8610 lines
359 KiB
Plaintext
8610 lines
359 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 13:54:37 2020
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Host name : nazare040.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 1.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 0.51437913 Isotope 1
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6 : 0.00000000 0.00000000 -0.68562087 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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* Group multiplication table
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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* Character table
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| E C2z Oxz Oyz
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-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
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|
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* Direct product table
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|
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| A1 B1 B2 A2
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-----+--------------------
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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Isotopic Masses
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---------------
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C 12.000000
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O 15.994915
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Total mass: 27.994915 amu
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||
Natural abundance: 98.663 %
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||
|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
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Atoms and basis sets
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--------------------
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Number of atom types : 2
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Total number of atoms: 2
|
||
|
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Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
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label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
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C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
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O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
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||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6856208708
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||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 0.635013 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 0.635013
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.764705 0.000000 1.000000 0.000000
|
||
IC 2.764705 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 182796.72 MHz ( 6.097442 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 40.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00130781 0.00332412 0.01108807
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.28 seconds
|
||
Total CPU time used in HERMIT: 4.60 seconds
|
||
Total wall time used in HERMIT: 1.16 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.712894 -11.443033 -1.718455 -0.779110 -0.310509
|
||
-0.040899
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.848368 -0.174732
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.848368 -0.174732
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 13:54:38 2020
|
||
Host name : nazare040.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
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-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 1.16 seconds
|
||
WALL time used in FORMSUP is 0.58 seconds
|
||
@ 1 -109.563150956 6.88D+00 -1.10D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.945005
|
||
@ MULPOP C -1.09; O 1.09;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -110.588374803 2.08D+00 -1.03D+00 5 1 1 0
|
||
Virial theorem: -V/T = 1.893670
|
||
@ MULPOP C 0.48; O -0.48;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -110.691887517 2.90D-01 -1.04D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.918808
|
||
@ MULPOP C 0.22; O -0.22;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -110.697566705 8.87D-02 -5.68D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.917418
|
||
@ MULPOP C 0.26; O -0.26;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -110.698118309 2.23D-02 -5.52D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.917784
|
||
@ MULPOP C 0.23; O -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -110.698158077 3.54D-03 -3.98D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.917774
|
||
@ MULPOP C 0.23; O -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -110.698159201 4.90D-04 -1.12D-06 5 1 1 0
|
||
Virial theorem: -V/T = 1.917786
|
||
@ MULPOP C 0.23; O -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -110.698159225 6.96D-05 -2.39D-08 5 1 1 0
|
||
Virial theorem: -V/T = 1.917784
|
||
@ MULPOP C 0.23; O -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -110.698159225 1.01D-05 -5.10D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.917784
|
||
@ MULPOP C 0.23; O -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -110.698159225 1.22D-06 -1.16D-11 5 1 1 0
|
||
Virial theorem: -V/T = 1.917784
|
||
@ MULPOP C 0.23; O -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -110.698159225 2.84D-07 -1.14D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -110.698159225309 2.84D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.66302308 -11.30516592 -1.67768233 -0.78708297 -0.47137032
|
||
0.18678322 0.23486299 0.39582241 0.57292447 0.71963459
|
||
0.79069125 0.81254725 1.12971916 1.36176599 1.65881295
|
||
1.74981989 1.79304531 1.95941145 2.15331601 2.21545508
|
||
2.41175465 2.95869562 3.35869621 3.69279601 4.02333054
|
||
|
||
2 B1 -1.00231057 0.19342958 0.40379174 0.61867821 0.92151642
|
||
1.02899263 1.62486655 1.88531457 2.13167057 2.30617838
|
||
2.44569024 3.26462237 3.67726580 4.13798850 4.51864535
|
||
5.21349859 5.69378495 5.83265651 6.28382241 6.32924609
|
||
7.96409372
|
||
|
||
3 B2 -1.00231057 0.19342958 0.40379174 0.61867821 0.92151642
|
||
1.02899263 1.62486655 1.88531457 2.13167057 2.30617838
|
||
2.44569024 3.26462237 3.67726580 4.13798850 4.51864535
|
||
5.21349859 5.69378495 5.83265651 6.28382241 6.32924609
|
||
7.96409372
|
||
|
||
4 A2 0.57292447 1.36176599 1.79304531 2.21545508 3.69279601
|
||
4.02333054 4.81109285 5.09872736 5.81844434 7.44634016
|
||
8.31646880 9.53146799 11.05531115 12.11838661 14.59568395
|
||
22.93940895
|
||
|
||
E(LUMO) : 0.18678322 au (symmetry 1)
|
||
- E(HOMO) : -0.47137032 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.65815354 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.546 0.929
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -110.698159225309
|
||
@ Nuclear repulsion: 40.000000000000
|
||
@ Electronic energy: -150.698159225309
|
||
|
||
@ Final gradient norm: 0.000000284155
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 13:54:39 2020
|
||
Host name : nazare040.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s 0.0080 1.0058 -0.0288 0.0009 0.0061 0.0034 0.0266
|
||
2 C :s 0.0172 0.0661 0.8955 -0.5455 -0.5391 -0.1028 0.3630
|
||
3 C :s 0.0100 0.0186 -0.1187 0.0064 -0.0169 0.7749 -1.1433
|
||
4 C :s -0.0239 -0.0777 -0.4517 0.3161 -0.1878 6.0803 10.4851
|
||
5 C :s -0.0068 -0.0273 -0.2565 0.2322 -0.3644 5.9573 -4.5875
|
||
6 C :pz 0.0142 0.1286 0.8590 -0.8236 0.8020 0.1479 -0.2490
|
||
7 C :pz -0.0081 -0.1120 -0.2388 0.1986 -0.2187 1.8046 -3.8071
|
||
8 C :pz -0.0090 -0.0640 -0.3331 0.3400 -0.0264 0.8904 13.1289
|
||
9 C :pz -0.0037 -0.0328 -0.2124 0.2150 -0.0859 1.5271 2.4609
|
||
10 C :dxx -0.0013 -0.0081 -0.0099 0.0143 -0.0109 0.0226 -0.0356
|
||
11 C :dyy -0.0013 -0.0081 -0.0099 0.0143 -0.0109 0.0226 -0.0356
|
||
12 C :dzz 0.0002 -0.0016 0.0182 -0.0136 0.0034 0.0550 -0.0564
|
||
13 C :dxx 0.0057 0.0308 0.0386 -0.0702 0.0521 -0.5072 0.5701
|
||
14 C :dyy 0.0057 0.0308 0.0386 -0.0702 0.0521 -0.5072 0.5701
|
||
15 C :dzz 0.0010 -0.0058 -0.0451 0.0242 -0.0187 0.0527 0.3938
|
||
16 C :dxx 0.0008 0.0031 0.0049 0.0045 0.0376 -0.7749 2.4984
|
||
17 C :dyy 0.0008 0.0031 0.0049 0.0045 0.0376 -0.7749 2.4984
|
||
18 C :dzz 0.0005 0.0020 0.0083 0.0041 0.0551 -0.3920 3.7197
|
||
19 C :fxxz 0.0007 0.0060 0.0084 -0.0093 0.0060 -0.0432 0.0165
|
||
20 C :fyyz 0.0007 0.0060 0.0084 -0.0093 0.0060 -0.0432 0.0165
|
||
21 C :fzzz 0.0008 0.0052 0.0077 -0.0085 0.0051 -0.0267 0.0335
|
||
22 C :fxxz 0.0003 0.0019 -0.0006 -0.0113 -0.0136 0.1390 -1.0888
|
||
23 C :fyyz 0.0003 0.0019 -0.0006 -0.0113 -0.0136 0.1390 -1.0888
|
||
24 C :fzzz -0.0000 -0.0015 -0.0063 -0.0023 -0.0186 0.1954 -0.9476
|
||
25 C :g500 -0.0004 -0.0024 -0.0031 0.0049 -0.0036 0.0202 -0.0280
|
||
26 C :g500 -0.0008 -0.0047 -0.0061 0.0097 -0.0072 0.0403 -0.0559
|
||
27 C :g500 -0.0004 -0.0021 0.0026 0.0004 -0.0013 0.0180 -0.0317
|
||
28 C :g500 -0.0004 -0.0024 -0.0031 0.0049 -0.0036 0.0202 -0.0280
|
||
29 C :g500 -0.0004 -0.0021 0.0026 0.0004 -0.0013 0.0180 -0.0317
|
||
30 C :g500 -0.0000 -0.0002 0.0046 -0.0031 0.0021 -0.0013 0.0125
|
||
31 O :s 1.0021 -0.0152 -0.0127 -0.0031 0.0007 -0.0402 -0.0079
|
||
32 O :s 0.0207 0.0399 0.9813 0.1953 0.2841 -0.3063 -0.1448
|
||
33 O :s 0.0001 0.0003 -0.0242 0.0247 -0.0027 -0.0025 0.1691
|
||
34 O :s -0.0028 0.0247 -0.0884 0.1952 0.1515 -3.9266 3.6711
|
||
35 O :s -0.0032 0.0008 -0.2170 0.0273 -0.1122 -6.1582 -23.4882
|
||
36 O :pz -0.0275 -0.0430 -0.4621 1.0718 -0.0845 -0.2067 -0.0342
|
||
37 O :pz 0.0100 -0.0257 -0.0161 0.0563 -0.0244 -0.2469 0.2967
|
||
38 O :pz 0.0200 0.1177 0.2682 -0.5056 0.0554 3.8494 -3.9819
|
||
39 O :pz 0.0066 0.0110 0.1121 -0.0977 0.0834 0.4002 3.4710
|
||
40 O :dxx -0.0017 -0.0006 0.0007 0.0033 -0.0012 0.0131 0.0005
|
||
41 O :dyy -0.0017 -0.0006 0.0007 0.0033 -0.0012 0.0131 0.0005
|
||
42 O :dzz 0.0017 0.0017 0.0029 -0.0025 0.0037 0.0185 0.0064
|
||
43 O :dxx -0.0009 -0.0052 -0.0088 0.0160 -0.0083 0.0251 -0.0064
|
||
44 O :dyy -0.0009 -0.0052 -0.0088 0.0160 -0.0083 0.0251 -0.0064
|
||
45 O :dzz -0.0066 0.0135 0.0312 -0.0258 0.0237 -0.1940 0.2237
|
||
46 O :dxx -0.0007 -0.0062 -0.0026 0.0376 -0.0042 0.0832 0.5611
|
||
47 O :dyy -0.0007 -0.0062 -0.0026 0.0376 -0.0042 0.0832 0.5611
|
||
48 O :dzz -0.0016 -0.0137 -0.0083 0.0632 0.0010 -0.1768 1.1519
|
||
49 O :fxxz 0.0001 0.0010 -0.0009 -0.0010 0.0019 -0.0119 0.0073
|
||
50 O :fyyz 0.0001 0.0010 -0.0009 -0.0010 0.0019 -0.0119 0.0073
|
||
52 O :fxxz -0.0005 -0.0111 -0.0157 0.0330 -0.0029 -0.2579 0.2762
|
||
53 O :fyyz -0.0005 -0.0111 -0.0157 0.0330 -0.0029 -0.2579 0.2762
|
||
54 O :fzzz -0.0004 -0.0111 -0.0184 0.0350 -0.0076 -0.2137 0.1833
|
||
57 O :g500 0.0002 -0.0015 -0.0018 0.0039 -0.0016 0.0143 0.0039
|
||
59 O :g500 0.0002 -0.0015 -0.0018 0.0039 -0.0016 0.0143 0.0039
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.0017 -0.0000 0.0285 0.0353 0.0291 -0.0147 0.0000
|
||
2 C :s 0.1367 -0.0000 0.2903 -0.2017 -0.2258 0.1061 0.0000
|
||
3 C :s 2.2116 0.0000 0.8300 -3.6383 -0.6671 -4.6183 -0.0000
|
||
4 C :s 24.5248 -0.0000 10.7165 11.3603 6.3422 -47.0133 -0.0000
|
||
5 C :s -2.3589 0.0000 7.0202 -4.5334 -4.9253 0.0688 -0.0000
|
||
6 C :pz 0.1437 -0.0000 -0.1786 0.4757 0.3015 0.8087 0.0000
|
||
7 C :pz -2.2026 0.0000 6.2088 -10.5600 -2.0038 2.5503 -0.0000
|
||
8 C :pz 17.4432 -0.0000 -1.2375 24.9231 14.0469 -39.0955 0.0000
|
||
9 C :pz -0.6739 0.0000 2.4304 2.0511 0.7999 -0.7052 -0.0000
|
||
10 C :dxx -0.0015 -0.1941 0.0287 -0.0660 -0.0637 -0.0383 0.0812
|
||
11 C :dyy -0.0015 0.1941 0.0287 -0.0660 -0.0637 -0.0383 -0.0812
|
||
12 C :dzz 0.1056 -0.0000 0.0496 -0.1345 -0.1176 -0.1566 0.0000
|
||
13 C :dxx 0.0423 0.9638 -1.2456 1.4521 0.5984 0.4516 0.0121
|
||
14 C :dyy 0.0423 -0.9638 -1.2456 1.4521 0.5984 0.4516 -0.0121
|
||
15 C :dzz -0.6223 0.0000 1.7561 -0.2532 2.0054 0.2880 -0.0000
|
||
16 C :dxx 2.1421 -0.6762 -2.4979 5.3287 1.1347 -2.3267 0.5996
|
||
17 C :dyy 2.1421 0.6762 -2.4979 5.3287 1.1347 -2.3267 -0.5996
|
||
18 C :dzz 3.0572 -0.0000 0.0724 5.9731 4.4964 -5.4341 -0.0000
|
||
19 C :fxxz -0.0443 -0.0019 -0.1087 0.0910 0.0010 0.1369 0.0802
|
||
20 C :fyyz -0.0443 0.0019 -0.1087 0.0910 0.0010 0.1369 -0.0802
|
||
21 C :fzzz -0.0717 0.0000 0.0101 0.0561 0.0867 0.1517 -0.0000
|
||
22 C :fxxz -1.1600 -0.0649 0.7812 -2.4935 -0.7980 2.3237 0.3275
|
||
23 C :fyyz -1.1600 0.0649 0.7812 -2.4935 -0.7980 2.3237 -0.3275
|
||
24 C :fzzz -1.2137 0.0000 1.2479 -2.4691 -0.3729 2.2437 -0.0000
|
||
25 C :g500 0.0017 -0.0926 0.0432 -0.0681 -0.0294 -0.0268 0.0266
|
||
26 C :g500 0.0034 -0.0000 0.0864 -0.1363 -0.0587 -0.0536 -0.0000
|
||
27 C :g500 0.0853 -0.1002 -0.0728 -0.0143 -0.1268 -0.1334 0.0880
|
||
28 C :g500 0.0017 0.0926 0.0432 -0.0681 -0.0294 -0.0268 -0.0266
|
||
29 C :g500 0.0853 0.1002 -0.0728 -0.0143 -0.1268 -0.1334 -0.0880
|
||
30 C :g500 0.0699 -0.0000 -0.0819 0.0628 -0.0577 -0.0879 0.0000
|
||
31 O :s 0.0212 0.0000 -0.0522 -0.0620 0.0925 -0.0373 -0.0000
|
||
32 O :s 0.1055 0.0000 0.0979 -0.0027 0.2420 -0.0544 -0.0000
|
||
33 O :s 0.0266 0.0000 -1.4105 2.0675 -2.1151 0.7700 0.0000
|
||
34 O :s -3.2087 -0.0000 -13.1272 16.4930 -5.1162 13.8218 0.0000
|
||
35 O :s -26.9679 0.0000 -0.8815 -51.9436 -4.0195 44.6492 -0.0000
|
||
36 O :pz -0.2332 -0.0000 0.0859 0.1097 -0.1428 -0.4596 0.0000
|
||
37 O :pz -0.4409 0.0000 0.0448 0.2983 0.7531 0.8304 -0.0000
|
||
38 O :pz 4.1340 -0.0000 6.2256 -9.7303 -4.8936 -10.3414 -0.0000
|
||
39 O :pz 8.2939 -0.0000 -3.7157 8.0439 -1.4089 -8.5048 0.0000
|
||
40 O :dxx -0.0099 -0.0004 0.0170 0.0236 -0.0433 0.0163 -0.0426
|
||
41 O :dyy -0.0099 0.0004 0.0170 0.0236 -0.0433 0.0163 0.0426
|
||
42 O :dzz -0.0032 0.0000 0.0391 0.0234 -0.0190 0.0109 -0.0000
|
||
43 O :dxx -0.0181 -0.0176 0.0151 0.0443 -0.1273 0.0323 0.0396
|
||
44 O :dyy -0.0181 0.0176 0.0151 0.0443 -0.1273 0.0323 -0.0396
|
||
45 O :dzz -0.0517 0.0000 -0.6082 0.8457 -0.0481 0.4019 0.0000
|
||
46 O :dxx -0.0543 0.0760 -0.8258 2.6758 -1.7452 1.0047 -1.1465
|
||
47 O :dyy -0.0543 -0.0760 -0.8258 2.6758 -1.7452 1.0047 1.1465
|
||
48 O :dzz -0.8480 0.0000 -0.3790 3.7094 -0.4117 2.2365 0.0000
|
||
49 O :fxxz -0.0109 0.0031 -0.0196 0.0165 0.0191 0.0325 0.0069
|
||
50 O :fyyz -0.0109 -0.0031 -0.0196 0.0165 0.0191 0.0325 -0.0069
|
||
51 O :fzzz 0.0045 0.0000 0.0064 -0.0266 -0.0047 -0.0146 -0.0000
|
||
52 O :fxxz -0.1441 -0.0217 -0.4662 0.6331 0.3628 0.4242 0.2222
|
||
