 + 9 -0.01701035 0.00000000 0.00000000 0.03402069 0.00000000 + 10 0.00000000 0.00000000 0.07216878 0.00000000 0.00000000 + 11 0.02282177 0.00000000 0.00000000 -0.22821773 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.22821773 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.03402069 0.00000000 0.40824829 0.00000000 + 5 0.00000000 0.03149704 0.00000000 -0.18898224 0.00000000 + 6 0.00000000 0.00000000 0.12198751 0.00000000 -0.16265001 + 7 -0.18898224 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.16666667 + 9 0.13608276 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 -0.43301270 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.28867513 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.16666667 0.00000000 0.33333333 0.00000000 + 7 0.01574852 0.00000000 -0.18898224 0.00000000 0.12598816 + 9 0.05103104 0.00000000 -0.40824829 0.00000000 0.00000000 + 11 0.11410887 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.02282177 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01701035 0.00000000 -0.13608276 0.00000000 0.00000000 + 5 0.01574852 0.00000000 -0.18898224 0.00000000 0.12598816 + 6 0.00000000 0.06099375 0.00000000 -0.16265001 0.00000000 + 8 0.00000000 0.08333333 0.00000000 -0.16666667 0.00000000 + 10 0.00000000 0.07216878 0.00000000 0.00000000 0.00000000 + + Column 21 + 6 0.03253000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 6 + to GTOs with labels: + 7i6- 7i5- 7i4- 7i3- 7i2- 7i1- 7i0 7i1+ 7i2+ 7i3+ 7i4+ 7i5+ 7i6+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.03952847 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.11410887 + 3 0.00000000 -0.01946247 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.07995027 + 5 0.00000000 0.00888336 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.02809166 + 7 -0.00306505 0.00000000 0.00000000 -0.00919515 0.00000000 + 8 0.00000000 0.00000000 0.02809166 0.00000000 0.00000000 + 9 0.00444168 0.00000000 0.00000000 0.00444168 0.00000000 + 10 0.00000000 0.00000000 -0.02665009 0.00000000 0.00000000 + 11 -0.00486562 0.00000000 0.00000000 0.02432809 0.00000000 + 12 0.00000000 0.00000000 0.02282177 0.00000000 0.00000000 + 13 0.00658808 0.00000000 0.00000000 -0.09882118 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 0.19462474 0.00000000 + 5 0.00000000 0.01776673 0.00000000 -0.14213381 0.00000000 + 7 0.05517093 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.05618332 0.00000000 -0.11236664 + 9 -0.07106691 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.05330018 0.00000000 0.07106691 + 11 0.04865618 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 -0.22821773 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.22821773 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.05330018 0.00000000 0.21320072 0.00000000 + 6 0.00000000 0.05618332 0.00000000 -0.11236664 0.00000000 + 7 -0.00919515 0.00000000 0.11034185 0.00000000 -0.07356124 + 9 -0.00444168 0.00000000 0.00000000 0.00000000 0.07106691 + 11 0.02432809 0.00000000 -0.29193710 0.00000000 0.00000000 + 13 0.09882118 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.03952847 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01946247 0.00000000 -0.19462474 0.00000000 0.00000000 + 5 0.00888336 0.00000000 -0.14213381 0.00000000 0.14213381 + 8 0.00000000 0.02809166 0.00000000 -0.11236664 0.00000000 + 10 0.00000000 0.07995027 0.00000000 -0.21320072 0.00000000 + 12 0.00000000 0.11410887 0.00000000 0.00000000 0.00000000 + + Column 21 Column 22 Column 23 Column 24 Column 25 + 2 0.00000000 0.00000000 0.02282177 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.02665009 0.00000000 -0.07106691 + 6 0.00000000 0.00000000 0.02809166 0.00000000 -0.11236664 + 7 0.00000000 -0.00306505 0.00000000 0.05517093 0.00000000 + 8 0.04494666 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 -0.00444168 0.00000000 0.07106691 0.00000000 + 11 0.00000000 -0.00486562 0.00000000 0.04865618 0.00000000 + 13 0.00000000 -0.00658808 0.00000000 0.00000000 0.00000000 + + Column 26 Column 27 Column 28 + 6 0.00000000 0.04494666 0.00000000 + 7 -0.07356124 0.00000000 0.00980816 + 9 -0.07106691 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 7 + to GTOs with labels: + 8k7- 8k6- 8k5- 8k4- 8k3- 8k2- 8k1- 8k0 8k1+ 8k2+ 8k3+ 8k4+ 8k5+ 8k6+ 8k7+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.01232517 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.03952847 + 3 0.00000000 -0.00646014 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03100868 + 5 0.00000000 0.00350605 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01652768 + 7 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.00595065 0.00000000 0.00000000 + 9 -0.00112457 0.00000000 0.00000000 -0.00337370 0.00000000 + 10 0.00000000 0.00000000 0.00826384 0.00000000 0.00000000 + 11 0.00116868 0.00000000 0.00000000 -0.00116868 0.00000000 + 12 0.00000000 0.00000000 -0.00775217 0.00000000 0.00000000 + 13 -0.00129203 0.00000000 0.00000000 0.01162826 0.00000000 + 14 0.00000000 0.00000000 0.00658808 0.00000000 0.00000000 + 15 0.00176074 0.00000000 0.00000000 -0.03697550 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.06162583 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00646014 0.00000000 0.07752171 0.00000000 + 5 0.00000000 0.00584342 0.00000000 -0.07012102 0.00000000 + 7 0.00000000 -0.00337370 0.00000000 0.02698959 0.00000000 + 8 0.00000000 0.00000000 -0.01785194 0.00000000 0.03570388 + 9 0.02698959 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00826384 0.00000000 -0.04407382 + 11 -0.02337367 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.03876085 0.00000000 0.02584057 + 13 0.01550434 0.00000000 0.00000000 0.00000000 0.00000000 + 14 0.00000000 0.00000000 -0.09882118 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.10336228 0.00000000 + 6 0.00000000 0.03305537 0.00000000 -0.08814765 0.00000000 + 9 -0.00337370 0.00000000 0.05397919 0.00000000 -0.05397919 + 11 -0.00584342 0.00000000 0.04674735 0.00000000 0.03116490 + 13 0.00646014 0.00000000 -0.15504342 0.00000000 0.00000000 + 15 0.06162583 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.03697550 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01162826 0.00000000 -0.15504342 0.00000000 0.00000000 + 5 0.00116868 0.00000000 -0.04674735 0.00000000 0.09349470 + 7 -0.00337370 0.00000000 0.05397919 0.00000000 -0.05397919 + 8 0.00000000 -0.01785194 0.00000000 0.07140776 0.00000000 + 10 0.00000000 -0.00826384 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.03876085 0.00000000 -0.15504342 0.00000000 + 14 0.00000000 0.09882118 0.00000000 0.00000000 0.00000000 + + Column 21 Column 22 Column 23 Column 24 Column 25 + 2 0.00000000 0.00000000 0.03952847 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.03100868 0.00000000 -0.10336228 + 6 0.00000000 0.00000000 0.01652768 0.00000000 -0.08814765 + 8 -0.02856310 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 -0.00112457 0.00000000 0.02698959 0.00000000 + 10 0.02644429 0.00000000 0.00000000 0.00000000 0.00000000 + 11 0.00000000 -0.00350605 0.00000000 0.07012102 0.00000000 + 13 0.00000000 -0.00646014 0.00000000 0.07752171 0.00000000 + 15 0.00000000 -0.01232517 0.00000000 0.00000000 0.00000000 + + Column 26 Column 27 Column 28 Column 29 Column 30 + 1 0.00000000 0.00000000 0.00000000 -0.00176074 0.00000000 + 3 0.00000000 0.00000000 0.00000000 -0.00129203 0.00000000 + 5 0.00000000 0.00000000 0.00000000 -0.00116868 0.00000000 + 6 0.00000000 0.05288859 0.00000000 0.00000000 0.00000000 + 7 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00595065 + 9 -0.05397919 0.00000000 0.01439445 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00000000 0.00000000 -0.00826384 + 11 -0.09349470 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00775217 + 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00658808 + + Column 31 Column 32 Column 33 Column 34 Column 35 + 3 0.01550434 0.00000000 0.00000000 0.00000000 0.00000000 + 5 0.02337367 0.00000000 -0.03116490 0.00000000 0.00000000 + 7 0.02698959 0.00000000 -0.05397919 0.00000000 0.01439445 + 8 0.00000000 0.03570388 0.00000000 -0.02856310 0.00000000 + 10 0.00000000 0.04407382 0.00000000 -0.02644429 0.00000000 + 12 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + + Column 36 + 8 0.00272030 + ==== End of matrix output ==== + + Atomic type no. 1 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 1 + Symmetry independent centers: + C 0.027792000000000 0.024268000000000 -0.042053000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 6.0000000000000000 6.0000000000000000 6 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 6 2 1 + IPRINT= 5 + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 3 1 2 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + BASLIB: Q, QEFF, INTQ 6.0000000000000000 6.0000000000000000 6 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + + Atomic type no. 2 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 3 + Symmetry independent centers: + H 0.464553000000000 -0.923210000000000 -0.237637000000000 + H 0.464653000000000 0.667602000000000 0.680443000000000 + H -0.915877000000000 0.267248000000000 -0.462975000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 1.0000000000000000 1.0000000000000000 1 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 3 1 1 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 0 Blocks: 1 + BASLIB: Q, QEFF, INTQ 1.0000000000000000 1.0000000000000000 1 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 0 Blocks: 1 + + Atomic type no. 3 + -------------------- + Nuclear charge: 17.00000 + Number of symmetry independent centers: 2 + Symmetry independent centers: + Cl 1.178751000000000 1.029248000000000 -1.783568000000000 + Cl -1.188671000000000 -1.037911000000000 1.798579000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 17.000000000000000 17.000000000000000 17 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 17 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 9 3 1 + IPRINT= 5 + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 6 2 2 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + BASLIB: Q, QEFF, INTQ 17.000000000000000 17.000000000000000 17 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 17 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 2 Blocks: 1 1 1 + + + SYMGRP: Point group information + ------------------------------- + +@ Point group: C1 + C 0.05252 0.04586 -0.07947 6.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H 0.87788 -1.74461 -0.44907 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H 0.87807 1.26158 1.28585 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H -1.73076 0.50503 -0.87490 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + Cl 2.22752 1.94500 -3.37046 17.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + Cl -2.24626 -1.96137 3.39882 17.