53 O :fyyz -0.1441 0.0217 -0.4662 0.6331 0.3628 0.4242 -0.2222
|
||
54 O :fzzz -0.1186 0.0000 -0.4212 0.4241 0.2110 0.3939 0.0000
|
||
55 O :g500 -0.0035 0.0017 0.0029 0.0075 -0.0178 0.0098 -0.0123
|
||
56 O :g500 -0.0071 -0.0000 0.0058 0.0150 -0.0356 0.0196 0.0000
|
||
57 O :g500 0.0006 0.0011 0.0276 0.0112 -0.0222 -0.0076 -0.0363
|
||
58 O :g500 -0.0035 -0.0017 0.0029 0.0075 -0.0178 0.0098 0.0123
|
||
59 O :g500 0.0006 -0.0011 0.0276 0.0112 -0.0222 -0.0076 0.0363
|
||
60 O :g500 -0.0053 0.0000 0.0227 0.0100 0.0078 0.0027 -0.0000
|
||
|
||
Orbital 15
|
||
1 C :s -0.1043
|
||
2 C :s -0.5129
|
||
3 C :s 4.6109
|
||
4 C :s -19.4616
|
||
5 C :s -3.1767
|
||
6 C :pz -0.0337
|
||
7 C :pz -8.3432
|
||
8 C :pz -1.7955
|
||
9 C :pz -1.5855
|
||
10 C :dxx -0.0776
|
||
11 C :dyy -0.0776
|
||
12 C :dzz 0.4527
|
||
13 C :dxx 1.7382
|
||
14 C :dyy 1.7382
|
||
15 C :dzz -6.3058
|
||
16 C :dxx 2.1806
|
||
17 C :dyy 2.1806
|
||
18 C :dzz -1.2947
|
||
19 C :fxxz 0.0668
|
||
20 C :fyyz 0.0668
|
||
21 C :fzzz -0.1796
|
||
22 C :fxxz -1.3960
|
||
23 C :fyyz -1.3960
|
||
24 C :fzzz -2.3575
|
||
25 C :g500 -0.0550
|
||
26 C :g500 -0.1100
|
||
27 C :g500 0.3779
|
||
28 C :g500 -0.0550
|
||
29 C :g500 0.3779
|
||
30 C :g500 0.3760
|
||
31 O :s 0.0171
|
||
32 O :s 0.3052
|
||
33 O :s 3.5611
|
||
34 O :s 21.9131
|
||
35 O :s -4.0400
|
||
37 O :pz -0.6938
|
||
38 O :pz -2.2358
|
||
39 O :pz 4.5522
|
||
40 O :dxx 0.0117
|
||
41 O :dyy 0.0117
|
||
42 O :dzz -0.0335
|
||
43 O :dxx 0.0970
|
||
44 O :dyy 0.0970
|
||
45 O :dzz 0.6350
|
||
46 O :dxx 3.0312
|
||
47 O :dyy 3.0312
|
||
48 O :dzz -0.9250
|
||
51 O :fzzz 0.0156
|
||
52 O :fxxz 0.3407
|
||
53 O :fyyz 0.3407
|
||
54 O :fzzz 0.5669
|
||
56 O :g500 0.0125
|
||
60 O :g500 -0.0306
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px 0.8447 0.0798 0.3606 0.2387 0.2910 1.1892 0.1863
|
||
2 C :px -0.1623 -1.1058 -0.6479 -2.1491 0.5478 2.7823 -6.4288
|
||
3 C :px -0.2327 2.1732 5.6775 0.9716 -10.8537 -10.8224 4.1960
|
||
4 C :px -0.2022 -2.0232 0.5355 -2.5266 -0.6804 0.3437 -1.8498
|
||
5 C :dxz 0.0514 -0.0145 -0.0472 -0.1325 -0.3385 0.1893 -0.1238
|
||
6 C :dxz -0.1015 -0.3068 0.4926 -0.8388 0.2297 -0.4787 -2.4331
|
||
7 C :dxz 0.0198 -0.3816 0.5676 -1.9396 -3.4667 0.1912 -1.7370
|
||
8 C :fxxx 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
|
||
9 C :fxyy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
|
||
10 C :fxzz 0.0088 -0.0290 -0.0211 -0.0646 -0.0527 0.0980 -0.1055
|
||
11 C :fxxx -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
|
||
12 C :fxyy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
|
||
13 C :fxzz -0.0105 -0.3882 -0.3756 -0.6820 0.3157 1.2540 -1.5520
|
||
14 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
|
||
15 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
|
||
16 C :g500 0.0119 0.0027 -0.0254 -0.0161 -0.1479 0.0769 0.0645
|
||
17 O :px 0.8883 0.2395 -0.0616 -0.5204 0.4424 -0.3074 0.5092
|
||
18 O :px -0.0231 0.0202 -0.2848 0.1027 -1.1303 0.6650 0.5272
|
||
19 O :px -0.0597 0.7566 0.3451 2.3609 7.9787 -3.5576 4.0891
|
||
20 O :px -0.1497 0.9663 -3.2121 4.2474 3.7693 1.5525 3.7278
|
||
21 O :dxz -0.0132 -0.0068 0.0045 -0.0207 0.0187 -0.0405 -0.0883
|
||
22 O :dxz -0.0580 -0.0682 -0.0691 -0.1172 -0.4003 0.2115 -0.2000
|
||
23 O :dxz -0.0358 -0.3369 0.4542 -1.2268 -0.6798 -0.3368 -4.0341
|
||
24 O :fxxx -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
|
||
25 O :fxyy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
|
||
26 O :fxzz 0.0080 0.0094 -0.0007 0.0189 0.0185 -0.0091 0.0494
|
||
27 O :fxxx 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
|
||
28 O :fxyy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
|
||
29 O :fxzz 0.0069 0.0360 -0.1724 0.1321 -0.5561 0.3626 0.6615
|
||
30 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
|
||
31 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
|
||
32 O :g500 0.0001 -0.0072 0.0103 -0.0262 -0.0012 -0.0095 -0.0883
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px 0.0000 -0.4900 -0.6949 0.8191
|
||
2 C :px 0.0000 0.8607 1.5691 -5.6949
|
||
3 C :px -0.0000 0.9868 -14.5011 1.6507
|
||
4 C :px -0.0000 0.7565 0.3665 -0.5066
|
||
5 C :dxz -0.0000 0.3342 -0.8061 -1.0111
|
||
6 C :dxz 0.0000 -0.2617 3.5874 0.6568
|
||
7 C :dxz -0.0000 2.3351 -1.7538 -1.3464
|
||
8 C :fxxx 0.0207 0.0057 0.1369 0.1137
|
||
9 C :fxyy -0.0622 0.0057 0.1369 0.1137
|
||
10 C :fxzz 0.0000 0.1899 0.1287 -0.2503
|
||
11 C :fxxx -0.2244 0.0902 1.6640 -1.0620
|
||
12 C :fxyy 0.6732 0.0902 1.6640 -1.0620
|
||
13 C :fxzz 0.0000 1.7502 1.7483 -0.4817
|
||
14 C :g500 -0.0125 0.0779 -0.3349 -0.2206
|
||
15 C :g500 0.0374 0.0779 -0.3349 -0.2206
|
||
16 C :g500 -0.0000 0.2668 -0.3088 -0.2403
|
||
17 O :px 0.0000 0.4598 -0.1308 -0.3168
|
||
18 O :px -0.0000 0.8464 -1.3309 -4.2731
|
||
19 O :px -0.0000 -9.2762 5.5809 20.9257
|
||
20 O :px 0.0000 -1.5256 2.4107 0.5442
|
||
21 O :dxz 0.0000 -0.0332 -0.0061 0.0166
|
||
22 O :dxz 0.0000 0.6350 0.0440 -1.0668
|
||
23 O :dxz 0.0000 -0.3506 -1.4166 -3.3842
|
||
24 O :fxxx -0.0028 0.0231 -0.0185 -0.0636
|
||
25 O :fxyy 0.0083 0.0231 -0.0185 -0.0636
|
||
26 O :fxzz -0.0000 -0.0207 0.0005 0.0581
|
||
27 O :fxxx 0.0195 0.5782 -0.5801 -1.9940
|
||
28 O :fxyy -0.0586 0.5782 -0.5801 -1.9940
|
||
29 O :fxzz -0.0000 0.8660 -0.3960 -1.4417
|
||
30 O :g500 -0.0024 -0.0205 -0.0029 0.0301
|
||
31 O :g500 0.0073 -0.0205 -0.0029 0.0301
|
||
32 O :g500 0.0000 -0.0359 -0.0460 -0.0510
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py 0.8447 0.0798 0.3606 0.2387 0.2910 1.1892 0.1863
|
||
2 C :py -0.1623 -1.1058 -0.6479 -2.1491 0.5478 2.7823 -6.4288
|
||
3 C :py -0.2327 2.1732 5.6775 0.9716 -10.8537 -10.8224 4.1960
|
||
4 C :py -0.2022 -2.0232 0.5355 -2.5266 -0.6804 0.3437 -1.8498
|
||
5 C :dyz 0.0514 -0.0145 -0.0472 -0.1325 -0.3385 0.1893 -0.1238
|
||
6 C :dyz -0.1015 -0.3068 0.4926 -0.8388 0.2297 -0.4787 -2.4331
|
||
7 C :dyz 0.0198 -0.3816 0.5676 -1.9396 -3.4667 0.1912 -1.7370
|
||
8 C :fxxy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
|
||
9 C :fyyy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
|
||
10 C :fyzz 0.0088 -0.0290 -0.0211 -0.0646 -0.0527 0.0980 -0.1055
|
||
11 C :fxxy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
|
||
12 C :fyyy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
|
||
13 C :fyzz -0.0105 -0.3882 -0.3756 -0.6820 0.3157 1.2540 -1.5520
|
||
14 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
|
||
15 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
|
||
16 C :g500 0.0119 0.0027 -0.0254 -0.0161 -0.1479 0.0769 0.0645
|
||
17 O :py 0.8883 0.2395 -0.0616 -0.5204 0.4424 -0.3074 0.5092
|
||
18 O :py -0.0231 0.0202 -0.2848 0.1027 -1.1303 0.6650 0.5272
|
||
19 O :py -0.0597 0.7566 0.3451 2.3609 7.9787 -3.5576 4.0891
|
||
20 O :py -0.1497 0.9663 -3.2121 4.2474 3.7693 1.5525 3.7278
|
||
21 O :dyz -0.0132 -0.0068 0.0045 -0.0207 0.0187 -0.0405 -0.0883
|
||
22 O :dyz -0.0580 -0.0682 -0.0691 -0.1172 -0.4003 0.2115 -0.2000
|
||
23 O :dyz -0.0358 -0.3369 0.4542 -1.2268 -0.6798 -0.3368 -4.0341
|
||
24 O :fxxy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
|
||
25 O :fyyy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
|
||
26 O :fyzz 0.0080 0.0094 -0.0007 0.0189 0.0185 -0.0091 0.0494
|
||
27 O :fxxy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
|
||
28 O :fyyy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
|
||
29 O :fyzz 0.0069 0.0360 -0.1724 0.1321 -0.5561 0.3626 0.6615
|
||
30 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
|
||
31 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
|
||
32 O :g500 0.0001 -0.0072 0.0103 -0.0262 -0.0012 -0.0095 -0.0883
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py 0.0000 -0.4900 -0.6949 0.8191
|
||
2 C :py -0.0000 0.8607 1.5691 -5.6949
|
||
3 C :py -0.0000 0.9868 -14.5011 1.6507
|
||
4 C :py -0.0000 0.7565 0.3665 -0.5066
|
||
5 C :dyz 0.0000 0.3342 -0.8061 -1.0111
|
||
6 C :dyz -0.0000 -0.2617 3.5874 0.6568
|
||
7 C :dyz -0.0000 2.3351 -1.7538 -1.3464
|
||
8 C :fxxy -0.0622 0.0057 0.1369 0.1137
|
||
9 C :fyyy 0.0207 0.0057 0.1369 0.1137
|
||
10 C :fyzz -0.0000 0.1899 0.1287 -0.2503
|
||
11 C :fxxy 0.6732 0.0902 1.6640 -1.0620
|
||
12 C :fyyy -0.2244 0.0902 1.6640 -1.0620
|
||
13 C :fyzz 0.0000 1.7502 1.7483 -0.4817
|
||
14 C :g500 0.0374 0.0779 -0.3349 -0.2206
|
||
15 C :g500 -0.0125 0.0779 -0.3349 -0.2206
|
||
16 C :g500 0.0000 0.2668 -0.3088 -0.2403
|
||
17 O :py 0.0000 0.4598 -0.1308 -0.3168
|
||
18 O :py -0.0000 0.8464 -1.3309 -4.2731
|
||
19 O :py 0.0000 -9.2762 5.5809 20.9257
|
||
20 O :py 0.0000 -1.5256 2.4107 0.5442
|
||
21 O :dyz 0.0000 -0.0332 -0.0061 0.0166
|
||
22 O :dyz -0.0000 0.6350 0.0440 -1.0668
|
||
23 O :dyz -0.0000 -0.3506 -1.4166 -3.3842
|
||
24 O :fxxy 0.0083 0.0231 -0.0185 -0.0636
|
||
25 O :fyyy -0.0028 0.0231 -0.0185 -0.0636
|
||
26 O :fyzz 0.0000 -0.0207 0.0005 0.0581
|
||
27 O :fxxy -0.0586 0.5782 -0.5801 -1.9940
|
||
28 O :fyyy 0.0195 0.5782 -0.5801 -1.9940
|
||
29 O :fyzz -0.0000 0.8660 -0.3960 -1.4417
|
||
30 O :g500 0.0073 -0.0205 -0.0029 0.0301
|
||
31 O :g500 -0.0024 -0.0205 -0.0029 0.0301
|
||
32 O :g500 -0.0000 -0.0359 -0.0460 -0.0510
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy 0.3882 -0.1624 1.1192 0.3883 -2.3157 -1.1885 -0.9802
|
||
2 C :dxy -1.9276 -0.0242 -7.3629 -4.6560 10.1375 8.8742 1.5013
|
||
3 C :dxy 1.3525 -1.1993 0.8001 -0.7220 -1.0376 0.0855 -0.5889
|
||
4 C :fxyz 0.0039 -0.1603 -0.1508 -0.2721 -0.1908 0.6672 -0.1725
|
||
5 C :fxyz 0.1299 -0.6551 -0.0223 -2.6140 0.1093 1.2266 -1.4340
|
||
6 C :g500 0.1852 -0.0531 0.6072 0.2793 -1.0825 -0.7370 -0.4079
|
||
7 C :g500 0.1852 -0.0531 0.6072 0.2793 -1.0825 -0.7370 -0.4079
|
||
8 C :g500 0.2005 -0.1760 0.5575 -0.0230 -1.1795 -0.3697 -0.5894
|
||
9 O :dxy 0.0009 0.0853 0.0252 0.0311 -0.0011 -0.0698 0.1452
|
||
10 O :dxy 0.0352 -0.0791 -0.0634 0.1426 -0.4250 0.1890 0.4522
|
||
11 O :dxy -0.1520 2.2930 0.9430 3.3812 0.4374 -2.7820 1.8188
|
||
12 O :fxyz -0.0061 -0.0138 -0.0239 -0.0205 0.0308 0.0568 0.0333
|
||
13 O :fxyz 0.0433 -0.4444 -0.1894 -0.8941 -0.4972 1.9024 -1.8472
|
||
14 O :g500 -0.0034 0.0246 0.0053 0.0390 0.0036 -0.0276 0.1064
|
||
15 O :g500 -0.0034 0.0246 0.0053 0.0390 0.0036 -0.0276 0.1064
|
||
16 O :g500 -0.0022 0.0726 0.0514 0.1143 0.0284 -0.2056 0.1600
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 0.0369 -0.5277
|
||
2 C :dxy -0.0000 -1.6914 8.4590
|
||
3 C :dxy -0.0000 -0.2956 -0.4575
|
||
4 C :fxyz -0.0000 -0.0703 -0.2899
|
||
5 C :fxyz -0.0000 -1.2754 0.2059
|
||
6 C :g500 -0.2890 0.2005 -0.9989
|
||
7 C :g500 0.2890 0.2005 -0.9989
|
||
8 C :g500 -0.0000 -0.9824 -1.0027
|
||
9 O :dxy -0.0000 0.1040 0.0699
|
||
10 O :dxy 0.0000 0.6164 -0.0514
|
||
11 O :dxy 0.0000 1.2698 -0.2429
|
||
12 O :fxyz -0.0000 -0.1514 -0.0622
|
||
13 O :fxyz -0.0000 -0.2765 -0.0040
|
||
14 O :g500 0.0009 0.0818 0.0160
|
||
15 O :g500 -0.0009 0.0818 0.0160
|
||
16 O :g500 -0.0000 0.1382 0.0866
|
||
|
||
Total CPU time used in SIRIUS : 2.65 seconds
|
||
Total wall time used in SIRIUS : 0.95 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 13:54:39 2020
|
||
Host name : nazare040.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -111.1171707262032413
|
||
Iter. 1: Coupled cluster CC2 energy : -111.1171520591076529
|
||
Iter. 2: Coupled cluster CC2 energy : -111.1184826233046721
|
||
Iter. 3: Coupled cluster CC2 energy : -111.1185801593032494
|
||
Iter. 4: Coupled cluster CC2 energy : -111.1185397592353183
|
||
Iter. 5: Coupled cluster CC2 energy : -111.1185395500025948
|
||
Iter. 6: Coupled cluster CC2 energy : -111.1185411073879834
|
||
Iter. 7: Coupled cluster CC2 energy : -111.1185411024287077
|
||
|
||
CC2 energy converged to within 0.10D-07 is -111.118541102429
|
||
Final 2-norm of the CC vector function: 7.12826741D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -110.6981592253
|
||
|
||
Total MP2 energy: -111.1171707262
|
||
|
||
Total CC2 energy: -111.1185411024
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
Start vector guessed from diagonal
|
||
... selected element no.222
|
||
Start vector guessed from diagonal
|
||
... selected element no.223
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4202484153 11.4355410934
|
||
2 0.4712872910 12.8243795475
|
||
3 0.6130076293 16.6807861252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.698292687091680
|
||
@@ 1 2 -110.647253811471643
|
||
@@ 1 3 -110.505533473103924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0249 %
|
||
|
||
Double Excitation Contribution : 2.9751 %
|
||
|
||
||T1||/||T2|| : 5.7108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.977772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.062297 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072184 |
|
||
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.034612 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.036362 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.040771 |
|
||
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.036917 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.040771 |
|
||
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.036917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.197002
|
||
|
||
Printed all double excitations greater than 0.034497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5260 %
|
||
|
||
Double Excitation Contribution : 2.4740 %
|
||
|
||
||T1||/||T2|| : 6.2786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.973498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.047345 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088388 |
|
||
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.037329 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.033148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.197510
|
||
|
||
Printed all double excitations greater than 0.031458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8003 %
|
||
|
||
Double Excitation Contribution : 3.1997 %
|
||
|
||
||T1||/||T2|| : 5.5003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 223 | | 0.963976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.049651 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.087600 |
|
||
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.042025 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.044552 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.040031 |
|
||
| 2 1 2 1 | 5 3 1 5 | 280 223 | 39283 | 0.036236 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.040031 |
|
||
| 3 1 3 1 | 5 3 1 5 | 311 223 | 48428 | 0.036236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.196774
|
||
|
||
Printed all double excitations greater than 0.035775
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
Start vector guessed from diagonal
|
||
... selected element no.222
|
||
Start vector guessed from diagonal
|
||
... selected element no.223
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3904789643 10.6254731238
|
||
2 0.4369636674 11.8903862387
|
||
3 0.5924634145 16.1217496014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.728062138116186
|
||
@@ 1 2 -110.681577435053342
|
||
@@ 1 3 -110.526077687962058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1370 % / 0.4363 %
|
||
|
||
||T1||/||T2|| : 13.1701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.845902 |
|
||
| 1 1 | 2 5 | 222 | | -0.495907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.020281 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.017711 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015810 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.015142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1483 % / 0.5865 %
|
||
|
||
||T1||/||T2|| : 11.6221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.495454 |
|
||
| 1 1 | 2 5 | 222 | | 0.833440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041828 |
|
||
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.019212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.017145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2299 % / 0.6545 %
|
||
|
||
||T1||/||T2|| : 10.5863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 166 | | 0.478508 |
|
||
| 1 1 | 3 5 | 223 | | 0.832921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025113 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.199114
|
||
|
||
|
||
Printed all double excitations greater than 0.018809
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4084070631 11.1133215076
|
||
2 0.5764466549 15.6859114017
|
||
3 0.6436674490 17.5150822583
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.710134039345391
|
||
@@ 2 2 -110.542094447577441
|
||
@@ 2 3 -110.474873653424638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6706 %
|
||
|
||
Double Excitation Contribution : 3.3294 %
|
||
|
||
||T1||/||T2|| : 5.3885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.975726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.074546 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.092347 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.038101 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.051890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.196642
|
||
|
||
Printed all double excitations greater than 0.036493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5130 %
|
||
|
||
Double Excitation Contribution : 2.4870 %
|
||
|
||
||T1||/||T2|| : 6.2617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 126 | | 0.964437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.039060 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.047757 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.046097 |
|
||
| 2 1 1 1 | 19 23 5 4 | 143 188 | 42405 | 0.032385 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.034340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.197497
|
||
|
||
Printed all double excitations greater than 0.031540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6020 %
|
||
|
||
Double Excitation Contribution : 4.3980 %
|
||
|
||
||T1||/||T2|| : 4.6623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.954630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.067239 |
|
||
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.043801 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.044266 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057818 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.050369 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.059711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.195553
|
||
|
||
Printed all double excitations greater than 0.041943
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3747105334 10.1963922932
|
||
2 0.5147623839 14.0073970048
|
||
3 0.6364233890 17.3179613594
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.743830568979462
|
||
@@ 2 2 -110.603778718541435
|
||
@@ 2 3 -110.482117713387282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 0.4585 %
|
||
|
||
||T1||/||T2|| : 13.2313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.925815 |
|
||
| 2 1 | 2 5 | 126 | | -0.268810 |
|
||
| 2 1 | 3 5 | 127 | | -0.248651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.019659 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.029841 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199431
|
||
|
||
|
||
Printed all double excitations greater than 0.015073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 0.5296 %
|
||
|
||
||T1||/||T2|| : 12.1051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.326400 |
|
||
| 2 1 | 2 5 | 126 | | 0.876918 |
|
||
| 2 1 | 3 5 | 127 | | 0.285142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.023766 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4658 % / 1.0658 %
|
||
|
||
||T1||/||T2|| : 8.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.953235 |
|
||
| 2 1 | 3 4 | 96 | | -0.228262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031392 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.025282 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028633 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.024848 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.028838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198462
|
||
|
||
|
||
Printed all double excitations greater than 0.024752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4084070631 11.1133215076
|
||
2 0.5764466549 15.6859114017
|
||
3 0.6436674490 17.5150822583
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.710134039345434
|
||
@@ 3 2 -110.542094447577057
|
||
@@ 3 3 -110.474873653424680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6706 %
|
||
|
||
Double Excitation Contribution : 3.3294 %
|
||
|
||
||T1||/||T2|| : 5.3885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.975726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.074546 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.092347 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.038101 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.051890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.196642
|
||
|
||
Printed all double excitations greater than 0.036493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5130 %
|
||
|
||
Double Excitation Contribution : 2.4870 %
|
||
|
||
||T1||/||T2|| : 6.2617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 126 | | 0.964437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.039060 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.047757 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.034340 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.046097 |
|
||
| 1 1 3 1 | 3 23 1 4 | 174 188 | 42436 | 0.032385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.197497
|
||
|
||
Printed all double excitations greater than 0.031540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6020 %
|
||
|
||
Double Excitation Contribution : 4.3980 %
|
||
|
||
||T1||/||T2|| : 4.6623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.954630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.067239 |
|
||
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.043801 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050369 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.059711 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.044266 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.057818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.195553
|
||
|
||
Printed all double excitations greater than 0.041943
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3747105334 10.1963922932
|
||
2 0.5147623839 14.0073970048
|
||
3 0.6364233890 17.3179613594
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.743830568979448
|
||
@@ 3 2 -110.603778718541349
|
||
@@ 3 3 -110.482117713387325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 0.4585 %
|
||
|
||
||T1||/||T2|| : 13.2313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.925815 |
|
||
| 3 1 | 2 5 | 126 | | -0.268810 |
|
||
| 3 1 | 3 5 | 127 | | -0.248651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.019659 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.029841 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199431
|
||
|
||
|
||
Printed all double excitations greater than 0.015073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 0.5296 %
|
||
|
||
||T1||/||T2|| : 12.1051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.326400 |
|
||
| 3 1 | 2 5 | 126 | | 0.876918 |
|
||
| 3 1 | 3 5 | 127 | | 0.285142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.023766 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4658 % / 1.0658 %
|
||
|
||
||T1||/||T2|| : 8.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.953235 |
|
||
| 3 1 | 3 4 | 96 | | -0.228262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031392 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.024848 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028838 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028633 |
|
||
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.025282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198462
|
||
|
||
|
||
Printed all double excitations greater than 0.024752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7094686514 19.3056240592
|
||
2 0.8743743394 23.7929360919
|
||
3 0.8761325857 23.8407804085
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -110.409072450990905
|
||
@@ 4 2 -110.244166763060989
|
||
@@ 4 3 -110.242408516723671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9069 %
|
||
|
||
Double Excitation Contribution : 3.0931 %
|
||
|
||
||T1||/||T2|| : 5.5973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.981850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.049430 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.058938 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.061115 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.045294 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.043265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.196883
|
||
|
||
Printed all double excitations greater than 0.035175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0367 %
|
||
|
||
Double Excitation Contribution : 3.9633 %
|
||
|
||
||T1||/||T2|| : 4.9225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.670158 |
|
||
| 3 2 | 1 1 | 81 | | 0.670158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.042099 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.042099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.195997
|
||
|
||
Printed all double excitations greater than 0.039816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2562 %
|
||
|
||
Double Excitation Contribution : 3.7438 %
|
||
|
||
||T1||/||T2|| : 5.0706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.667969 |
|
||
| 3 2 | 1 1 | 81 | | -0.667969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.041894 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.041894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.196220
|
||
|
||
Printed all double excitations greater than 0.038698
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6911757072 18.8078477261
|
||
2 0.8658045372 23.5597399121
|
||
3 0.8763383382 23.8463792180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -110.427365395196517
|
||
@@ 4 2 -110.252736565242444
|
||
@@ 4 3 -110.242202764255012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1135 % / 0.4764 %
|
||
|
||
||T1||/||T2|| : 12.9817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.988816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.021322 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027654 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.016281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.015361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3970 % / 0.8784 %
|
||
|
||
||T1||/||T2|| : 8.7984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.662565 |
|
||
| 3 2 | 1 1 | 81 | | 0.662565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.004689 |
|
||
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.005539 |
|
||
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | 0.005369 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004689 |
|
||
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.005539 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009137 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.007902 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.009137 |
|
||
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | -0.005369 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.007902 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005564 |
|
||
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | 0.004808 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005761 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.007346 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | -0.005557 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.007346 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | 0.005557 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005761 |
|
||
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | -0.004808 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005564 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.013519 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.015047 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.010679 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.011747 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.004930 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.005397 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.006195 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.006747 |
|
||
| 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.005278 |
|
||
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.005008 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.009791 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.011064 |
|
||
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.004793 |
|
||
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.005287 |
|
||
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.006109 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.014793 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.020368 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005962 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005263 |