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + + + Isotopic Masses + --------------- + + C 12.000000 + H 1.007825 + H 1.007825 + H 1.007825 + Cl 34.968853 + Cl 34.968853 + + Total mass: 84.961181 amu + Natural abundance: 56.754 % + + Center-of-mass coordinates (a.u.): 0.000001 0.000000 -0.000001 + + + Atoms and basis sets + -------------------- + + Number of atom types : 3 + Total number of atoms: 6 + + Basis set used is "STO-3G" from the basis set library. + + label atoms charge prim cont basis + ---------------------------------------------------------------------- + C 1 6.0000 15 5 [6s3p|2s1p] + H 3 1.0000 3 1 [3s|1s] + Cl 2 17.0000 27 9 [9s6p|3s2p] + ---------------------------------------------------------------------- + total: 6 43.0000 78 26 + ---------------------------------------------------------------------- + Spherical harmonic basis used. + + Threshold for neglecting AO integrals: 1.00D-12 + + + Cartesian Coordinates (a.u.) + ---------------------------- + + Total number of coordinates: 18 + C : 1 x 0.0525192685 2 y 0.0458598736 3 z -0.0794686527 + H : 4 x 0.8778779405 5 y -1.7446140559 6 z -0.4490688472 + H : 7 x 0.8780669132 8 y 1.2615849405 9 z 1.2858509137 + H : 10 x -1.7307566942 11 y 0.5050255275 12 z -0.8748959527 + Cl : 13 x 2.2275165596 14 y 1.9449968347 15 z -3.3704550453 + Cl : 16 x -2.2462626427 17 y -1.9613675321 18 z 3.3988217242 + + + Interatomic separations (in Angstrom): + -------------------------------------- + + C H H H Cl Cl + ------ ------ ------ ------ ------ ------ + C : 0.000000 + H : 1.061474 0.000000 + H : 1.061474 1.836724 0.000000 + H : 1.061473 1.836724 1.836723 0.000000 + Cl : 2.316801 2.590767 2.590767 2.590768 0.000000 + Cl : 2.448659 2.625354 2.625354 2.625354 4.765460 0.000000 + + + Max interatomic separation is 4.7655 Angstrom ( 9.0054 Bohr) + between atoms 6 and 5, "Cl " and "Cl ". + + Min HX interatomic separation is 1.0615 Angstrom ( 2.0059 Bohr) + + Min YX interatomic separation is 2.3168 Angstrom ( 4.3781 Bohr) + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: H C 1.061474 + bond distance: H C 1.061474 + bond distance: H C 1.061473 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: H C H 119.806 + bond angle: H C H 119.806 + bond angle: H C H 119.806 + + + + + Moments of inertia (u*A**2) : + 301.223026 -85.209255 147.657765 + -85.209255 324.407198 128.930152 + 147.657765 128.930152 175.388249 + + + Principal moments of inertia (u*A**2) and principal axes + -------------------------------------------------------- + + IA 3.399951 -0.496788 -0.433780 0.751690 + IB 398.809260 -0.510896 0.846323 0.150742 + IC 398.809262 0.701561 0.309148 0.642059 + + + Rotational constants + -------------------- + + A B C + + 148643.0197 1267.2198 1267.2198 MHz + 4.958197 0.042270 0.042270 cm-1 + + +@ Nuclear repulsion energy : 107.967250983066 Hartree + + + Orbital exponents and contraction coefficients + ---------------------------------------------- + + + C 1s 1 71.616837 0.1543 0.0000 + seg. cont. 2 13.045096 0.5353 0.0000 + 3 3.530512 0.4446 0.0000 + 4 2.941249 0.0000 -0.1000 + 5 0.683483 0.0000 0.3995 + 6 0.222290 0.0000 0.7001 + + C 2px 7 2.941249 0.1559 + seg. cont. 8 0.683483 0.6077 + 9 0.222290 0.3920 + + C 2py 10 2.941249 0.1559 + seg. cont. 11 0.683483 0.6077 + 12 0.222290 0.3920 + + C 2pz 13 2.941249 0.1559 + seg. cont. 14 0.683483 0.6077 + 15 0.222290 0.3920 + + H 1s 16 3.425251 0.1543 + seg. cont. 17 0.623914 0.5353 + 18 0.168855 0.4446 + + H 1s 19 3.425251 0.1543 + seg. cont. 20 0.623914 0.5353 + 21 0.168855 0.4446 + + H 1s 22 3.425251 0.1543 + seg. cont. 23 0.623914 0.5353 + 24 0.168855 0.4446 + + Cl 1s 25 601.345500 0.1543 0.0000 0.0000 + seg. cont. 26 109.535800 0.5353 0.0000 0.0000 + 27 29.644810 0.4446 0.0000 0.0000 + 28 38.960430 0.0000 -0.1000 0.0000 + 29 9.053550 0.0000 0.3995 0.0000 + 30 2.944501 0.0000 0.7001 0.0000 + 31 2.129386 0.0000 0.0000 -0.2196 + 32 0.594093 0.0000 0.0000 0.2256 + 33 0.232524 0.0000 0.0000 0.9004 + + Cl 2px 34 38.960430 0.1559 0.0000 + seg. cont. 35 9.053550 0.6077 0.0000 + 36 2.944501 0.3920 0.0000 + 37 2.129386 0.0000 0.0106 + 38 0.594093 0.0000 0.5952 + 39 0.232524 0.0000 0.4620 + + Cl 2py 40 38.960430 0.1559 0.0000 + seg. cont. 41 9.053550 0.6077 0.0000 + 42 2.944501 0.3920 0.0000 + 43 2.129386 0.0000 0.0106 + 44 0.594093 0.0000 0.5952 + 45 0.232524 0.0000 0.4620 + + Cl 2pz 46 38.960430 0.1559 0.0000 + seg. cont. 47 9.053550 0.6077 0.0000 + 48 2.944501 0.3920 0.0000 + 49 2.129386 0.0000 0.0106 + 50 0.594093 0.0000 0.5952 + 51 0.232524 0.0000 0.4620 + + Cl 1s 52 601.345500 0.1543 0.0000 0.0000 + seg. cont. 53 109.535800 0.5353 0.0000 0.0000 + 54 29.644810 0.4446 0.0000 0.0000 + 55 38.960430 0.0000 -0.1000 0.0000 + 56 9.053550 0.0000 0.3995 0.0000 + 57 2.944501 0.0000 0.7001 0.0000 + 58 2.129386 0.0000 0.0000 -0.2196 + 59 0.594093 0.0000 0.0000 0.2256 + 60 0.232524 0.0000 0.0000 0.9004 + + Cl 2px 61 38.960430 0.1559 0.0000 + seg. cont. 62 9.053550 0.6077 0.0000 + 63 2.944501 0.3920 0.0000 + 64 2.129386 0.0000 0.0106 + 65 0.594093 0.0000 0.5952 + 66 0.232524 0.0000 0.4620 + + Cl 2py 67 38.960430 0.1559 0.0000 + seg. cont. 68 9.053550 0.6077 0.0000 + 69 2.944501 0.3920 0.0000 + 70 2.129386 0.0000 0.0106 + 71 0.594093 0.0000 0.5952 + 72 0.232524 0.0000 0.4620 + + Cl 2pz 73 38.960430 0.1559 0.0000 + seg. cont. 74 9.053550 0.6077 0.0000 + 75 2.944501 0.3920 0.0000 + 76 2.129386 0.0000 0.0106 + 77 0.594093 0.0000 0.5952 + 78 0.232524 0.0000 0.4620 + + + Contracted Orbitals + ------------------- + + 1 C 1s 1 2 3 + 2 C 1s 4 5 6 + 3 C 2px 7 8 9 + 4 C 2py 10 11 12 + 5 C 2pz 13 14 15 + 6 H 1s 16 17 18 + 7 H 1s 19 20 21 + 8 H 1s 22 23 24 + 9 Cl 1s 25 26 27 + 10 Cl 1s 28 29 30 + 11 Cl 1s 31 32 33 + 12 Cl 2px 34 35 36 + 13 Cl 2py 40 41 42 + 14 Cl 2pz 46 47 48 + 15 Cl 2px 37 38 39 + 16 Cl 2py 43 44 45 + 17 Cl 2pz 49 50 51 + 18 Cl 1s 52 53 54 + 19 Cl 1s 55 56 57 + 20 Cl 1s 58 59 60 + 21 Cl 2px 61 62 63 + 22 Cl 2py 67 68 69 + 23 Cl 2pz 73 74 75 + 24 Cl 2px 64 65 66 + 25 Cl 2py 70 71 72 + 26 Cl 2pz 76 77 78 + + + + + Orbital exponents and normalized contraction coefficients + --------------------------------------------------------- + + + C 1s 1 71.616837 2.7078 0.0000 + seg. cont. 2 13.045096 2.6189 0.0000 + 3 3.530512 0.8162 0.0000 + 4 2.941249 0.0000 -0.1600 + 5 0.683483 0.0000 0.2140 + 6 0.222290 0.0000 0.1615 + + C 2px 7 2.941249 0.8560 + seg. cont. 8 0.683483 0.5383 + 9 0.222290 0.0853 + + C 2py 10 2.941249 0.8560 + seg. cont. 11 0.683483 0.5383 + 12 0.222290 0.0853 + + C 2pz 13 2.941249 0.8560 + seg. cont. 14 0.683483 0.5383 + 15 0.222290 0.0853 + + H 1s 16 3.425251 0.2769 + seg. cont. 17 0.623914 0.2678 + 18 0.168855 0.0835 + + H 1s 19 3.425251 0.2769 + seg. cont. 20 0.623914 0.2678 + 21 0.168855 0.0835 + + H 1s 22 3.425251 0.2769 + seg. cont. 23 0.623914 0.2678 + 24 0.168855 0.0835 + + Cl 1s 25 601.345500 13.3567 0.0000 0.0000 + seg. cont. 26 109.535800 12.9180 0.0000 0.0000 + 27 29.644810 4.0260 0.0000 0.0000 + 28 38.960430 0.0000 -1.1111 0.0000 + 29 9.053550 0.0000 1.4861 0.0000 + 30 2.944501 0.0000 1.1216 0.0000 + 31 2.129386 0.0000 0.0000 -0.2759 + 32 0.594093 0.0000 0.0000 0.1088 + 33 0.232524 0.0000 0.0000 0.2149 + + Cl 2px 34 38.960430 21.6327 0.0000 + seg. cont. 35 9.053550 13.6032 0.0000 + 36 2.944501 2.1550 0.0000 + 37 2.129386 0.0000 0.0388 + 38 0.594093 0.0000 0.4425 + 39 0.232524 0.0000 0.1063 + + Cl 2py 40 38.960430 21.6327 0.0000 + seg. cont. 41 9.053550 13.6032 0.0000 + 42 2.944501 2.1550 0.0000 + 43 2.129386 0.0000 0.0388 + 44 0.594093 0.0000 0.4425 + 45 0.232524 0.0000 0.1063 + + Cl 2pz 46 38.960430 21.6327 0.0000 + seg. cont. 47 9.053550 13.6032 0.0000 + 48 2.944501 2.1550 0.0000 + 49 2.129386 0.0000 0.0388 + 50 0.594093 0.0000 0.4425 + 51 0.232524 0.0000 0.1063 + + Cl 1s 52 601.345500 13.3567 0.0000 0.0000 + seg. cont. 53 109.535800 12.9180 0.0000 0.0000 + 54 29.644810 4.0260 0.0000 0.0000 + 55 38.960430 0.0000 -1.1111 0.0000 + 56 9.053550 0.0000 1.4861 0.0000 + 57 2.944501 0.0000 1.1216 0.0000 + 58 2.129386 0.0000 0.0000 -0.2759 + 59 0.594093 0.0000 0.0000 0.1088 + 60 0.232524 0.0000 0.0000 0.2149 + + Cl 2px 61 38.960430 21.6327 0.0000 + seg. cont. 62 9.053550 13.6032 0.0000 + 63 2.944501 2.1550 0.0000 + 64 2.129386 0.0000 0.0388 + 65 0.594093 0.0000 0.4425 + 66 0.232524 0.0000 0.1063 + + Cl 2py 67 38.960430 21.6327 0.0000 + seg. cont. 68 9.053550 13.6032 0.0000 + 69 2.944501 2.1550 0.0000 + 70 2.129386 0.0000 0.0388 + 71 0.594093 0.0000 0.4425 + 72 0.232524 0.0000 0.1063 + + Cl 2pz 73 38.960430 21.6327 0.0000 + seg. cont. 74 9.053550 13.6032 0.0000 + 75 2.944501 2.1550 0.0000 + 76 2.129386 0.0000 0.0388 + 77 0.594093 0.0000 0.4425 + 78 0.232524 0.0000 0.1063 + + + Copy of .mol input + ------------------ + + +-------------------------------------------------------------------------------- +BASIS +STO-3G +--- +--- +ATOMTYPES=3 ANGSTROM CHARGE=0 NOSYMMETRY +Charge=6.0 Atoms=1 + C 0.0277920000 0.0242680000 -0.0420530000 +Charge=1.0 Atoms=3 + H 0.4645530000 -0.9232100000 -0.2376370000 + H 0.4646530000 0.6676020000 0.6804430000 + H -0.9158770000 0.2672480000 -0.4629750000 +Charge=17.0 Atoms=2 +Cl 1.1787510000 1.0292480000 -1.7835680000 +Cl -1.1886710000 -1.0379110000 1.7985790000 +-------------------------------------------------------------------------------- + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + *************************************************************************************** + ****************** Output from **INTEGRALS input processing (HERMIT) ****************** + *************************************************************************************** + + + - Using defaults, no **INTEGRALS input found + + Default print level: 1 + + Calculation of one- and two-electron Hamiltonian integrals. + + Center of mass (bohr): 0.000001029318 0.000000264893 -0.000001009131 + 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 0.02162036 0.05495346 0.18330502 + y 0.01885380 0.04792157 0.15984915 + z -0.03269226 -0.08309544 -0.27717654 + + + + Threshold for neglecting two-electron integrals: 1.00D-12 + HERMIT - Number of two-electron integrals written: 45308 ( 73.3% ) + HERMIT - Megabytes written: 0.522 + + Total CPU time used in HERMIT: 0.05 seconds + Total wall time used in HERMIT: 0.05 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: 36 + + 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 + -104.883918 -104.883913 -11.349073 -10.608151 -10.607758 + -8.072323 -8.072228 -8.072207 -8.072207 -8.072204 + -8.072204 -1.438570 -1.119937 -1.001890 -0.715847 + -0.715846 -0.577834 -0.505054 -0.505054 -0.475867 + -0.475867 -0.451286 -0.280946 -0.132915 -0.107763 + -0.107763 -0.055548 -0.055548 -0.055496 -0.055496 + -0.055417 -0.055417 -0.054535 -0.054535 -0.053708 + -0.052433 + +HUCDRV: reduced number of huckel orbitals in sym 1 from 36 to 26 + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + + Date and time (Linux) : Thu Jun 19 22:33:13 2025 + Host name : osmium + + Title lines from ".mol" input file: + --- + --- + + Print level on unit LUPRI = 2 is 0 + Print level on unit LUW4 = 2 is 5 + +@ Restricted, one open shell Hartree-Fock calculation. + + Initial molecular orbitals are obtained according to + ".MOSTART EWMO " input option + + Wave function