|
||
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.009823 |
|
||
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.013583 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.007402 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008126 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006098 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007947 |
|
||
| 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | 0.004816 |
|
||
| 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004689 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012807 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012917 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014726 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.007992 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.008014 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.007869 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.007951 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005138 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.006018 |
|
||
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005354 |
|
||
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.009823 |
|
||
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.013583 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.007402 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008126 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006098 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007947 |
|
||
| 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | 0.004816 |
|
||
| 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004689 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012807 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014726 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.008014 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007951 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012917 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.007992 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005138 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.006018 |
|
||
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | 0.005354 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.013519 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.015047 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.010679 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.011747 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.004930 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005397 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.006195 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.006747 |
|
||
| 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.005278 |
|
||
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.005008 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.009791 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.011064 |
|
||
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.004793 |
|
||
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.005287 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014241 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016586 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.008312 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009451 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014241 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016586 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.008312 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.009451 |
|
||
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.006109 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.014793 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.020368 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005962 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005263 |
|
||
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.007869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.004517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4325 % / 0.9787 %
|
||
|
||
||T1||/||T2|| : 8.3585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.675703 |
|
||
| 3 2 | 1 1 | 81 | | -0.675703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005702 |
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004857 |
|
||
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | -0.005702 |
|
||
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.005846 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004857 |
|
||
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.005702 |
|
||
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005995 |
|
||
| 3 2 1 1 | 3 1 3 5 | 65 125 | (+) 28089 | -0.005011 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.014560 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010358 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.009645 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010358 |
|
||
| 3 2 1 1 | 1 3 3 5 | 63 127 | (+) 28539 | -0.005011 |
|
||
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | -0.005846 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.009645 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.005737 |
|
||
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004903 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005737 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005737 |
|
||
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | -0.004903 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005737 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.014034 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.015643 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.011052 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.012170 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005145 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005617 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.006425 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006989 |
|
||
| 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | 0.005460 |
|
||
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | -0.005191 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.010095 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011431 |
|
||
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.004932 |
|
||
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.005447 |
|
||
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.006305 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.015410 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.021186 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006231 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005472 |
|
||
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010260 |
|
||
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.014014 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.007619 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.008380 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006378 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.008168 |
|
||
| 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | -0.004940 |
|
||
| 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | 0.004787 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013919 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.014016 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015226 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.008726 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.008324 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008252 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008022 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005301 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.006209 |
|
||
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005514 |
|
||
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010260 |
|
||
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.014014 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.007619 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008380 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006378 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008168 |
|
||
| 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | 0.004940 |
|
||
| 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004787 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013919 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.015226 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.008324 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008022 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.014016 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.008726 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005301 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.006209 |
|
||
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | -0.005514 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.014034 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.015643 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.011052 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.012170 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.005145 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005617 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.006425 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.006989 |
|
||
| 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.005460 |
|
||
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.005191 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.010095 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.011431 |
|
||
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.004932 |
|
||
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.005447 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.016841 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.017514 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.008681 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009759 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.016841 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.017514 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.008681 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009759 |
|
||
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.006305 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.015410 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.021186 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006231 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005472 |
|
||
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.198584
|
||
|
||
|
||
Printed all double excitations greater than 0.004752
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -111.1185411024287077
|
||
Iter. 1: Coupled cluster CCSD energy : -111.1248082979301159
|
||
Iter. 2: Coupled cluster CCSD energy : -111.1289291756065438
|
||
Iter. 3: Coupled cluster CCSD energy : -111.1288621052342904
|
||
Iter. 4: Coupled cluster CCSD energy : -111.1288063158221746
|
||
Iter. 5: Coupled cluster CCSD energy : -111.1288137677277064
|
||
Iter. 6: Coupled cluster CCSD energy : -111.1288140572415557
|
||
Iter. 7: Coupled cluster CCSD energy : -111.1288137672276406
|
||
Iter. 8: Coupled cluster CCSD energy : -111.1288137590143918
|
||
|
||
CCSD energy converged to within 0.10D-07 is -111.128813759014
|
||
Final 2-norm of the CC vector function: 2.57442412D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -110.6981592253
|
||
|
||
Total RSTAR energy: -111.1185411024
|
||
|
||
Total CCSD energy: -111.1288137590
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4195815453 11.4173946371
|
||
2 0.4686075412 12.7514598462
|
||
3 0.6117526036 16.6466351384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.709232213694150
|
||
@@ 1 2 -110.660206217852917
|
||
@@ 1 3 -110.517061155400512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1247 %
|
||
|
||
Double Excitation Contribution : 3.8753 %
|
||
|
||
||T1||/||T2|| : 4.9804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.972774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.063973 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085408 |
|
||
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.046005 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.049348 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.039708 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.043023 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.043023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196086
|
||
|
||
Printed all double excitations greater than 0.039372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3843 %
|
||
|
||
Double Excitation Contribution : 3.6157 %
|
||
|
||
||T1||/||T2|| : 5.1630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.966754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.059715 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.103272 |
|
||
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.059246 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.051688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196351
|
||
|
||
Printed all double excitations greater than 0.038030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8297 %
|
||
|
||
Double Excitation Contribution : 4.1703 %
|
||
|
||
||T1||/||T2|| : 4.7937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 223 | | 0.959026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.053935 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099499 |
|
||
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.055537 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.051963 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.042385 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.042385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195785
|
||
|
||
Printed all double excitations greater than 0.040843
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3902529108 10.6193218944
|
||
2 0.4362451784 11.8708351595
|
||
3 0.5924423868 16.1211774104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.738560848229810
|
||
@@ 1 2 -110.692568580602526
|
||
@@ 1 3 -110.536371372182288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1316 % / 0.5823 %
|
||
|
||
||T1||/||T2|| : 11.7932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.847115 |
|
||
| 1 1 | 2 5 | 222 | | -0.492186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.022128 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020998 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.017512 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.017512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.016898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 0.7883 %
|
||
|
||
||T1||/||T2|| : 10.3797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.490563 |
|
||
| 1 1 | 2 5 | 222 | | 0.833856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.047008 |
|
||
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 0.8294 %
|
||
|
||
||T1||/||T2|| : 9.8392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 166 | | 0.383154 |
|
||
| 1 1 | 3 5 | 223 | | 0.877442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.028629 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.033714 |
|
||
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.021808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.020223
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4060732562 11.0498153905
|
||
2 0.5748948960 15.6436858948
|
||
3 0.6513958661 17.7253831857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.722740502862209
|
||
@@ 2 2 -110.553918863037040
|
||
@@ 2 3 -110.477417892898430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5403 %
|
||
|
||
Double Excitation Contribution : 4.4597 %
|
||
|
||
||T1||/||T2|| : 4.6285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.969330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.079292 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.106696 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.046822 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.066019 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.045278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195489
|
||
|
||
Printed all double excitations greater than 0.042236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6479 %
|
||
|
||
Double Excitation Contribution : 3.3521 %
|
||
|
||
||T1||/||T2|| : 5.3695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 126 | | 0.959698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.043177 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.058022 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.039443 |
|
||
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.040138 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055513 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.038437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.196619
|
||
|
||
Printed all double excitations greater than 0.036618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6449 %
|
||
|
||
Double Excitation Contribution : 4.3551 %
|
||
|
||
||T1||/||T2|| : 4.6863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.951289 |
|
||
| 2 1 | 3 4 | 96 | | -0.204113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057502 |
|
||
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.051384 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.051451 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.044238 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.054462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195596
|
||
|
||
Printed all double excitations greater than 0.041738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3731482655 10.1538808205
|
||
2 0.5131770497 13.9642578675
|
||
3 0.6430398223 17.4980036678
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.755665493487513
|
||
@@ 2 2 -110.615636709302265
|
||
@@ 2 3 -110.485773936682705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1009 % / 0.6787 %
|
||
|
||
||T1||/||T2|| : 11.2815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.925996 |
|
||
| 2 1 | 2 5 | 126 | | -0.264665 |
|
||
| 2 1 | 3 5 | 127 | | -0.248131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024692 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.037579 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.022961 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.019609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.017659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1396 % / 0.7667 %
|
||
|
||
||T1||/||T2|| : 10.4566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.321390 |
|
||
| 2 1 | 2 5 | 126 | | 0.877259 |
|
||
| 2 1 | 3 5 | 127 | | 0.285314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.029553 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3795 % / 1.0824 %
|
||
|
||
||T1||/||T2|| : 8.2101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.947442 |
|
||
| 2 1 | 3 4 | 96 | | -0.245656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.027053 |
|
||
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025130 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025608 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.025563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198533
|
||
|
||
|
||
Printed all double excitations greater than 0.024182
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4060732562 11.0498153905
|
||
2 0.5748948960 15.6436858948
|
||
3 0.6513958661 17.7253831857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.722740502862138
|
||
@@ 3 2 -110.553918863037623
|
||
@@ 3 3 -110.477417892898387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5403 %
|
||
|
||
Double Excitation Contribution : 4.4597 %
|
||
|
||
||T1||/||T2|| : 4.6285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.969330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.079292 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.106696 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.046822 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.066019 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.045278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195489
|
||
|
||
Printed all double excitations greater than 0.042236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6479 %
|
||
|
||
Double Excitation Contribution : 3.3521 %
|
||
|
||
||T1||/||T2|| : 5.3695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 126 | | 0.959698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.043177 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.058022 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.039443 |
|
||
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.040138 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.038437 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.196619
|
||
|
||
Printed all double excitations greater than 0.036618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6449 %
|
||
|
||
Double Excitation Contribution : 4.3551 %
|
||
|
||
||T1||/||T2|| : 4.6863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.951289 |
|
||
| 3 1 | 3 4 | 96 | | -0.204113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057502 |
|
||
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.051384 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.044238 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054462 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.051451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195596
|
||
|
||
Printed all double excitations greater than 0.041738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3731482655 10.1538808205
|
||
2 0.5131770497 13.9642578674
|
||
3 0.6430398223 17.4980036678
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.755665493487456
|
||
@@ 3 2 -110.615636709302564
|
||
@@ 3 3 -110.485773936682662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1009 % / 0.6787 %
|
||
|
||
||T1||/||T2|| : 11.2815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.925996 |
|
||
| 3 1 | 2 5 | 126 | | -0.264665 |
|
||
| 3 1 | 3 5 | 127 | | -0.248131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024692 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.037579 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.022961 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.019609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.017659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1396 % / 0.7667 %
|
||
|
||
||T1||/||T2|| : 10.4566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.321390 |
|
||
| 3 1 | 2 5 | 126 | | 0.877259 |
|
||
| 3 1 | 3 5 | 127 | | 0.285314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.029553 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3795 % / 1.0824 %
|
||
|
||
||T1||/||T2|| : 8.2101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.947442 |
|
||
| 3 1 | 3 4 | 96 | | -0.245656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.027053 |
|
||
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025130 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025563 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.025608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198533
|
||
|
||
|
||
Printed all double excitations greater than 0.024182
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7038816694 19.1535945453
|
||
2 0.8721885737 23.7334583835
|
||
3 0.8767303977 23.8570477016
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -110.424932089580622
|
||
@@ 4 2 -110.256625185278054
|
||
@@ 4 3 -110.252083361269200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9523 %
|
||
|
||
Double Excitation Contribution : 5.0477 %
|
||
|
||
||T1||/||T2|| : 4.3372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.971946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.059811 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.044961 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.044961 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.070467 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.080684 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054824 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.054652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.194887
|
||
|
||
Printed all double excitations greater than 0.044934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2775 %
|
||
|
||
Double Excitation Contribution : 6.7225 %
|
||
|
||
||T1||/||T2|| : 3.7250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.655211 |
|
||
| 3 2 | 1 1 | 81 | | 0.655211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.084674 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.070877 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.064663 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.070877 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.064663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.193161
|
||
|
||
Printed all double excitations greater than 0.051856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1263 %
|
||
|
||
Double Excitation Contribution : 4.8737 %
|
||
|
||
||T1||/||T2|| : 4.4180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.661585 |
|
||
| 3 2 | 1 1 | 81 | | -0.661585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.053783 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.053783 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.044946 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.044946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
Printed all single excitations greater than 0.195065
|
||
|
||
Printed all double excitations greater than 0.044153
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6871866529 18.6993000357
|
||
2 0.8655089482 23.5516965269
|
||
3 0.8727569182 23.7489238228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -110.441627106127484
|
||
@@ 4 2 -110.263304810805252
|
||
@@ 4 3 -110.256056840822708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1115 % / 0.7902 %
|
||
|
||
||T1||/||T2|| : 10.4833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.987807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.028727 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038610 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.019730 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3377 % / 1.1626 %
|
||
|
||
||T1||/||T2|| : 8.1028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.658806 |
|
||
| 3 2 | 1 1 | 81 | | 0.658806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025417 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9324
|
||
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
|
||
Printed all double excitations greater than 0.024497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3633 % / 2.0050 %
|
||
|
||
||T1||/||T2|| : 6.4207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.665479 |
|
||
| 3 2 | 1 1 | 81 | | -0.665479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.051600 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.041500 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.037634 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.041500 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.037634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.197618
|
||
|
||
|
||
Printed all double excitations greater than 0.030778
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -111.1288137590143918
|
||
Iter. 1: Coupled cluster CC3 energy : -111.1384034143069357
|
||
Iter. 2: Coupled cluster CC3 energy : -111.1385002554369805
|
||
Iter. 3: Coupled cluster CC3 energy : -111.1386578552200177
|
||
Iter. 4: Coupled cluster CC3 energy : -111.1386752140532082
|
||
Iter. 5: Coupled cluster CC3 energy : -111.1386692692783242
|
||
Iter. 6: Coupled cluster CC3 energy : -111.1386697842330165
|
||
Iter. 7: Coupled cluster CC3 energy : -111.1386699173478689
|
||
Iter. 8: Coupled cluster CC3 energy : -111.1386698819050451
|
||
Iter. 9: Coupled cluster CC3 energy : -111.1386698843307101
|
||
|
||
CC3 energy converged to within 0.10D-07 is -111.138669884331
|
||
Final 2-norm of the CC vector function: 1.98673425D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -110.6981592253
|
||
|
||
Total RSTAR energy: -111.1288137590
|
||
|
||
Total CC3 energy: -111.1386698843
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4177584797 11.3677864969
|
||
2 0.4668607488 12.7039272070
|
||
3 0.6099360018 16.5972028872
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.720911404675363
|
||
@@ 1 2 -110.671809135571365
|
||
@@ 1 3 -110.528733882576233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2338 %
|
||
|
||
Double Excitation Contribution : 4.7662 %
|
||
|
||
||T1||/||T2|| : 4.4700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.968322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.074677 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095063 |
|
||