specification + ============================ +@ Wave function type --- HF --- +@ Number of closed shell electrons 42 +@ Number of electrons in active shells 1 +@ Total charge of the molecule 0 + +@ Spin multiplicity and 2 M_S 2 1 +@ Total number of symmetries 1 (point group: C1 ) +@ Reference state symmetry 1 (irrep name : A ) + + Orbital specifications + ====================== +@ Abelian symmetry species All | 1 +@ | A + --- | --- +@ Occupied SCF orbitals 21 | 21 +@ Open shell SCF orbitals 1 | 1 +@ Secondary orbitals 4 | 4 +@ Total number of orbitals 26 | 26 +@ Number of basis functions 26 | 26 + + Optimization information + ======================== +@ Number of configurations 1 +@ Number of orbital rotations 109 + ------------------------------------------ +@ Total number of variables 110 + + 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 + + + *********************************************** + ***** DIIS acceleration of SCF iterations ***** + *********************************************** + + C1-DIIS algorithm; max error vectors = 8 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- +@ 1 -948.043260602 1.06244D+00 -9.48D+02 1 + Virial theorem: -V/T = 2.017301 +@ MULPOP C 0.73; H -0.08; H -0.08; H -0.08; Cl -0.24; Cl -0.26; + 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 + and singly occupied orbital energies shifted by -1.00D-01 + ----------------------------------------------------------------------------- +@ 2 -948.140196920 1.81227D-01 -9.69D-02 2 + Virial theorem: -V/T = 2.017152 +@ MULPOP C -0.19; H 0.15; H 0.15; H 0.15; Cl -0.17; Cl -0.10; + 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 + and singly occupied orbital energies shifted by -2.50D-02 + ----------------------------------------------------------------------------- +@ 3 -948.150181349 8.23633D-02 -9.98D-03 3 + Virial theorem: -V/T = 2.017109 +@ MULPOP C -0.06; H 0.14; H 0.14; H 0.14; Cl -0.25; Cl -0.11; + 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 + and singly occupied orbital energies shifted by -1.25D-02 + ----------------------------------------------------------------------------- +@ 4 -948.158225852 5.83722D-02 -8.04D-03 4 + Virial theorem: -V/T = 2.017054 +@ MULPOP C -0.08; H 0.15; H 0.15; H 0.15; Cl -0.31; Cl -0.06; + 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 + and singly occupied orbital energies shifted by -1.25D-02 + ----------------------------------------------------------------------------- +@ 5 -948.162283183 2.44114D-02 -4.06D-03 5 + Virial theorem: -V/T = 2.017031 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.34; Cl -0.02; + 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 + and singly occupied orbital energies shifted by -6.25D-03 + ----------------------------------------------------------------------------- +@ 6 -948.161704677 2.37685D-02 5.79D-04 6 + Virial theorem: -V/T = 2.017053 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.31; Cl -0.05; + 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 + and singly occupied orbital energies shifted by -6.25D-03 + ----------------------------------------------------------------------------- +@ 7 -948.162370399 6.22549D-03 -6.66D-04 7 + Virial theorem: -V/T = 2.017049 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.03; + ----------------------------------------------------------------------------- +@ 8 -948.162414636 1.16199D-03 -4.42D-05 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 9 -948.162416251 1.26474D-04 -1.61D-06 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 10 -948.162416263 5.04141D-05 -1.17D-08 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 11 -948.162416266 3.22471D-06 -3.08D-09 8 + +@ *** DIIS converged in 11 iterations ! +@ Converged SCF energy, gradient: -948.162416265940 3.22D-06 + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Orbital energy analysis for an open-shell system. + Orbital energies are not uniquely defined for open-shell systems + here is used block diagonalization of the FD=FC+FV Fock matrix. + NOTE that Koopmans' theorem is not fulfilled for this case. + + Number of electrons : 42 + Orbital occupations : 21 + + Sym Hartree-Fock orbital energies + +1 A -103.75658520 -103.58737381 -11.17494535 -10.43924839 -10.28144048 + -7.88376139 -7.87764124 -7.87764124 -7.72477728 -7.72052911 + -7.72052911 -1.02907048 -0.97464483 -0.88684537 -0.64712508 + -0.64712483 -0.45074519 -0.45074519 -0.36896697 -0.34370051 + -0.34370051 -0.23988221 0.15902029 0.58866019 0.68361362 + 0.68361435 + + E(LUMO) : 0.15902029 au (symmetry 1) + - E(HOMO) : -0.34370051 au (symmetry 1) + ------------------------------------------ + gap : 0.50272080 au + +and E(SOMO) : -0.23988221 au (symmetry 1) + + NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS + + Largest off-diagonal Fock matrix element is 3.04D-02 + + --- Writing SIRIFC interface file + +Calculating AOSUPINT + (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-12 ) + + CPU and wall time for SCF : 0.781 0.055 + + + .-----------------------------------. + | --- Final results from SIRIUS --- | + `-----------------------------------' + + +@ Spin multiplicity: 2 +@ Spatial symmetry: 1 ( irrep A in C1 ) +@ Total charge of molecule: 0 + +@ Final HF energy: -948.162416265940 +@ Nuclear repulsion: 107.967250983066 +@ Electronic energy: -1056.129667249006 + +@ Final gradient norm: 0.000003224713 + + + Date and time (Linux) : Thu Jun 19 22:33:13 2025 + Host name : osmium + +File label for MO orbitals: 19Jun25 FOCKDIIS + + (Only coefficients > 0.0100 are printed.) + + Molecular orbitals for symmetry species 1 (A ) + ------------------------------------------------ + + Orbital 1 2 3 4 5 6 7 + 1 C :1s 0.0000 0.0000 0.9925 0.0008 -0.0009 -0.0008 -0.0000 + 2 C :1s -0.0001 -0.0001 0.0346 -0.0015 0.0023 0.0028 0.0000 + 9 Cl :1s 0.0000 -0.9945 0.0001 0.0001 0.3772 0.0000 0.0000 + 10 Cl :1s 0.0000 -0.0157 -0.0002 -0.0002 -1.0539 -0.0000 0.0000 + 11 Cl :1s -0.0000 0.0016 -0.0015 -0.0001 -0.0415 0.0002 -0.0000 + 18 Cl :1s -0.9945 -0.0000 0.0001 -0.3773 0.0001 -0.0004 -0.0000 + 19 Cl :1s -0.0157 0.0000 -0.0002 1.0541 -0.0002 0.0013 0.0000 + 20 Cl :1s 0.0016 -0.0000 -0.0011 0.0407 0.0001 -0.0007 -0.0000 + 21 Cl :2px -0.0000 0.0000 0.0001 0.0004 -0.0000 -0.4915 0.3586 + 22 Cl :2py -0.0000 0.0000 0.0001 0.0004 -0.0000 -0.4292 -0.8821 + 23 Cl :2pz 0.0000 -0.0000 -0.0001 -0.0007 0.0000 0.7437 -0.2720 + 24 Cl :2px 0.0000 -0.0000 -0.0007 0.0004 0.0001 -0.0210 0.0141 + 25 Cl :2py 0.0000 -0.0000 -0.0006 0.0003 0.0001 -0.0183 -0.0346 + 26 Cl :2pz -0.0000 0.0000 0.0011 -0.0005 -0.0001 0.0317 -0.0107 + + Orbital 8 9 10 11 12 13 14 + 1 C :1s -0.0000 -0.0009 0.0000 0.0000 0.1346 -0.1464 -0.1110 + 2 C :1s 0.0000 0.0039 -0.0000 -0.0000 -0.3937 0.4348 0.3327 + 3 C :2px -0.0003 0.0023 0.0001 0.0006 0.0137 0.0138 -0.0376 + 4 C :2py -0.0000 0.0020 -0.0006 -0.0000 0.0120 0.0120 -0.0328 + 5 C :2pz -0.0002 -0.0035 -0.0003 0.0004 -0.0208 -0.0208 0.0569 + 6 H :1s -0.0001 0.0002 0.0006 0.0002 -0.1145 0.1267 0.1098 + 7 H :1s -0.0006 0.0002 -0.0004 0.0004 -0.1145 0.1267 0.1098 + 8 H :1s 0.0006 0.0002 -0.0001 -0.0006 -0.1145 0.1267 0.1098 + 9 Cl :1s 0.0000 -0.0023 0.0000 0.0000 -0.0153 0.0388 -0.0775 + 10 Cl :1s 0.0000 0.0064 -0.0000 -0.0000 0.0508 -0.1279 0.2542 + 11 Cl :1s -0.0000 -0.0012 0.0000 0.0000 -0.1683 0.4366 -0.9028 + 12 Cl :2px 0.0000 0.4915 -0.1976 -0.8362 -0.0049 0.0089 0.0002 + 13 Cl :2py 0.0000 0.4292 0.8911 0.0421 -0.0043 0.0077 0.0001 + 14 Cl :2pz 0.0000 -0.7437 0.3836 -0.5284 0.0074 -0.0134 -0.0002 + 15 Cl :2px 0.0000 0.0209 -0.0079 -0.0334 0.0143 -0.0275 0.0011 + 16 Cl :2py 0.0000 0.0183 0.0355 0.0017 0.0125 -0.0240 0.0010 + 17 Cl :2pz 0.0000 -0.0317 0.0153 -0.0211 -0.0216 0.0416 -0.0017 + 18 Cl :1s -0.0000 0.0000 0.0000 0.0000 -0.0665 -0.0560 -0.0164 + 19 Cl :1s 0.0000 -0.0000 -0.0000 -0.0000 0.2188 0.1836 0.0534 + 20 Cl :1s -0.0000 0.0002 0.0000 0.0000 -0.7632 -0.6565 -0.1981 + 21 Cl :2px 0.7810 -0.0002 0.0000 0.0001 0.0047 -0.0010 -0.0037 + 22 Cl :2py 0.1344 -0.0001 -0.0001 -0.0000 0.0041 -0.0009 -0.0032 + 23 Cl :2pz 0.5937 0.0002 -0.0000 0.0000 -0.0072 0.0015 0.0056 + 24 Cl :2px 0.0307 0.0001 -0.0000 -0.0000 -0.0140 0.0009 0.0103 + 25 Cl :2py 0.0053 0.0001 0.0000 0.0000 -0.0122 0.0008 0.0090 + 26 Cl :2pz 0.0233 -0.0002 0.0000 -0.0000 0.0212 -0.0014 -0.0156 + + Orbital 15 16 17 18 19 20 21 + 3 C :2px 0.5079 -0.0246 0.0581 -0.0106 0.2463 0.0481 -0.0108 + 4 C :2py -0.1208 0.5139 -0.0272 -0.0550 0.2150 -0.0245 -0.0449 + 5 C :2pz 0.2659 0.2803 0.0227 -0.0387 -0.3726 0.0176 -0.0331 + 6 H :1s 0.2068 -0.4019 0.0307 0.0362 -0.0460 0.0322 0.0350 + 7 H :1s 0.2447 0.3801 0.0160 -0.0447 -0.0460 0.0142 -0.0454 + 8 H :1s -0.4515 0.0219 -0.0467 0.0085 -0.0460 -0.0465 0.0104 + 9 Cl :1s -0.0000 0.0000 0.0000 0.0000 -0.0103 -0.0000 0.0000 + 10 Cl :1s 0.0000 -0.0000 -0.0000 -0.0000 0.0330 0.0000 -0.0000 + 11 Cl :1s -0.0000 0.0000 0.0000 0.0000 -0.1365 -0.0000 0.0000 + 12 Cl :2px -0.0145 0.0007 -0.0062 0.0011 0.1064 0.2345 -0.0525 + 13 Cl :2py 0.0035 -0.0147 0.0029 0.0059 0.0929 -0.1195 -0.2190 + 14 Cl :2pz -0.0076 -0.0080 -0.0024 0.0042 -0.1610 0.0860 -0.1611 + 15 Cl :2px 0.0500 -0.0024 0.0227 -0.0041 -0.3860 -0.8692 0.1947 + 16 Cl :2py -0.0119 0.0506 -0.0106 -0.0214 -0.3370 0.4430 0.8118 + 17 Cl :2pz 0.0262 0.0276 0.0089 -0.0151 0.5841 -0.3188 0.5971 + 19 Cl :1s 0.0000 -0.0000 0.0000 0.0000 -0.0201 0.0000 -0.0000 + 20 Cl :1s -0.0000 0.0000 -0.0000 -0.0000 0.0862 -0.0000 0.0000 + 21 Cl :2px -0.0197 0.0010 0.2355 -0.0430 0.0266 0.0053 -0.0012 + 22 Cl :2py 0.0047 -0.0199 -0.1103 -0.2227 0.0232 -0.0027 -0.0049 + 23 Cl :2pz -0.0103 -0.0109 0.0920 -0.1569 -0.0402 0.0019 -0.0036 + 24 Cl :2px 0.0702 -0.0034 -0.8747 0.1597 -0.0927 -0.0198 0.0044 + 25 Cl :2py -0.0167 0.0711 0.4096 0.8273 -0.0809 0.0101 0.0185 + 26 Cl :2pz 0.0368 0.0388 -0.3417 0.5829 0.1403 -0.0073 0.0136 + + Orbital 22 23 24 25 26 + 1 C :1s -0.0266 0.0222 -0.2285 -0.0000 0.0000 + 2 C :1s 0.0767 -0.0733 1.4818 0.0000 -0.0000 + 3 C :2px -0.0193 -0.4497 -0.0299 -0.1096 0.9926 + 4 C :2py -0.0169 -0.3927 -0.0261 1.0220 -0.1746 + 5 C :2pz 0.0292 0.6805 0.0453 0.5173 0.5553 + 6 H :1s 0.0563 -0.0283 -0.7666 0.9662 -0.4240 + 7 H :1s 0.0563 -0.0283 -0.7666 -0.8503 -0.6247 + 8 H :1s 0.0563 -0.0283 -0.7666 -0.1159 1.0488 + 9 Cl :1s -0.0011 0.0113 -0.0015 -0.0000 0.0000 + 10 Cl :1s 0.0036 -0.0353 0.0051 0.0000 -0.0000 + 11 Cl :1s -0.0143 0.1637 -0.0177 -0.0000 0.0000 + 12 Cl :2px -0.0366 0.0834 -0.0097 -0.0000 0.0003 + 13 Cl :2py -0.0320 0.0728 -0.0084 0.0003 -0.0001 + 14 Cl :2pz 0.0554 -0.1262 0.0146 0.0002 0.0002 + 15 Cl :2px 0.1355 -0.3207 0.0378 0.0001 -0.0009 + 16 Cl :2py 0.1183 -0.2801 0.0330 -0.0009 0.0002 + 17 Cl :2pz -0.2050 0.4853 -0.0571 -0.0005 -0.0005 + 19 Cl :1s -0.0008 0.0207 0.0022 0.0000 -0.0000 + 20 Cl :1s -0.0008 -0.0965 -0.0036 -0.0000 0.0000 + 21 Cl :2px 0.1347 0.0275 0.0045 0.0003 -0.0024 + 22 Cl :2py 0.1176 0.0240 0.0039 -0.0025 0.0004 + 23 Cl :2pz -0.2038 -0.0416 -0.0068 -0.0013 -0.0014 + 24 Cl :2px -0.4969 -0.1097 -0.0171 -0.0012 0.0105 + 25 Cl :2py -0.4339 -0.0958 -0.0150 0.0108 -0.0018 + 26 Cl :2pz 0.7519 0.1660 0.0259 0.0055 0.0059 + + Total CPU time used in SIRIUS : 0.94 seconds + Total wall time used in SIRIUS : 0.07 seconds + + + Date and time (Linux) : Thu Jun 19 22:33:13 2025 + Host name : osmium + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Total CPU time used in DALTON: 1.00 seconds + Total wall time used in DALTON: 0.14 seconds + + + Date and time (Linux) : Thu Jun 19 22:33:13 2025 + Host name : osmium diff --git a/DALTON/DALTON-2018/irc_point_sym.dal b/DALTON/DALTON-2018/irc_point_sym.dal new file mode 100644 index 0000000..9c52a94 --- /dev/null +++ b/DALTON/DALTON-2018/irc_point_sym.dal @@ -0,0 +1,23 @@ +BASIS +STO-3G +--- +--- +Atomtypes=3 Angstrom Charge=0 +Charge=6.0 Atoms=1 + C 0.027792 0.024268 -0.042053 +Charge=1.0 Atoms=3 + H 0.464553 -0.923210 -0.237637 + H 0.464653 0.667602 0.680443 + H -0.915877 0.267248 -0.462975 +Charge=17.0 Atoms=2 +Cl 1.178751 1.029248 -1.783568 +Cl -1.188671 -1.037911 1.798579 + +**DALTON INPUT +.RUN WAVE FUNCTIONS +*MOLBAS +.PRINT +5 +**WAVE FUNCTIONS +.HF +**END OF DALTON INPUT diff --git a/DALTON/DALTON-2018/irc_point_sym.out b/DALTON/DALTON-2018/irc_point_sym.out new file mode 100644 index 0000000..07bd3bf --- /dev/null +++ b/DALTON/DALTON-2018/irc_point_sym.out @@ -0,0 +1,1753 @@ + + + ************************************************************************ + *************** 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) : Thu Jun 19 22:32:32 2025 + Host name : osmium + + * Work memory size : 64000000 = 488.28 megabytes. + + * Directories for basis set searches: + 1) /home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018 + 2) /home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis + + +Compilation information +----------------------- + + Who compiled | eric + Host | osmium + System | Linux-5.5.10-arch1-1 + CMake generator | Unix Makefiles + Processor | x86_64 + 64-bit integers | OFF + MPI | OFF + Fortran compiler | /usr/bin/f95 + Fortran compiler version | GNU Fortran (Arch Linux 9.3.0-1) 9.3.0 + Fortran flags | -fopenmp -DVAR_GFORTRAN -ffloat-store -fcray-poin + | ter -std=legacy -m64 -O3 -ffast-math -funroll-loop + | s -ftree-vectorize + C compiler | /usr/bin/cc + C compiler version | unknown + C flags | -fopenmp -std=c99 -DRESTRICT=restrict -DFUNDERSCO + | RE=1 -DHAVE_NO_LSEEK64 -ffloat-store -Wall -m64 -O + | 3 -ffast-math -funroll-loops -ftree-vectorize -Wno + | -unused + C++ compiler | /usr/bin/c++ + C++ compiler version | c++ (Arch Linux 9.3.0-1) 9.3.0 + C++ flags | -fopenmp -g -Wall -fno-rtti -fno-exceptions -m64 + | -march=native -O3 -ffast-math -funroll-loops -ftre + | e-vectorize -Wno-unused + BLAS | -Wl,--start-group;/opt/intel/mkl/lib/intel64/libmk + | l_gf_lp64.so;/opt/intel/mkl/lib/intel64/libmkl_gnu + | _thread.so;/opt/intel/mkl/lib/intel64/libmkl_core. + | so;/usr/lib/libpthread.so;/usr/lib/libm.so;-fopenm + | p;-Wl,--end-group + LAPACK | -Wl,--start-group;/opt/intel/mkl/lib/intel64/libmk + | l_lapack95_lp64.a;/opt/intel/mkl/lib/intel64/libmk + | l_gf_lp64.so;-fopenmp;-Wl,--end-group + Static linking | OFF + Configuration time | 2020-03-29 00:15:44.956303 + + + Content of the .dal input file + ---------------------------------- + +BASIS +STO-3G +--- +--- +Atomtypes=3 Angstrom Charge=0 +Charge=6.0 Atoms=1 + C 0.027792 0.024268 -0.042053 +Charge=1.0 Atoms=3 + H 0.464553 -0.923210 -0.237637 + H 0.464653 0.667602 0.680443 + H -0.915877 0.267248 -0.462975 +Charge=17.0 Atoms=2 +Cl 1.178751 1.029248 -1.783568 +Cl -1.188671 -1.037911 1.798579 + +**DALTON INPUT +.RUN WAVE FUNCTIONS +*MOLBAS +.PRINT +5 +**WAVE FUNCTIONS +.HF +**END OF DALTON INPUT + + + ******************************************************************* + *********** Output from DALTON general input processing *********** + ******************************************************************* + + -------------------------------------------------------------------------------- + Overall default print level: 0 + Print level for DALTON.STAT: 1 + + 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) + -------------------------------------------------------------------------------- + + + Changes of defaults for *MOLBAS + ------------------------------- + + Print level in molecule setup (READIN): 5 + + * Nuclear model: Point charge + + + + **************************************************************************** + *************** Output of molecule and basis set information *************** + **************************************************************************** + + + Basis set 1 is "STO-3G" from the basis set library. + + The two title cards from your ".mol" input: + ------------------------------------------------------------------------ + 1: --- + 2: --- + ------------------------------------------------------------------------ + + Coordinates are entered in Angstrom and converted to atomic units. + - Conversion factor : 1 bohr = 0.52917721 A + + Calculation of transformation matrices for spherical GTOs. + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 2 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 -0.28867513 0.00000000 0.50000000 + 2 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.28867513 0.00000000 -0.50000000 + 5 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.57735027 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 3 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.15811388 + 2 0.61237244 0.00000000 -0.15811388 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 -0.38729833 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.15811388 + 5 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.63245553 + 7 -0.20412415 0.00000000 -0.15811388 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 -0.38729833 0.00000000 + 9 0.00000000 0.00000000 0.63245553 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00000000 0.25819889 0.00000000 + + Column 6 Column 7 + 1 0.00000000 0.20412415 + 3 0.50000000 0.00000000 + 4 0.00000000 -0.61237244 + 8 -0.50000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 4 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 0.00000000 0.00000000 0.03659625 + 2 0.28867513 0.00000000 -0.10910895 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 0.07319251 + 5 0.00000000 0.61237244 0.00000000 -0.23145502 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.29277002 + 7 -0.28867513 0.00000000 -0.10910895 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.03659625 + 12 0.00000000 -0.20412415 0.00000000 -0.23145502 0.00000000 + 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.29277002 + 14 0.00000000 0.00000000 0.00000000 0.30860670 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.09759001 + + Column 6 Column 7 Column 8 Column 9 + 1 0.00000000 -0.05455447 0.00000000 0.07216878 + 3 -0.23145502 0.00000000 0.20412415 0.00000000 + 4 0.00000000 0.00000000 0.00000000 -0.43301270 + 6 0.00000000 0.32732684 0.00000000 0.00000000 + 8 -0.23145502 0.00000000 -0.61237244 0.00000000 + 10 0.30860670 0.00000000 0.00000000 0.00000000 + 11 0.00000000 0.05455447 0.00000000 0.07216878 + 13 0.00000000 -0.32732684 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 5 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.11410887 0.00000000 -0.05103104 0.00000000 0.01574852 + 5 0.00000000 0.28867513 0.00000000 -0.16666667 0.00000000 + 7 -0.22821773 0.00000000 -0.03402069 0.00000000 0.03149704 + 9 0.00000000 0.00000000 0.40824829 0.00000000 -0.18898224 + 12 0.00000000 -0.28867513 0.00000000 -0.16666667 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.33333333 0.00000000 + 16 0.02282177 0.00000000 0.01701035 0.00000000 0.01574852 + 18 0.00000000 0.00000000 -0.13608276 0.00000000 -0.18898224 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.12598816 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 0.01574852 0.00000000 -0.01701035 0.00000000 + 3 0.06099375 0.00000000 -0.08333333 0.00000000 0.07216878 + 4 0.00000000 0.03149704 0.00000000 0.03402069 0.00000000 + 6 0.00000000 -0.18898224 0.00000000 0.13608276 0.00000000 + 8 0.12198751 0.00000000 0.00000000 0.00000000 -0.43301270 + 10 -0.16265001 0.00000000 0.16666667 0.00000000 0.00000000 + 11 0.00000000 0.01574852 0.00000000 0.05103104 0.00000000 + 13 0.00000000 -0.18898224 0.00000000 -0.40824829 0.00000000 + 15 0.00000000 0.12598816 0.00000000 0.00000000 0.00000000 + 17 0.06099375 0.00000000 0.08333333 0.00000000 0.07216878 + 19 -0.16265001 0.00000000 -0.16666667 0.00000000 0.00000000 + 21 0.03253000 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 11 + 1 0.02282177 + 4 -0.22821773 + 11 0.11410887 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 6 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.03952847 0.00000000 -0.01946247 0.00000000 0.00888336 + 5 0.00000000 0.11410887 0.00000000 -0.07995027 0.00000000 + 7 -0.13176157 0.00000000 0.00000000 0.00000000 0.01776673 + 9 0.00000000 0.00000000 0.19462474 0.00000000 -0.14213381 + 12 0.00000000 -0.22821773 0.00000000 -0.05330018 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.21320072 0.00000000 + 16 0.03952847 0.00000000 0.01946247 0.00000000 0.00888336 + 18 0.00000000 0.00000000 -0.19462474 0.00000000 -0.14213381 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.14213381 + 23 0.00000000 0.02282177 0.00000000 0.02665009 0.00000000 + 25 0.00000000 0.00000000 0.00000000 -0.07106691 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.00306505 0.00000000 0.00444168 0.00000000 + 3 0.00000000 0.00000000 0.02809166 0.00000000 -0.02665009 + 4 0.00000000 -0.00919515 0.00000000 0.00444168 0.00000000 + 5 0.02809166 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.05517093 0.00000000 -0.07106691 0.00000000 + 8 0.00000000 0.00000000 0.05618332 0.00000000 0.05330018 + 10 0.00000000 0.00000000 -0.11236664 0.00000000 0.07106691 + 11 0.00000000 -0.00919515 0.00000000 -0.00444168 0.00000000 + 12 0.05618332 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.11034185 0.00000000 0.00000000 0.00000000 + 14 -0.11236664 0.00000000 0.00000000 0.00000000 0.00000000 + 15 0.00000000 -0.07356124 0.00000000 0.07106691 0.00000000 + 17 0.00000000 0.00000000 0.02809166 0.00000000 0.07995027 + 19 0.00000000 0.00000000 -0.11236664 0.00000000 -0.21320072 + 21 0.00000000 0.00000000 0.04494666 0.00000000 0.00000000 + 22 0.00000000 -0.00306505 0.00000000 -0.00444168 0.00000000 + 23 0.02809166 0.00000000 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.05517093 0.00000000 0.07106691 0.00000000 + 25 -0.11236664 0.00000000 0.00000000 0.00000000 0.00000000 + 26 0.00000000 -0.07356124 0.00000000 -0.07106691 0.00000000 + 27 0.04494666 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00980816 0.00000000 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 + 1 -0.00486562 0.00000000 0.00658808 + 3 0.00000000 0.02282177 0.00000000 + 4 0.02432809 0.00000000 -0.09882118 + 6 0.04865618 0.00000000 0.00000000 + 8 0.00000000 -0.22821773 0.00000000 + 11 0.02432809 0.00000000 0.09882118 + 13 -0.29193710 0.00000000 