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051263 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050783 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049429 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195176
|
||
|
||
Printed all double excitations greater than 0.043663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8106 %
|
||
|
||
Double Excitation Contribution : 4.1894 %
|
||
|
||
||T1||/||T2|| : 4.7822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.964029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064601 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112252 |
|
||
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.061830 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.054043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.195766
|
||
|
||
Printed all double excitations greater than 0.040936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9476 %
|
||
|
||
Double Excitation Contribution : 5.0524 %
|
||
|
||
||T1||/||T2|| : 4.3350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 223 | | 0.954901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.062126 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111350 |
|
||
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.058485 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.055244 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.048364 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.048364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194882
|
||
|
||
Printed all double excitations greater than 0.044955
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.609936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417758 11.367778
|
||
2 0.466860 12.703907
|
||
3 0.609936 16.597206
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -110.528733751865786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2338 %
|
||
|
||
Double Excitation Contribution : 4.7662 %
|
||
|
||
||T1||/||T2|| : 4.4700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.968322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.074677 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095063 |
|
||
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051263 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050783 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049429 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195176
|
||
|
||
Printed all double excitations greater than 0.043663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8106 %
|
||
|
||
Double Excitation Contribution : 4.1894 %
|
||
|
||
||T1||/||T2|| : 4.7822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.964029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064601 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112252 |
|
||
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.061830 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.054043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.195766
|
||
|
||
Printed all double excitations greater than 0.040936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9476 %
|
||
|
||
Double Excitation Contribution : 5.0524 %
|
||
|
||
||T1||/||T2|| : 4.3350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 223 | | 0.954901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.062126 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111350 |
|
||
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.058485 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.055244 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.048364 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.048364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194882
|
||
|
||
Printed all double excitations greater than 0.044955
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417822 11.369520
|
||
2 0.466888 12.704656
|
||
|
||
Converged root to diff. -0.000028 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -110.671782343455348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2782 %
|
||
|
||
Double Excitation Contribution : 4.7218 %
|
||
|
||
||T1||/||T2|| : 4.4921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.968549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.074062 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094534 |
|
||
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051014 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050737 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049142 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195221
|
||
|
||
Printed all double excitations greater than 0.043459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8373 %
|
||
|
||
Double Excitation Contribution : 4.1627 %
|
||
|
||
||T1||/||T2|| : 4.7982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.964175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064343 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111781 |
|
||
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.061748 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.053970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.195793
|
||
|
||
Printed all double excitations greater than 0.040805
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417844 11.370114
|
||
|
||
Converged root to diff. -0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -110.720825884693298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2921 %
|
||
|
||
Double Excitation Contribution : 4.7079 %
|
||
|
||
||T1||/||T2|| : 4.4990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.968619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.073870 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094365 |
|
||
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.050942 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050722 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049049 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195235
|
||
|
||
Printed all double excitations greater than 0.043395
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.592442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3897133849 10.6046406496
|
||
2 0.4356516609 11.8546847264
|
||
3 0.5913423264 16.0912432438
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.748956499382160
|
||
@@ 1 2 -110.703018223432025
|
||
@@ 1 3 -110.547327557913320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.6992 %
|
||
|
||
||T1||/||T2|| : 10.7158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.851360 |
|
||
| 1 1 | 2 5 | 222 | | -0.483432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025690 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022512 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020119 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1630 % / 0.9497 %
|
||
|
||
||T1||/||T2|| : 9.4268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.472087 |
|
||
| 1 1 | 2 5 | 222 | | 0.843685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053258 |
|
||
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.024314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2430 % / 1.0255 %
|
||
|
||
||T1||/||T2|| : 8.8224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 166 | | 0.367031 |
|
||
| 1 1 | 3 5 | 223 | | 0.884148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.033582 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.038005 |
|
||
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.023087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022525
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389713 10.604619
|
||
2 0.435651 11.854653
|
||
3 0.591341 16.091209
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -110.547328827071965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.6992 %
|
||
|
||
||T1||/||T2|| : 10.7158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.851362 |
|
||
| 1 1 | 2 5 | 222 | | -0.483427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025691 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022512 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020119 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1630 % / 0.9497 %
|
||
|
||
||T1||/||T2|| : 9.4268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.472085 |
|
||
| 1 1 | 2 5 | 222 | | 0.843686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053258 |
|
||
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.024314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2430 % / 1.0255 %
|
||
|
||
||T1||/||T2|| : 8.8224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 166 | | 0.367031 |
|
||
| 1 1 | 3 5 | 223 | | 0.884148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.033582 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.038005 |
|
||
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.023087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022525
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.435651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389729 10.605066
|
||
2 0.435652 11.854690
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -110.703018047136950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1626 % / 0.6938 %
|
||
|
||
||T1||/||T2|| : 10.7595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.851160 |
|
||
| 1 1 | 2 5 | 222 | | -0.483865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025473 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022439 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020002 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199142
|
||
|
||
|
||
Printed all double excitations greater than 0.018508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 0.9415 %
|
||
|
||
||T1||/||T2|| : 9.4690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.473008 |
|
||
| 1 1 | 2 5 | 222 | | 0.843237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.052885 |
|
||
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.024278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021005
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389734 10.605209
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -110.748935625500721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1623 % / 0.6925 %
|
||
|
||
||T1||/||T2|| : 10.7698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.851181 |
|
||
| 1 1 | 2 5 | 222 | | -0.483848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025430 |
|
||
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022424 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.019976 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.019976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199143
|
||
|
||
|
||
Printed all double excitations greater than 0.018491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4045817018 11.0092281311
|
||
2 0.5734957539 15.6056133018
|
||
3 0.6484252466 17.6445485162
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.734088182563866
|
||
@@ 2 2 -110.565174130442557
|
||
@@ 2 3 -110.490244637746727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6714 %
|
||
|
||
Double Excitation Contribution : 5.3286 %
|
||
|
||
||T1||/||T2|| : 4.2150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.964814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090619 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117404 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050456 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068490 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194598
|
||
|
||
Printed all double excitations greater than 0.046168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9870 %
|
||
|
||
Double Excitation Contribution : 4.0130 %
|
||
|
||
||T1||/||T2|| : 4.8907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 126 | | 0.956624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 |
|
||
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.062762 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.043833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.195946
|
||
|
||
Printed all double excitations greater than 0.040065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1586 %
|
||
|
||
Double Excitation Contribution : 5.8414 %
|
||
|
||
||T1||/||T2|| : 4.0149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.943858 |
|
||
| 2 1 | 3 4 | 96 | | -0.202189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 |
|
||
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060511 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.054343 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.063652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194071
|
||
|
||
Printed all double excitations greater than 0.048338
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.648425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.404582 11.009229
|
||
2 0.573497 15.605640
|
||
3 0.648422 17.644457
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -110.490247997510025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6714 %
|
||
|
||
Double Excitation Contribution : 5.3286 %
|
||
|
||
||T1||/||T2|| : 4.2150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.964815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090619 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117404 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050456 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068490 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194598
|
||
|
||
Printed all double excitations greater than 0.046168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9870 %
|
||
|
||
Double Excitation Contribution : 4.0130 %
|
||
|
||
||T1||/||T2|| : 4.8907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 126 | | 0.956624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 |
|
||
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.062762 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.043833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.195946
|
||
|
||
Printed all double excitations greater than 0.040065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1586 %
|
||
|
||
Double Excitation Contribution : 5.8414 %
|
||
|
||
||T1||/||T2|| : 4.0149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.943858 |
|
||
| 2 1 | 3 4 | 96 | | -0.202189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 |
|
||
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060511 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.054343 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.063652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194071
|
||
|
||