0.00000000 + 17 0.00000000 0.11410887 0.00000000 + 22 -0.00486562 0.00000000 -0.00658808 + 24 0.04865618 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 7 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.01232517 0.00000000 -0.00646014 0.00000000 0.00350605 + 5 0.00000000 0.03952847 0.00000000 -0.03100868 0.00000000 + 7 -0.06162583 0.00000000 0.00646014 0.00000000 0.00584342 + 9 0.00000000 0.00000000 0.07752171 0.00000000 -0.07012102 + 12 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.10336228 0.00000000 + 16 0.03697550 0.00000000 0.01162826 0.00000000 0.00116868 + 18 0.00000000 0.00000000 -0.15504342 0.00000000 -0.04674735 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.09349470 + 23 0.00000000 0.03952847 0.00000000 0.03100868 0.00000000 + 25 0.00000000 0.00000000 0.00000000 -0.10336228 0.00000000 + 29 -0.00176074 0.00000000 -0.00129203 0.00000000 -0.00116868 + 31 0.00000000 0.00000000 0.01550434 0.00000000 0.02337367 + 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.03116490 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 2 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 -0.00595065 0.00000000 0.00826384 + 4 0.00000000 0.00000000 0.00000000 -0.00337370 0.00000000 + 5 0.01652768 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.02698959 0.00000000 + 7 0.00000000 -0.00337370 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.01785194 0.00000000 0.00826384 + 9 0.00000000 0.02698959 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.03570388 0.00000000 -0.04407382 + 11 0.00000000 0.00000000 0.00000000 -0.00337370 0.00000000 + 12 0.03305537 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 0.00000000 0.05397919 0.00000000 + 14 -0.08814765 0.00000000 0.00000000 0.00000000 0.00000000 + 15 0.00000000 0.00000000 0.00000000 -0.05397919 0.00000000 + 16 0.00000000 -0.00337370 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.00000000 -0.01785194 0.00000000 -0.00826384 + 18 0.00000000 0.05397919 0.00000000 0.00000000 0.00000000 + 19 0.00000000 0.00000000 0.07140776 0.00000000 0.00000000 + 20 0.00000000 -0.05397919 0.00000000 0.00000000 0.00000000 + 21 0.00000000 0.00000000 -0.02856310 0.00000000 0.02644429 + 22 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 23 0.01652768 0.00000000 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.00000000 0.00000000 0.02698959 0.00000000 + 25 -0.08814765 0.00000000 0.00000000 0.00000000 0.00000000 + 26 0.00000000 0.00000000 0.00000000 -0.05397919 0.00000000 + 27 0.05288859 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 0.00000000 0.01439445 0.00000000 + 29 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 -0.00595065 0.00000000 -0.00826384 + 31 0.00000000 0.02698959 0.00000000 0.00000000 0.00000000 + 32 0.00000000 0.00000000 0.03570388 0.00000000 0.04407382 + 33 0.00000000 -0.05397919 0.00000000 0.00000000 0.00000000 + 34 0.00000000 0.00000000 -0.02856310 0.00000000 -0.02644429 + 35 0.00000000 0.01439445 0.00000000 0.00000000 0.00000000 + 36 0.00000000 0.00000000 0.00272030 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 1 0.00116868 0.00000000 -0.00129203 0.00000000 0.00176074 + 3 0.00000000 -0.00775217 0.00000000 0.00658808 0.00000000 + 4 -0.00116868 0.00000000 0.01162826 0.00000000 -0.03697550 + 6 -0.02337367 0.00000000 0.01550434 0.00000000 0.00000000 + 8 0.00000000 0.03876085 0.00000000 -0.09882118 0.00000000 + 10 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + 11 -0.00584342 0.00000000 0.00646014 0.00000000 0.06162583 + 13 0.04674735 0.00000000 -0.15504342 0.00000000 0.00000000 + 15 0.03116490 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.03876085 0.00000000 0.09882118 0.00000000 + 19 0.00000000 -0.15504342 0.00000000 0.00000000 0.00000000 + 22 -0.00350605 0.00000000 -0.00646014 0.00000000 -0.01232517 + 24 0.07012102 0.00000000 0.07752171 0.00000000 0.00000000 + 26 -0.09349470 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 -0.00775217 0.00000000 -0.00658808 0.00000000 + 32 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + + Cartesian transformation matrices + --------------------------------- + + to spherical harmonics + + + Coefficients for angular quantum number 0 + to GTOs with labels: + 1s + + Column 1 + 1 1.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 1 + to GTOs with labels: + 2px 2py 2pz + + Column 1 Column 2 Column 3 + 1 1.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 2 + to GTOs with labels: + 3d2- 3d1- 3d0 3d1+ 3d2+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 3 -0.28867513 0.00000000 0.00000000 -0.28867513 0.00000000 + 4 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 + 5 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 + + Column 6 + 3 0.57735027 + ==== End of matrix output ==== + + Coefficients for angular quantum number 3 + to GTOs with labels: + 4f3- 4f2- 4f1- 4f0 4f1+ 4f2+ 4f3+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.61237244 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 3 0.00000000 -0.15811388 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.38729833 0.00000000 0.00000000 + 5 -0.15811388 0.00000000 0.00000000 -0.15811388 0.00000000 + 6 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 + 7 0.20412415 0.00000000 0.00000000 -0.61237244 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.20412415 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.15811388 0.00000000 0.63245553 0.00000000 + 4 0.00000000 0.00000000 -0.38729833 0.00000000 0.25819889 + 5 0.63245553 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 4 + to GTOs with labels: + 5g4- 5g3- 5g2- 5g1- 5g0 5g1+ 5g2+ 5g3+ 5g4+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.28867513 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.61237244 + 3 0.00000000 -0.10910895 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.23145502 + 5 0.03659625 0.00000000 0.00000000 0.07319251 0.00000000 + 6 0.00000000 0.00000000 -0.23145502 0.00000000 0.00000000 + 7 -0.05455447 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.20412415 0.00000000 0.00000000 + 9 0.07216878 0.00000000 0.00000000 -0.43301270 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.28867513 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.10910895 0.00000000 0.65465367 0.00000000 + 5 -0.29277002 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 -0.23145502 0.00000000 0.30860670 + 7 0.32732684 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.61237244 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.20412415 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.23145502 0.00000000 0.30860670 0.00000000 + 5 0.03659625 0.00000000 -0.29277002 0.00000000 0.09759001 + 7 0.05455447 0.00000000 -0.32732684 0.00000000 0.00000000 + 9 0.07216878 0.00000000 0.00000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 5 + to GTOs with labels: + 6h5- 6h4- 6h3- 6h2- 6h1- 6h0 6h1+ 6h2+ 6h3+ 6h4+ 6h5+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.11410887 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.28867513 + 3 0.00000000 -0.05103104 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.16666667 + 5 0.00000000 0.01574852 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.06099375 0.00000000 0.00000000 + 7 0.01574852 0.00000000 0.00000000 0.03149704 0.00000000 + 8 0.00000000 0.00000000 -0.08333333 0.00000000 0.00000000 + 9 -0.01701035 0.00000000 0.00000000 0.03402069 0.00000000 + 10 0.00000000 0.00000000 0.07216878 0.00000000 0.00000000 + 11 0.02282177 0.00000000 0.00000000 -0.22821773 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.22821773 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.03402069 0.00000000 0.40824829 0.00000000 + 5 0.00000000 0.03149704 0.00000000 -0.18898224 0.00000000 + 6 0.00000000 0.00000000 0.12198751 0.00000000 -0.16265001 + 7 -0.18898224 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.16666667 + 9 0.13608276 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 -0.43301270 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.28867513 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.16666667 0.00000000 0.33333333 0.00000000 + 7 0.01574852 0.00000000 -0.18898224 0.00000000 0.12598816 + 9 0.05103104 0.00000000 -0.40824829 0.00000000 0.00000000 + 11 0.11410887 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.02282177 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01701035 0.00000000 -0.13608276 0.00000000 0.00000000 + 5 0.01574852 0.00000000 -0.18898224 0.00000000 0.12598816 + 6 0.00000000 0.06099375 0.00000000 -0.16265001 0.00000000 + 8 0.00000000 0.08333333 0.00000000 -0.16666667 0.00000000 + 10 0.00000000 0.07216878 0.00000000 0.00000000 0.00000000 + + Column 21 + 6 0.03253000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 6 + to GTOs with labels: + 7i6- 7i5- 7i4- 7i3- 7i2- 7i1- 7i0 7i1+ 7i2+ 7i3+ 7i4+ 7i5+ 7i6+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.03952847 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.11410887 + 3 0.00000000 -0.01946247 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.07995027 + 5 0.00000000 0.00888336 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.02809166 + 7 -0.00306505 0.00000000 0.00000000 -0.00919515 0.00000000 + 8 0.00000000 0.00000000 0.02809166 0.00000000 0.00000000 + 9 0.00444168 0.00000000 0.00000000 0.00444168 0.00000000 + 10 0.00000000 0.00000000 -0.02665009 0.00000000 0.00000000 + 11 -0.00486562 0.00000000 0.00000000 0.02432809 0.00000000 + 12 0.00000000 0.00000000 0.02282177 0.00000000 0.00000000 + 13 0.00658808 0.00000000 0.00000000 -0.09882118 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 0.19462474 0.00000000 + 5 0.00000000 0.01776673 0.00000000 -0.14213381 0.00000000 + 7 0.05517093 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.05618332 0.00000000 -0.11236664 + 9 -0.07106691 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.05330018 0.00000000 0.07106691 + 11 0.04865618 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 -0.22821773 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.22821773 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.05330018 0.00000000 0.21320072 0.00000000 + 6 0.00000000 0.05618332 0.00000000 -0.11236664 0.00000000 + 7 -0.00919515 0.00000000 0.11034185 0.00000000 -0.07356124 + 9 -0.00444168 0.00000000 0.00000000 0.00000000 0.07106691 + 11 0.02432809 0.00000000 -0.29193710 0.00000000 0.00000000 + 13 0.09882118 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.03952847 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01946247 0.00000000 -0.19462474 0.00000000 0.00000000 + 5 0.00888336 0.00000000 -0.14213381 0.00000000 0.14213381 + 8 0.00000000 0.02809166 0.00000000 -0.11236664 0.00000000 + 10 0.00000000 0.07995027 0.00000000 -0.21320072 0.00000000 + 12 0.00000000 0.11410887 0.00000000 0.00000000 0.00000000 + + Column 21 Column 22 Column 23 Column 24 Column 25 + 2 0.00000000 0.00000000 0.02282177 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.02665009 0.00000000 -0.07106691 + 6 0.00000000 0.00000000 0.02809166 