Printed all double excitations greater than 0.048338
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.404602 11.009793
|
||
2 0.573540 15.606805
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -110.565130321790861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6947 %
|
||
|
||
Double Excitation Contribution : 5.3053 %
|
||
|
||
||T1||/||T2|| : 4.2248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.964938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090282 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117092 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050372 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068445 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194622
|
||
|
||
Printed all double excitations greater than 0.046066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0018 %
|
||
|
||
Double Excitation Contribution : 3.9982 %
|
||
|
||
||T1||/||T2|| : 4.9001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 126 | | 0.956708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049831 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065212 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042924 |
|
||
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042373 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.062619 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.043720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.195961
|
||
|
||
Printed all double excitations greater than 0.039991
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.404602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.404648 11.011038
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -110.734021678021463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7416 %
|
||
|
||
Double Excitation Contribution : 5.2584 %
|
||
|
||
||T1||/||T2|| : 4.2447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.965187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.089607 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.116475 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050195 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068352 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194671
|
||
|
||
Printed all double excitations greater than 0.045862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.643040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3728135281 10.1447721524
|
||
2 0.5123044982 13.9405145332
|
||
3 0.6403543037 17.4249269893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.765856356208886
|
||
@@ 2 2 -110.626365386123325
|
||
@@ 2 3 -110.498315580601684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 0.8047 %
|
||
|
||
||T1||/||T2|| : 10.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.925933 |
|
||
| 2 1 | 2 5 | 126 | | -0.262373 |
|
||
| 2 1 | 3 5 | 127 | | -0.247692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.028130 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041464 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023931 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1673 % / 0.9319 %
|
||
|
||
||T1||/||T2|| : 9.4855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.318519 |
|
||
| 2 1 | 2 5 | 126 | | 0.877622 |
|
||
| 2 1 | 3 5 | 127 | | 0.284341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5283 % / 1.4569 %
|
||
|
||
||T1||/||T2|| : 7.0265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.945199 |
|
||
| 2 1 | 3 4 | 96 | | -0.244234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034421 |
|
||
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033541 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030214 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.030027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028180
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372812 10.144721
|
||
2 0.512303 13.940481
|
||
3 0.640355 17.424944
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -110.498314942016492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 0.8047 %
|
||
|
||
||T1||/||T2|| : 10.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.925934 |
|
||
| 2 1 | 2 5 | 126 | | -0.262369 |
|
||
| 2 1 | 3 5 | 127 | | -0.247690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.028130 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041464 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023932 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1673 % / 0.9319 %
|
||
|
||
||T1||/||T2|| : 9.4856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.318509 |
|
||
| 2 1 | 2 5 | 126 | | 0.877625 |
|
||
| 2 1 | 3 5 | 127 | | 0.284344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5282 % / 1.4566 %
|
||
|
||
||T1||/||T2|| : 7.0274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.945201 |
|
||
| 2 1 | 3 4 | 96 | | -0.244239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034412 |
|
||
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033535 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030210 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.030023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028176
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372821 10.144967
|
||
2 0.512363 13.942100
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -110.626307105775922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1222 % / 0.7995 %
|
||
|
||
||T1||/||T2|| : 10.3677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.925984 |
|
||
| 2 1 | 2 5 | 126 | | -0.262387 |
|
||
| 2 1 | 3 5 | 127 | | -0.247615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.027964 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041280 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023902 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1663 % / 0.9254 %
|
||
|
||
||T1||/||T2|| : 9.5181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.318386 |
|
||
| 2 1 | 2 5 | 126 | | 0.877715 |
|
||
| 2 1 | 3 5 | 127 | | 0.284363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034270 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020898
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372833 10.145299
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -110.765836978228151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1214 % / 0.7944 %
|
||
|
||
||T1||/||T2|| : 10.4018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.926049 |
|
||
| 2 1 | 2 5 | 126 | | -0.262363 |
|
||
| 2 1 | 3 5 | 127 | | -0.247524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.027803 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041099 |
|
||
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023869 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019139
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4045817018 11.0092281311
|
||
2 0.5734957539 15.6056133018
|
||
3 0.6484252466 17.6445485162
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.734088182563994
|
||
@@ 3 2 -110.565174130442230
|
||
@@ 3 3 -110.490244637746798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6714 %
|
||
|
||
Double Excitation Contribution : 5.3286 %
|
||
|
||
||T1||/||T2|| : 4.2150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.964814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090619 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117404 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050456 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068490 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194598
|
||
|
||
Printed all double excitations greater than 0.046168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9870 %
|
||
|
||
Double Excitation Contribution : 4.0130 %
|
||
|
||
||T1||/||T2|| : 4.8907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 126 | | 0.956624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 |
|
||
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.043833 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.062762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.195946
|
||
|
||
Printed all double excitations greater than 0.040065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1586 %
|
||
|
||
Double Excitation Contribution : 5.8414 %
|
||
|
||
||T1||/||T2|| : 4.0149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.943858 |
|
||
| 3 1 | 3 4 | 96 | | -0.202189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 |
|
||
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.054343 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063652 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194071
|
||
|
||
Printed all double excitations greater than 0.048338
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.648425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.404582 11.009229
|
||
2 0.573497 15.605640
|
||
3 0.648422 17.644457
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -110.490247997510082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6714 %
|
||
|
||
Double Excitation Contribution : 5.3286 %
|
||
|
||
||T1||/||T2|| : 4.2150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.964815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090619 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117404 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050456 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068490 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194598
|
||
|
||
Printed all double excitations greater than 0.046168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9870 %
|
||
|
||
Double Excitation Contribution : 4.0130 %
|
||
|
||
||T1||/||T2|| : 4.8907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 126 | | 0.956624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 |
|
||
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.043833 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.062762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.195946
|
||
|
||
Printed all double excitations greater than 0.040065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1586 %
|
||
|
||
Double Excitation Contribution : 5.8414 %
|
||
|
||
||T1||/||T2|| : 4.0149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.943858 |
|
||
| 3 1 | 3 4 | 96 | | -0.202189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 |
|
||
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.054343 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063652 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194071
|
||
|
||
Printed all double excitations greater than 0.048338
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.404602 11.009793
|
||
2 0.573540 15.606805
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -110.565130321790519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6947 %
|
||
|
||
Double Excitation Contribution : 5.3053 %
|
||
|
||
||T1||/||T2|| : 4.2248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.964938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090282 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117092 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050372 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068445 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194622
|
||
|
||
Printed all double excitations greater than 0.046066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0018 %
|
||
|
||
Double Excitation Contribution : 3.9982 %
|
||
|
||
||T1||/||T2|| : 4.9001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 126 | | 0.956708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049831 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065212 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042924 |
|
||
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042373 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.043720 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.062619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.195961
|
||
|
||
Printed all double excitations greater than 0.039991
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.404602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.404648 11.011038
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -110.734021678021591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7416 %
|
||
|
||
Double Excitation Contribution : 5.2584 %
|
||
|
||
||T1||/||T2|| : 4.2447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.965187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.089607 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.116475 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050195 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068352 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194671
|
||
|
||
Printed all double excitations greater than 0.045862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.643040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3728135281 10.1447721524
|
||
2 0.5123044982 13.9405145332
|
||
3 0.6403543037 17.4249269893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.765856356208928
|
||
@@ 3 2 -110.626365386123254
|
||
@@ 3 3 -110.498315580601741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 0.8047 %
|
||
|
||
||T1||/||T2|| : 10.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.925933 |
|
||
| 3 1 | 2 5 | 126 | | -0.262373 |
|
||
| 3 1 | 3 5 | 127 | | -0.247692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.028130 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041464 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023931 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1673 % / 0.9319 %
|
||
|
||
||T1||/||T2|| : 9.4855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.318519 |
|
||
| 3 1 | 2 5 | 126 | | 0.877622 |
|
||
| 3 1 | 3 5 | 127 | | 0.284341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5283 % / 1.4569 %
|
||
|
||
||T1||/||T2|| : 7.0265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.945199 |
|
||
| 3 1 | 3 4 | 96 | | -0.244234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034421 |
|
||
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033541 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030027 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028180
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372812 10.144721
|
||
2 0.512303 13.940481
|
||
3 0.640355 17.424944
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -110.498314942016535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 0.8047 %
|
||
|
||
||T1||/||T2|| : 10.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.925934 |
|
||
| 3 1 | 2 5 | 126 | | -0.262369 |
|
||