0.00000000 -0.11236664 + 7 0.00000000 -0.00306505 0.00000000 0.05517093 0.00000000 + 8 0.04494666 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 -0.00444168 0.00000000 0.07106691 0.00000000 + 11 0.00000000 -0.00486562 0.00000000 0.04865618 0.00000000 + 13 0.00000000 -0.00658808 0.00000000 0.00000000 0.00000000 + + Column 26 Column 27 Column 28 + 6 0.00000000 0.04494666 0.00000000 + 7 -0.07356124 0.00000000 0.00980816 + 9 -0.07106691 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 7 + to GTOs with labels: + 8k7- 8k6- 8k5- 8k4- 8k3- 8k2- 8k1- 8k0 8k1+ 8k2+ 8k3+ 8k4+ 8k5+ 8k6+ 8k7+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.01232517 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.03952847 + 3 0.00000000 -0.00646014 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03100868 + 5 0.00000000 0.00350605 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01652768 + 7 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.00595065 0.00000000 0.00000000 + 9 -0.00112457 0.00000000 0.00000000 -0.00337370 0.00000000 + 10 0.00000000 0.00000000 0.00826384 0.00000000 0.00000000 + 11 0.00116868 0.00000000 0.00000000 -0.00116868 0.00000000 + 12 0.00000000 0.00000000 -0.00775217 0.00000000 0.00000000 + 13 -0.00129203 0.00000000 0.00000000 0.01162826 0.00000000 + 14 0.00000000 0.00000000 0.00658808 0.00000000 0.00000000 + 15 0.00176074 0.00000000 0.00000000 -0.03697550 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.06162583 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00646014 0.00000000 0.07752171 0.00000000 + 5 0.00000000 0.00584342 0.00000000 -0.07012102 0.00000000 + 7 0.00000000 -0.00337370 0.00000000 0.02698959 0.00000000 + 8 0.00000000 0.00000000 -0.01785194 0.00000000 0.03570388 + 9 0.02698959 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00826384 0.00000000 -0.04407382 + 11 -0.02337367 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.03876085 0.00000000 0.02584057 + 13 0.01550434 0.00000000 0.00000000 0.00000000 0.00000000 + 14 0.00000000 0.00000000 -0.09882118 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.10336228 0.00000000 + 6 0.00000000 0.03305537 0.00000000 -0.08814765 0.00000000 + 9 -0.00337370 0.00000000 0.05397919 0.00000000 -0.05397919 + 11 -0.00584342 0.00000000 0.04674735 0.00000000 0.03116490 + 13 0.00646014 0.00000000 -0.15504342 0.00000000 0.00000000 + 15 0.06162583 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.03697550 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01162826 0.00000000 -0.15504342 0.00000000 0.00000000 + 5 0.00116868 0.00000000 -0.04674735 0.00000000 0.09349470 + 7 -0.00337370 0.00000000 0.05397919 0.00000000 -0.05397919 + 8 0.00000000 -0.01785194 0.00000000 0.07140776 0.00000000 + 10 0.00000000 -0.00826384 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.03876085 0.00000000 -0.15504342 0.00000000 + 14 0.00000000 0.09882118 0.00000000 0.00000000 0.00000000 + + Column 21 Column 22 Column 23 Column 24 Column 25 + 2 0.00000000 0.00000000 0.03952847 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.03100868 0.00000000 -0.10336228 + 6 0.00000000 0.00000000 0.01652768 0.00000000 -0.08814765 + 8 -0.02856310 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 -0.00112457 0.00000000 0.02698959 0.00000000 + 10 0.02644429 0.00000000 0.00000000 0.00000000 0.00000000 + 11 0.00000000 -0.00350605 0.00000000 0.07012102 0.00000000 + 13 0.00000000 -0.00646014 0.00000000 0.07752171 0.00000000 + 15 0.00000000 -0.01232517 0.00000000 0.00000000 0.00000000 + + Column 26 Column 27 Column 28 Column 29 Column 30 + 1 0.00000000 0.00000000 0.00000000 -0.00176074 0.00000000 + 3 0.00000000 0.00000000 0.00000000 -0.00129203 0.00000000 + 5 0.00000000 0.00000000 0.00000000 -0.00116868 0.00000000 + 6 0.00000000 0.05288859 0.00000000 0.00000000 0.00000000 + 7 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00595065 + 9 -0.05397919 0.00000000 0.01439445 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00000000 0.00000000 -0.00826384 + 11 -0.09349470 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00775217 + 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00658808 + + Column 31 Column 32 Column 33 Column 34 Column 35 + 3 0.01550434 0.00000000 0.00000000 0.00000000 0.00000000 + 5 0.02337367 0.00000000 -0.03116490 0.00000000 0.00000000 + 7 0.02698959 0.00000000 -0.05397919 0.00000000 0.01439445 + 8 0.00000000 0.03570388 0.00000000 -0.02856310 0.00000000 + 10 0.00000000 0.04407382 0.00000000 -0.02644429 0.00000000 + 12 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + + Column 36 + 8 0.00272030 + ==== End of matrix output ==== + + Atomic type no. 1 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 1 + Symmetry independent centers: + C 0.027792000000000 0.024268000000000 -0.042053000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 6.0000000000000000 6.0000000000000000 6 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 6 2 1 + IPRINT= 5 + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 3 1 2 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + BASLIB: Q, QEFF, INTQ 6.0000000000000000 6.0000000000000000 6 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + + Atomic type no. 2 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 3 + Symmetry independent centers: + H 0.464553000000000 -0.923210000000000 -0.237637000000000 + H 0.464653000000000 0.667602000000000 0.680443000000000 + H -0.915877000000000 0.267248000000000 -0.462975000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 1.0000000000000000 1.0000000000000000 1 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 3 1 1 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 0 Blocks: 1 + BASLIB: Q, QEFF, INTQ 1.0000000000000000 1.0000000000000000 1 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 0 Blocks: 1 + + Atomic type no. 3 + -------------------- + Nuclear charge: 17.00000 + Number of symmetry independent centers: 2 + Symmetry independent centers: + Cl 1.178751000000000 1.029248000000000 -1.783568000000000 + Cl -1.188671000000000 -1.037911000000000 1.798579000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 17.000000000000000 17.000000000000000 17 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 17 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 9 3 1 + IPRINT= 5 + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 6 2 2 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + BASLIB: Q, QEFF, INTQ 17.000000000000000 17.000000000000000 17 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 17 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 2 Blocks: 1 1 1 + + + Copy of input in .mol file before ADDSYM + ---------------------------------------- + +BASIS +STO-3G +--- +--- +ATOMTYPES=3 ANGSTROM CHARGE=0 +Charge=6.0 Atoms=1 + C 0.0277920000 0.0242680000 -0.0420530000 +Charge=1.0 Atoms=3 + H 0.4645530000 -0.9232100000 -0.2376370000 + H 0.4646530000 0.6676020000 0.6804430000 + H -0.9158770000 0.2672480000 -0.4629750000 +Charge=17.0 Atoms=2 +Cl 1.1787510000 1.0292480000 -1.7835680000 +Cl -1.1886710000 -1.0379110000 1.7985790000 + + + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + + Original Coordinates + -------------------- + 6 : 0.05251927 0.04585987 -0.07946865 Isotope 1 + 1 : 0.87787794 -1.74461406 -0.44906885 Isotope 1 + 1 : 0.87806691 1.26158494 1.28585091 Isotope 1 + 1 : -1.73075669 0.50502553 -0.87489595 Isotope 1 + 17 : 2.22751656 1.94499683 -3.37045505 Isotope 1 + 17 : -2.24626264 -1.96136753 3.39882172 Isotope 1 + +@ The molecule is centered at center of mass and rotated +@ so principal axes of inertia are along coordinate axes. + + Symmetry class found: C(s) + + Centered and Rotated Coordinates + -------------------------------- + 17 : 0.00000014 -0.00000034 -4.48383736 Isotope 1 + 17 : 0.00000014 -0.00000032 4.52157717 Isotope 1 + 6 : -0.00000075 0.00000162 -0.10571838 Isotope 1 + 1 : -0.21178827 -1.99270395 -0.01690013 Isotope 1 + 1 : 1.83162605 0.81293981 -0.01690036 Isotope 1 + 1 : -1.61983843 1.17976770 -0.01689992 Isotope 1 + + No rotational axes were found. + + No unique improper rotational axes were found. + + Mirror Planes + ------------- + 4 : 0.99439949 -0.10568658 0.00000000 Isotope 0 + 4 : 0.40567234 -0.91401857 0.00000000 Isotope 0 + 4 : -0.58872673 -0.80833214 0.00000000 Isotope 0 + + Symmetry Independent Centres + ---------------------------- + 17 : 0.00000000 0.00000000 -4.48383736 Isotope 1 + 17 : 0.00000000 0.00000000 4.52157717 Isotope 1 + 6 : 0.00000000 0.00000000 -0.10571838 Isotope 1 + 1 : -0.21178827 -1.99270395 -0.01690013 Isotope 1 + 1 : 1.83162605 0.81293981 -0.01690036 Isotope 1 + 1 : -1.61983843 1.17976770 -0.01689992 Isotope 1 + + No symmetry elements were found. + + + SYMGRP: Point group information + ------------------------------- + +@ Full point group is: C(s) +@ Represented as: C1 + C 0.00000 0.00000 -0.10572 6.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H -0.21179 -1.99270 -0.01690 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H 1.83163 0.81294 -0.01690 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H -1.61984 1.17977 -0.01690 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + Cl 0.00000 0.00000 -4.48384 17.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + Cl 0.00000 0.00000 4.52158 17.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + + + Isotopic Masses + --------------- + + C 12.000000 + H 1.007825 + H 1.007825 + H 1.007825 + Cl 34.968853 + Cl 34.968853 + + Total mass: 84.961181 amu + Natural abundance: 56.754 % + + Center-of-mass coordinates (a.u.): -0.000000 0.000000 0.000000 + + + Atoms and basis sets + -------------------- + + Number of atom types : 3 + Total number of atoms: 6 + + Basis set used is "STO-3G" from the basis set library. + + label atoms charge prim cont basis + ---------------------------------------------------------------------- + C 1 6.0000 15 5 [6s3p|2s1p] + H 3 1.0000 3 1 [3s|1s] + Cl 2 17.0000 27 9 [9s6p|3s2p] + ---------------------------------------------------------------------- + total: 6 43.0000 78 26 + ---------------------------------------------------------------------- + Spherical harmonic basis used. + + Threshold for neglecting AO integrals: 1.00D-12 + + + Cartesian Coordinates (a.u.) + ---------------------------- + + Total number of coordinates: 18 + C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1057183784 + H : 4 x -0.2117882700 5 y -1.9927039511 6 z -0.0169001331 + H : 7 x 1.8316260530 8 y 0.8129398115 9 z -0.0169003625 + H : 10 x -1.6198384303 11 y 1.1797677008 12 z -0.0168999241 + Cl : 13 x 0.0000000000 14 y 0.0000000000 15 z -4.4838373637 + Cl : 16 x 0.0000000000 17 y 0.0000000000 18 z 4.5215771686 + + + Interatomic separations (in Angstrom): + -------------------------------------- + + C H H H Cl Cl + ------ ------ ------ ------ ------ ------ + C : 0.000000 + H : 1.061474 0.000000 + H : 1.061474 1.836724 0.000000 + H : 1.061474 1.836724 1.836723 0.000000 + Cl : 2.316801 2.590767 2.590767 2.590767 0.000000 + Cl : 2.448659 2.625354 2.625354 2.625354 4.765460 0.000000 + + + Max interatomic separation is 4.7655 Angstrom ( 9.0054 Bohr) + between atoms 6 and 5, "Cl " and "Cl ". + + Min HX interatomic separation is 1.0615 Angstrom ( 2.0059 Bohr) + + Min YX interatomic separation is 2.3168 Angstrom ( 4.3781 Bohr) + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: H C 1.061474 + bond distance: H C 1.061474 + bond distance: H C 1.061474 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: H C H 119.806 + bond angle: H C H 119.806 + bond angle: H C H 119.806 + + + + + Moments of inertia (u*A**2) : + 398.809262 -0.000000 0.000000 + -0.000000 398.809260 0.000000 + 0.000000 0.000000 3.399951 + + + Principal moments of inertia (u*A**2) and principal axes + -------------------------------------------------------- + + IA 3.399951 -0.000000 -0.000000 1.000000 + IB 398.809260 0.000002 1.000000 0.000000 + IC 398.809262 1.000000 -0.000002 0.000000 + + + Rotational constants + -------------------- + + A B C + + 148643.0197 1267.2198 1267.2198 MHz + 4.958197 0.042270 0.042270 cm-1 + + +@ Nuclear repulsion energy : 107.967250983069 Hartree + + + Orbital exponents and contraction coefficients + ---------------------------------------------- + + + C 1s 1 71.616837 0.1543 0.0000 + seg. cont. 2 13.045096 0.5353 0.0000 + 3 3.530512 0.4446 0.0000 + 4 2.941249 0.0000 -0.1000 + 5 0.683483 0.0000 0.3995 + 6 0.222290 0.0000 0.7001 + + C 2px 7 2.941249 0.1559 + seg. cont. 8 0.683483 0.6077 + 9 0.222290 0.3920 + + C 2py 10 2.941249 0.1559 + seg. cont. 11 0.683483 0.6077 + 12 0.222290 0.3920 + + C 2pz 13 2.941249 0.1559 + seg. cont. 14 0.683483 0.6077 + 15 0.222290 0.3920 + + H 1s 16 3.425251 0.1543 + seg. cont. 17 0.623914 0.5353 + 18 0.168855 0.4446 + + H 1s 19 3.425251 0.1543 + seg. cont. 20 0.623914 0.5353 + 21 0.168855 0.4446 + + H 1s 22 3.425251 0.1543 + seg. cont. 23 0.623914 0.5353 + 24 0.168855 0.4446 + + Cl 1s 25 601.345500 0.1543 0.0000 0.0000 + seg. cont. 26 109.535800 0.5353 0.0000 0.0000 + 27 29.644810 0.4446 0.0000 0.0000 + 28 38.960430 0.0000 -0.1000 0.0000 + 29 9.053550 0.0000 0.3995 0.0000 + 30 2.944501 0.0000 0.7001 0.0000 + 31 2.129386 0.0000 0.0000 -0.2196 + 32 0.594093 0.0000 0.0000 0.2256 + 33 0.232524 0.0000 0.0000 0.9004 + + Cl 2px 34 38.960430 0.1559 0.0000 + seg. cont. 35 9.053550 0.6077 0.0000 + 36 2.944501 0.3920 0.0000 + 37 2.129386 0.0000 0.0106 + 38 0.594093 0.0000 0.5952 + 39 0.232524 0.0000 0.4620 + + Cl 2py 40 38.960430 0.1559 0.0000 + seg. cont. 41 9.053550 0.6077 0.0000 + 42 2.944501 0.3920 0.0000 + 43 2.129386 0.0000 0.0106 + 44 0.594093 0.0000 0.5952 + 45 0.232524 0.0000 0.4620 + + Cl 2pz 46 38.960430 0.1559 0.0000 + seg. cont. 47 9.053550 0.6077 0.0000 + 48 2.944501 0.3920 0.0000 + 49 2.129386 0.0000 0.0106 + 50 0.594093 0.0000 0.5952 + 51 0.232524 0.0000 0.4620 + + Cl 1s 52 601.345500 0.1543 0.0000 0.0000 + seg. cont. 53 109.535800 0.5353 0.0000 0.0000 + 54 29.644810 0.4446 0.0000 0.0000 + 55 38.960430 0.0000 -0.1000 0.0000 + 56 9.053550 0.0000 0.3995 0.0000 + 57 2.944501 0.0000 0.7001 0.0000 + 58 2.129386 0.0000 0.0000 -0.2196 + 59 0.594093 0.0000 0.0000 0.2256 + 60 0.232524 0.0000 0.0000 0.9004 + + Cl 2px 61 38.960430 0.1559 0.0000 + seg. cont. 62 9.053550 0.6077 0.0000 + 63 2.944501 0.3920 0.0000 + 64 2.129386 0.0000 0.0106 + 65 0.594093 0.0000 0.5952 + 66 0.232524 0.0000 0.4620 + + Cl 2py 67 38.960430 0.1559 0.0000 + seg. cont. 68 9.053550 0.6077 0.0000 + 69 2.944501 0.3920 0.0000 + 70 2.129386 0.0000 0.0106 + 71 0.594093 0.0000 0.5952 + 72 0.232524 0.0000 0.4620 + + Cl 2pz 73 38.960430 0.1559 0.0000 + seg. cont. 74 9.053550 0.6077 0.0000 + 75 2.944501 0.3920 0.0000 + 76 2.129386 0.0000 0.0106 + 77 0.594093 0.0000 0.5952 + 78 0.232524 0.0000 0.4620 + + + Contracted Orbitals + ------------------- + + 1 C 1s 1 2 3 + 2 C 1s 4 5 6 + 3 C 2px 7 8 9 + 4 C 2py 10 11 12 + 5 C 2pz 13 14 15 + 6 H 1s 16 17 18 + 7 H 1s 19 20 21 + 8 H 1s 22 23 24 + 9 Cl 1s 25 26 27 + 10 Cl 1s 28 29 30 + 11 Cl 1s 31 32 33 + 12 Cl 2px 34 35 36 + 13 Cl 2py 40 41 42 + 14 Cl 2pz 46 47 48 + 15 Cl 2px 37 38 39 + 16 Cl 2py 43 44 45 + 17 Cl 2pz 49 50 51 + 18 Cl 1s 52 53 54 + 19 Cl 1s 55 56 57 + 20 Cl 1s 58 59 60 + 21 Cl 2px 61 62 63 + 22 Cl 2py 67 68 69 + 23 Cl 2pz 73 74 75 + 24 Cl 2px 64 65 66 + 25 Cl 2py 70 71 72 + 26 Cl 2pz 76 77 78 + + + + + Orbital exponents and normalized contraction coefficients + --------------------------------------------------------- + + + C 1s 1 71.616837 2.7078 0.0000 + seg. cont. 2 13.045096 2.6189 0.0000 + 3 3.530512 0.8162 0.0000 + 4 2.941249 0.0000 -0.1600 + 5 0.683483 0.0000 0.2140 + 6 0.222290 0.0000 0.1615 + + C 2px 7 2.941249 0.8560 + seg. cont. 8 0.683483 0.5383 + 9 0.222290 0.0853 + + C 2py 10 2.941249 0.8560 + seg. cont. 11 0.683483 0.5383 + 12 0.222290 0.0853 + + C 2pz 13 2.941249 0.8560 + seg. cont. 14 0.683483 0.5383 + 15 0.222290 0.0853 + + H 1s 16 3.425251 0.2769 + seg. cont. 17 0.623914 0.2678 + 18 0.168855 0.0835 + + H 1s 19 3.425251 0.2769 + seg. cont. 20 0.623914 0.2678 + 21 0.168855 0.0835 + + H 1s 22 3.425251 0.2769 + seg. cont. 23 0.623914 0.2678 + 24 0.168855 0.0835 + + Cl 1s 25 601.345500 13.3567 0.0000 0.0000 + seg. cont. 26 109.535800 12.9180 0.0000 0.0000 + 27 29.644810 4.0260 0.0000 0.0000 + 28 38.960430 0.0000 -1.1111 0.0000 + 29 9.053550 0.0000 1.4861 0.0000 + 30 2.944501 0.0000 1.1216 0.0000 + 31 2.129386 0.0000 0.0000 -0.2759 + 32 0.594093 0.0000 0.0000 0.1088 + 33 0.232524 0.0000 0.0000 0.2149 + + Cl 2px 34 38.960430 21.6327 0.0000 + seg. cont. 35 9.053550 13.6032 0.0000 + 36 2.944501 2.1550 0.0000 + 37 2.129386 0.0000 0.0388 + 38 0.594093 0.0000 0.4425 + 39 0.232524 0.0000 0.1063 + + Cl 2py 40 38.960430 21.6327 0.0000 + seg. cont. 41 9.053550 13.6032 0.0000 + 42 2.944501 2.1550 0.0000 + 43 2.129386 0.0000 0.0388 + 44 0.594093 0.0000 0.4425 + 45 0.232524 0.0000 0.1063 + + Cl 2pz 46 38.960430 21.6327 0.0000 + seg. cont. 47 9.053550 13.6032 0.0000 + 48 2.944501 2.1550 0.0000 + 49 2.129386 0.0000 0.0388 + 50 0.594093 0.0000 0.4425 + 51 0.232524 0.0000 0.1063 + + Cl 1s 52 601.345500 13.3567 0.0000 0.0000 + seg. cont. 53 109.535800 12.9180 0.0000 0.0000 + 54 29.644810 4.0260 0.0000 0.0000 + 55 38.960430 0.0000 -1.1111 0.0000 + 56 9.053550 0.0000 1.4861 0.0000 + 57 2.944501 0.0000 1.1216 0.0000 + 58 2.129386 0.0000 0.0000 -0.2759 + 59 0.594093 0.0000 0.0000 0.1088 + 60 0.232524 0.0000 0.0000 0.2149 + + Cl 2px 61 38.960430 21.6327 0.0000 + seg. cont. 62 9.053550 13.6032 0.0000 + 63 2.944501 2.1550 0.0000 + 64 2.129386 0.0000 0.0388 + 65 0.594093 0.0000 0.4425 + 66 0.232524 0.0000 0.1063 + + Cl 2py 67 38.960430 21.6327 0.0000 + seg. cont. 68 9.053550 13.6032 0.0000 + 69 2.944501 2.1550 0.0000 + 70 2.129386 0.0000 0.0388 + 71 0.594093 0.0000 0.4425 + 72 0.232524 0.0000 0.1063 + + Cl 2pz 73 38.960430 21.6327 0.0000 + seg. cont. 74 9.053550 13.6032 0.0000 + 75 2.944501 2.1550 0.0000 + 76 2.129386 0.0000 0.0388 + 77 0.594093 0.0000 0.4425 + 78 0.232524 0.0000 0.1063 + + + Copy of .mol input + ------------------ + + - as modified by symmetry addition module + +-------------------------------------------------------------------------------- +BASIS +STO-3G +--- +--- +ATOMTYPES=3 GENERATORS=0 +Charge=6.0 Atoms=1 + C 0.00000000000000 0.00000000000000 -0.10571837839622 +Charge=1.0 Atoms=3 + H -0.21178826996659 -1.99270395111420 -0.01690013308605 + H 1.83162605302825 0.81293981146480 -0.01690036253712 + H -1.61983843033304 1.17976770076657 -0.01689992412163 +Charge=17.0 Atoms=2 +Cl 0.00000000000000 0.00000000000000 -4.48383736368462 +Cl 0.00000000000000 0.00000000000000 4.52157716862715 +-------------------------------------------------------------------------------- + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + *************************************************************************************** + ****************** Output from **INTEGRALS input processing (HERMIT) ****************** + *************************************************************************************** + + + - Using defaults, no **INTEGRALS input found + + Default print level: 1 + + Calculation of one- and two-electron Hamiltonian integrals. + + Center of mass (bohr): -0.000000007678 0.000000042243 0.000000000000 + Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 + Gauge origin (bohr): -0.000000007678 0.000000042243 0.000000000000 + Dipole origin (bohr): -0.000000007678 0.000000042243 0.000000000000 + + + ************************************************************************ + ************************** Output from HERINT ************************** + ************************************************************************ + + + + Nuclear contribution to dipole moments + -------------------------------------- + + au Debye C m (/(10**-30) + + x -0.00000032 -0.00000081 -0.00000269 + y 0.00000174 0.00000443 0.00001479 + z -0.04343401 -0.11039822 -0.36824884 + + + + Threshold for neglecting two-electron integrals: 1.00D-12 + HERMIT - Number of two-electron integrals written: 26707 ( 43.2% ) + HERMIT - Megabytes written: 0.309 + + Total CPU time used in HERMIT: 0.05 seconds + Total wall time used in HERMIT: 0.05 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: 36 + + 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 + -104.883918 -104.883913 -11.349073 -10.608151 -10.607758 + -8.072323 -8.072228 -8.072207 -8.072207 -8.072204 + -8.072204 -1.438570 -1.119937 -1.001890 -0.715847 + -0.715846 -0.577834 -0.505054 -0.505054 -0.475867 + -0.475867 -0.451286 -0.280946 -0.132915 -0.107763 + -0.107763 -0.055548 -0.055548 -0.055496 -0.055496 + -0.055417 -0.055417 -0.054535 -0.054535 -0.053708 + -0.052433 + +HUCDRV: reduced number of huckel orbitals in sym 1 from 36 to 26 + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + + Date and time (Linux) : Thu Jun 19 22:32:33 2025 + Host name : osmium + + Title lines from ".mol" input file: + --- + --- + + Print level on unit LUPRI = 2 is 0 + Print level on unit LUW4 = 2 is 5 + +@ Restricted, one open shell Hartree-Fock calculation. + + Initial molecular orbitals are obtained according to + ".MOSTART EWMO " input option + + Wave function specification + ============================ +@ Wave function type --- HF --- +@ Number of closed shell electrons 42 +@ Number of electrons in active shells 1 +@ Total charge of the molecule 0 + +@ Spin multiplicity and 2 M_S 2 1 +@ Total number of symmetries 1 (point group: C1 ) +@ Reference state symmetry 1 (irrep name : A ) + + Orbital specifications + ====================== +@ Abelian symmetry species All | 1 +@ | A + --- | --- +@ Occupied SCF orbitals 21 | 21 +@ Open shell SCF orbitals 1 | 1 +@ Secondary orbitals 4 | 4 +@ Total number of orbitals 26 | 26 +@ Number of basis functions 26 | 26 + + Optimization information + ======================== +@ Number of configurations 1 +@ Number of orbital rotations 109 + ------------------------------------------ +@ Total number of variables 110 + + 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 + + + *********************************************** + ***** DIIS acceleration of SCF iterations ***** + *********************************************** + + C1-DIIS algorithm; max error vectors = 8 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- +@ 1 -948.043260602 1.06244D+00 -9.48D+02 1 + Virial theorem: -V/T = 2.017301 +@ MULPOP C 0.73; H -0.08; H -0.08; H -0.08; Cl -0.24; Cl -0.26; + 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 + and singly occupied orbital energies shifted by -1.00D-01 + ----------------------------------------------------------------------------- +@ 2 -948.140196426 1.81254D-01 -9.69D-02 2 + Virial theorem: -V/T = 2.017152 +@ MULPOP C -0.19; H 0.15; H 0.15; H 0.15; Cl -0.17; Cl -0.10; + 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 + and singly occupied orbital energies shifted by -2.50D-02 + ----------------------------------------------------------------------------- +@ 3 -948.150181350 8.23435D-02 -9.98D-03 3 + Virial theorem: -V/T = 2.017109 +@ MULPOP C -0.06; H 0.14; H 0.14; H 0.14; Cl -0.25; Cl -0.11; + 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 + and singly occupied orbital energies shifted by -1.25D-02 + ----------------------------------------------------------------------------- +@ 4 -948.158225675 5.83732D-02 -8.04D-03 4 + Virial theorem: -V/T = 2.017054 +@ MULPOP C -0.08; H 0.15; H 0.15; H 0.15; Cl -0.31; Cl -0.06; + 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 + and singly occupied orbital energies shifted by -1.25D-02 + ----------------------------------------------------------------------------- +@ 5 -948.162283127 2.44115D-02 -4.06D-03 5 + Virial theorem: -V/T = 2.017031 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.34; Cl -0.02; + 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 + and singly occupied orbital energies shifted by -6.25D-03 + ----------------------------------------------------------------------------- +@ 6 -948.161703989 2.37791D-02 5.79D-04 6 + Virial theorem: -V/T = 2.017053 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.31; Cl -0.05; + 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 + and singly occupied orbital energies shifted by -6.25D-03 + ----------------------------------------------------------------------------- +@ 7 -948.162370340 6.22883D-03 -6.66D-04 7 + Virial theorem: -V/T = 2.017049 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.03; + ----------------------------------------------------------------------------- +@ 8 -948.162414640 1.16077D-03 -4.43D-05 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 9 -948.162416251 1.26085D-04 -1.61D-06 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 10 -948.162416263 5.04774D-05 -1.16D-08 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 11 -948.162416266 3.20028D-06 -3.09D-09 8 + +@ *** DIIS converged in 11 iterations ! +@ Converged SCF energy, gradient: -948.162416265938 3.20D-06 + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Orbital energy analysis for an open-shell system. + Orbital energies are not uniquely defined for open-shell systems + here is used block diagonalization of the FD=FC+FV Fock matrix. + NOTE that Koopmans' theorem is not fulfilled for this case. + + Number of electrons : 42 + Orbital occupations : 21 + + Sym Hartree-Fock orbital energies + +1 A -103.75658520 -103.58737381 -11.17494535 -10.43924839 -10.28144048 + -7.88376139 -7.87764124 -7.87764124 -7.72477728 -7.72052911 + -7.72052911 -1.02907048 -0.97464483 -0.88684537 -0.64712517 + -0.64712474 -0.45074519 -0.45074519 -0.36896697 -0.34370051 + -0.34370051 -0.23988221 0.15902029 0.58866019 0.68361343 + 0.68361454 + + E(LUMO) : 0.15902029 au (symmetry 1) + - E(HOMO) : -0.34370051 au (symmetry 1) + ------------------------------------------ + gap : 0.50272080 au + +and E(SOMO) : -0.23988221 au (symmetry 1) + + NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS + + Largest off-diagonal Fock matrix element is 3.04D-02 + + --- Writing SIRIFC interface file + +Calculating AOSUPINT + (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-12 ) + + CPU and wall time for SCF : 0.763 0.047 + + + .-----------------------------------. + | --- Final results from SIRIUS --- | + `-----------------------------------' + + +@ Spin multiplicity: 2 +@ Spatial symmetry: 1 ( irrep A in C1 ) +@ Total charge of molecule: 0 + +@ Final HF energy: -948.162416265938 +@ Nuclear repulsion: 107.967250983069 +@ Electronic energy: -1056.129667249008 + +@ Final gradient norm: 0.000003200280 + + + Date and time (Linux) : Thu Jun 19 22:32:33 2025 + Host name : osmium + +File label for MO orbitals: 19Jun25 FOCKDIIS + + (Only coefficients > 0.0100 are printed.) + + Molecular orbitals for symmetry species 1 (A ) + ------------------------------------------------ + + Orbital 1 2 3 4 5 6 7 + 1 C :1s 0.0000 0.0000 0.9925 -0.0008 0.0009 0.0008 0.0000 + 2 C :1s -0.0001 -0.0001 0.0346 0.0015 -0.0023 -0.0028 -0.0000 + 9 Cl :1s 0.0000 -0.9945 0.0001 -0.0001 -0.3772 -0.0000 0.0000 + 10 Cl :1s 0.0000 -0.0157 -0.0002 0.0002 1.0539 0.0000 -0.0000 + 11 Cl :1s -0.0000 0.0016 -0.0015 0.0001 0.0415 -0.0002 0.0000 + 18 Cl :1s -0.9945 -0.0000 0.0001 0.3773 -0.0001 0.0004 0.0000 + 19 Cl :1s -0.0157 0.0000 -0.0002 -1.0541 0.0002 -0.0013 -0.0000 + 20 Cl :1s 0.0016 -0.0000 -0.0011 -0.0407 -0.0001 0.0007 0.0000 + 21 Cl :2px 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.1844 + 22 Cl :2py 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.9729 + 23 Cl :2pz 0.0000 -0.0000 -0.0002 0.0009 -0.0000 -0.9894 -0.0000 + 25 Cl :2py -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0382 + 26 Cl :2pz -0.0000 0.0000 0.0015 0.0007 0.0002 -0.0422 -0.0000 + + Orbital 8 9 10 11 12 13 14 + 1 C :1s -0.0000 0.0009 0.0000 0.0000 0.1346 0.1464 0.1110 + 2 C :1s 0.0000 -0.0039 -0.0000 -0.0000 -0.3937 -0.4348 -0.3327 + 5 C :2pz 0.0000 0.0047 0.0000 0.0000 -0.0277 0.0277 -0.0757 + 6 H :1s 0.0001 -0.0002 -0.0006 0.0002 -0.1145 -0.1267 -0.1098 + 7 H :1s 0.0006 -0.0002 0.0004 0.0004 -0.1145 -0.1267 -0.1098 + 8 H :1s -0.0006 -0.0002 0.0001 -0.0006 -0.1145 -0.1267 -0.1098 + 9 Cl :1s -0.0000 0.0023 0.0000 0.0000 -0.0153 -0.0388 0.0775 + 10 Cl :1s 0.0000 -0.0064 -0.0000 -0.0000 0.0508 0.1279 -0.2542 + 11 Cl :1s -0.0000 0.0012 0.0000 0.0000 -0.1683 -0.4366 0.9028 + 12 Cl :2px -0.0000 0.0000 -0.3866 -0.9115 0.0000 0.0000 0.0000 + 13 Cl :2py 0.0000 0.0000 -0.9115 0.3866 -0.0000 0.0000 0.0000 + 14 Cl :2pz -0.0000 0.9894 0.0000 0.0000 0.0099 0.0178 0.0003 + 15 Cl :2px -0.0000 0.0000 -0.0154 -0.0364 -0.0000 -0.0000 -0.0000 + 16 Cl :2py 0.0000 0.0000 -0.0364 0.0154 0.0000 -0.0000 -0.0000 + 17 Cl :2pz -0.0000 0.0421 0.0000 0.0000 -0.0288 -0.0554 0.0023 + 18 Cl :1s -0.0000 -0.0000 0.0000 -0.0000 -0.0665 0.0560 0.0164 + 19 Cl :1s 0.0000 0.0000 -0.0000 0.0000 0.2188 -0.1836 -0.0534 + 20 Cl :1s -0.0000 -0.0002 -0.0000 -0.0000 -0.7632 0.6565 0.1981 + 21 Cl :2px -0.9729 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 + 22 Cl :2py 0.1844 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 + 24 Cl :2px -0.0382 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 26 Cl :2pz 0.0000 0.0002 -0.0000 -0.0000 0.0282 0.0019 0.0208 + + Orbital 15 16 17 18 19 20 21 + 3 C :2px -0.1430 -0.5682 0.0319 -0.0602 -0.0000 0.0318 0.0471 + 4 C :2py -0.5682 0.1430 0.0602 0.0319 -0.0000 0.0471 -0.0318 + 5 C :2pz 0.0000 0.0000 0.0000 -0.0000 -0.4957 0.0000 0.0000 + 6 H :1s 0.4476 -0.0634 -0.0440 -0.0177 -0.0460 -0.0421 0.0223 + 7 H :1s -0.2787 -0.3559 0.0373 -0.0293 -0.0460 0.0403 0.0253 + 8 H :1s -0.1689 0.4193 0.0067 0.0470 -0.0460 0.0017 -0.0476 + 9 Cl :1s 0.0000 -0.0000 -0.0000 -0.0000 -0.0103 -0.0000 0.0000 + 10 Cl :1s -0.0000 0.0000 0.0000 0.0000 0.0330 0.0000 -0.0000 + 11 Cl :1s 0.0000 -0.0000 -0.0000 -0.0000 -0.1365 -0.0000 0.0000 + 12 Cl :2px 0.0041 0.0163 -0.0034 0.0064 0.0000 0.1548 0.2296 + 13 Cl :2py 0.0163 -0.0041 -0.0064 -0.0034 0.0000 0.2296 -0.1548 + 14 Cl :2pz 0.0000 0.0000 0.0000 -0.0000 -0.2142 0.0000 0.0000 + 15 Cl :2px -0.0141 -0.0559 0.0124 -0.0234 -0.0000 -0.5737 -0.8510 + 16 Cl :2py -0.0559 0.0141 0.0234 0.0124 -0.0000 -0.8510 0.5737 + 17 Cl :2pz -0.0000 -0.0000 -0.0000 0.0000 0.7770 -0.0000 -0.0000 + 19 Cl :1s -0.0000 0.0000 0.0000 -0.0000 -0.0201 0.0000 0.0000 + 20 Cl :1s 0.0000 -0.0000 -0.0000 0.0000 0.0862 -0.0000 -0.0000 + 21 Cl :2px 0.0056 0.0220 0.1293 -0.2437 0.0000 0.0035 0.0051 + 22 Cl :2py 0.0220 -0.0056 0.2437 0.1293 0.0000 0.0051 -0.0035 + 23 Cl :2pz -0.0000 0.0000 -0.0000 -0.0000 -0.0534 -0.0000 0.0000 + 24 Cl :2px -0.0198 -0.0786 -0.4803 0.9050 -0.0000 -0.0131 -0.0194 + 25 Cl :2py -0.0786 0.0198 -0.9050 -0.4803 -0.0000 -0.0194 0.0131 + 26 Cl :2pz 0.0000 -0.0000 0.0000 0.0000 0.1866 0.0000 -0.0000 + + Orbital 22 23 24 25 26 + 1 C :1s -0.0266 0.0222 -0.2285 -0.0000 0.0000 + 2 C :1s 0.0767 -0.0733 1.4818 0.0000 -0.0000 + 3 C :2px -0.0000 0.0000 -0.0000 1.1065 -0.3160 + 4 C :2py 0.0000 0.0000 -0.0000 -0.3159 -1.1065 + 5 C :2pz 0.0388 0.9053 0.0603 0.0000 -0.0000 + 6 H :1s 0.0563 -0.0283 -0.7666 -0.1809 -1.0395 + 7 H :1s 0.0563 -0.0283 -0.7666 -0.8098 0.6764 + 8 H :1s 0.0563 -0.0283 -0.7666 0.9907 0.3631 + 9 Cl :1s -0.0011 0.0113 -0.0015 -0.0000 0.0000 + 10 Cl :1s 0.0036 -0.0353 0.0051 0.0000 -0.0000 + 11 Cl :1s -0.0143 0.1637 -0.0177 -0.0000 0.0000 + 14 Cl :2pz 0.0737 -0.1679 0.0194 0.0000 -0.0000 + 17 Cl :2pz -0.2727 0.6456 -0.0760 -0.0000 0.0000 + 19 Cl :1s -0.0008 0.0207 0.0022 0.0000 0.0000 + 20 Cl :1s -0.0008 -0.0965 -0.0036 -0.0000 -0.0000 + 23 Cl :2pz -0.2711 -0.0553 -0.0090 -0.0000 0.0000 + 24 Cl :2px 0.0000 -0.0000 -0.0000 0.0117 -0.0033 + 25 Cl :2py 0.0000 -0.0000 -0.0000 -0.0033 -0.0117 + 26 Cl :2pz 1.0003 0.2209 0.0345 0.0000 -0.0000 + + Total CPU time used in SIRIUS : 0.95 seconds + Total wall time used in SIRIUS : 0.06 seconds + + + Date and time (Linux) : Thu Jun 19 22:32:33 2025 + Host name : osmium + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Total CPU time used in DALTON: 1.01 seconds + Total wall time used in DALTON: 0.12 seconds + + + Date and time (Linux) : Thu Jun 19 22:32:33 2025 + Host name : osmium diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 4970306..935db82 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -92,7 +92,7 @@ regressions: - DALTONTDTest_noetsecs - loc_entry: DALTON/DALTON-2013/sp_b3lyp_dvb.out tests: - - GenericSPTest + - DALTONSPTest - loc_entry: DALTON/DALTON-2013/td_b3lyp_dvb.out - loc_entry: DALTON/DALTON-2015/Trp_polar_response.out tests: @@ -120,6 +120,8 @@ regressions: - loc_entry: DALTON/DALTON-2016/huge_neg_polar_freq.out - loc_entry: DALTON/DALTON-2016/huge_neg_polar_stat.out - loc_entry: DALTON/DALTON-2018/dft_properties_nosym_H2O_cc-pVDZ.out + - loc_entry: DALTON/DALTON-2018/irc_point_nosym.out + - loc_entry: DALTON/DALTON-2018/irc_point_sym.out - loc_entry: DALTON/DALTON-2018/tdhf_2000.out - loc_entry: DALTON/DALTON-2018/tdhf_2000_sym.out - loc_entry: DALTON/DALTON-2018/tdhf_normal.out @@ -755,7 +757,7 @@ regressions: - OrcaGeoOptTest_norotconsts - loc_entry: ORCA/ORCA4.0/dvb_ir.out tests: - - OrcaIRTest + - OrcaIRTest_norotconsts - loc_entry: ORCA/ORCA4.0/dvb_raman.out tests: - OrcaRamanTest