| 3 1 | 3 5 | 127 | | -0.247690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.028130 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041464 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023932 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1673 % / 0.9319 %
|
||
|
||
||T1||/||T2|| : 9.4856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.318509 |
|
||
| 3 1 | 2 5 | 126 | | 0.877625 |
|
||
| 3 1 | 3 5 | 127 | | 0.284344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5282 % / 1.4566 %
|
||
|
||
||T1||/||T2|| : 7.0274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.945201 |
|
||
| 3 1 | 3 4 | 96 | | -0.244239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034412 |
|
||
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033535 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030023 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028176
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372821 10.144967
|
||
2 0.512363 13.942100
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -110.626307105775851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1222 % / 0.7995 %
|
||
|
||
||T1||/||T2|| : 10.3677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.925984 |
|
||
| 3 1 | 2 5 | 126 | | -0.262387 |
|
||
| 3 1 | 3 5 | 127 | | -0.247615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.027964 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041280 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023902 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1663 % / 0.9254 %
|
||
|
||
||T1||/||T2|| : 9.5181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.318386 |
|
||
| 3 1 | 2 5 | 126 | | 0.877715 |
|
||
| 3 1 | 3 5 | 127 | | 0.284363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034270 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020898
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372833 10.145299
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -110.765836978228208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1214 % / 0.7944 %
|
||
|
||
||T1||/||T2|| : 10.4018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.926049 |
|
||
| 3 1 | 2 5 | 126 | | -0.262363 |
|
||
| 3 1 | 3 5 | 127 | | -0.247524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.027803 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041099 |
|
||
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023869 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019139
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.876730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7013929538 19.0858731481
|
||
2 0.8654075737 23.5489379849
|
||
3 0.8721413908 23.7321744708
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -110.437276930528583
|
||
@@ 4 2 -110.273262310677211
|
||
@@ 4 3 -110.266528493517711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4797 %
|
||
|
||
Double Excitation Contribution : 6.5203 %
|
||
|
||
||T1||/||T2|| : 3.7864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.964345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.081342 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052294 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056784 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052294 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056784 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078742 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086858 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057951 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193370
|
||
|
||
Printed all double excitations greater than 0.051070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4102 %
|
||
|
||
Double Excitation Contribution : 11.5898 %
|
||
|
||
||T1||/||T2|| : 2.7619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.637531 |
|
||
| 3 2 | 1 1 | 81 | | 0.637531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.146640 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102718 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.093919 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102718 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.093919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.188053
|
||
|
||
Printed all double excitations greater than 0.068088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0153 %
|
||
|
||
Double Excitation Contribution : 6.9847 %
|
||
|
||
||T1||/||T2|| : 3.6492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.655520 |
|
||
| 3 2 | 1 1 | 81 | | -0.655520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074548 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056672 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074548 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056672 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.058054 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.058054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.192889
|
||
|
||
Printed all double excitations greater than 0.052857
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.872141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701395 19.085939
|
||
2 0.865418 23.549211
|
||
3 0.872145 23.732277
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -110.266524715962049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4801 %
|
||
|
||
Double Excitation Contribution : 6.5199 %
|
||
|
||
||T1||/||T2|| : 3.7865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.964347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.081333 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052288 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056780 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052288 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056780 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078743 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086859 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057951 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193370
|
||
|
||
Printed all double excitations greater than 0.051068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4141 %
|
||
|
||
Double Excitation Contribution : 11.5859 %
|
||
|
||
||T1||/||T2|| : 2.7625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.637545 |
|
||
| 3 2 | 1 1 | 81 | | 0.637545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.146611 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102703 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.093911 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102703 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.093911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.188058
|
||
|
||
Printed all double excitations greater than 0.068076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0178 %
|
||
|
||
Double Excitation Contribution : 6.9822 %
|
||
|
||
||T1||/||T2|| : 3.6500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.655530 |
|
||
| 3 2 | 1 1 | 81 | | -0.655530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074538 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056665 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074538 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056665 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.058034 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.058034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9401
|
||
|
||
Printed all single excitations greater than 0.192891
|
||
|
||
Printed all double excitations greater than 0.052848
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.865418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701402 19.086112
|
||
2 0.865430 23.549543
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -110.273240065628883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4852 %
|
||
|
||
Double Excitation Contribution : 6.5148 %
|
||
|
||
||T1||/||T2|| : 3.7881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.964374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.081239 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052249 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056747 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052249 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056747 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078716 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086843 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057941 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193376
|
||
|
||
Printed all double excitations greater than 0.051048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4366 %
|
||
|
||
Double Excitation Contribution : 11.5634 %
|
||
|
||
||T1||/||T2|| : 2.7655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.637621 |
|
||
| 3 2 | 1 1 | 81 | | 0.637621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.146301 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102568 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.093797 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102568 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.093797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.188081
|
||
|
||
Printed all double excitations greater than 0.068010
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701513 19.089148
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701513 19.089146
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -110.437156639826412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5677 %
|
||
|
||
Double Excitation Contribution : 6.4323 %
|
||
|
||
||T1||/||T2|| : 3.8140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.964801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.079826 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.051611 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056138 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.051611 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056138 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078272 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086531 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057821 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.193461
|
||
|
||
Printed all double excitations greater than 0.050724
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.872757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6864585529 18.6794874274
|
||
2 0.8616797975 23.4475000362
|
||
3 0.8644982818 23.5241948936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -110.452211331422930
|
||
@@ 4 2 -110.276990086812091
|
||
@@ 4 3 -110.274171602577766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 0.9496 %
|
||
|
||
||T1||/||T2|| : 9.5469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.986989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032817 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042586 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021316 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4824 % / 1.6582 %
|
||
|
||
||T1||/||T2|| : 6.7614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.658963 |
|
||
| 3 2 | 1 1 | 81 | | 0.658963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034710 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
|
||
Printed all single excitations greater than 0.197848
|
||
|
||
|
||
Printed all double excitations greater than 0.029262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5184 % / 4.2158 %
|
||
|
||
||T1||/||T2|| : 4.4859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.656941 |
|
||
| 3 2 | 1 1 | 81 | | -0.656941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.099953 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.066412 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.060443 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.066412 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.060443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
|
||
Printed all single excitations greater than 0.195208
|
||
|
||
|
||
Printed all double excitations greater than 0.043516
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.864498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686453 18.679336
|
||
2 0.861683 23.447586
|
||
3 0.864516 23.524690
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -110.274153401877243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 0.9496 %
|
||
|
||
||T1||/||T2|| : 9.5469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.986988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032817 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042586 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021316 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4820 % / 1.6571 %
|
||
|
||
||T1||/||T2|| : 6.7639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.658973 |
|
||
| 3 2 | 1 1 | 81 | | 0.658973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034697 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
|
||
Printed all double excitations greater than 0.029251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5178 % / 4.2128 %
|
||
|
||
||T1||/||T2|| : 4.4877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.656955 |
|
||
| 3 2 | 1 1 | 81 | | -0.656955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.099903 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.066393 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.060431 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.066393 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.060431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
|
||
Printed all single excitations greater than 0.195212
|
||
|
||
|
||
Printed all double excitations greater than 0.043500
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.861683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686451 18.679284
|
||
2 0.861676 23.447388
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -110.276994215793181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 0.9496 %
|
||
|
||
||T1||/||T2|| : 9.5469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.986988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032817 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042586 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021316 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4820 % / 1.6571 %
|
||
|
||
||T1||/||T2|| : 6.7639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.658973 |
|
||
| 3 2 | 1 1 | 81 | | 0.658973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034697 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
|
||
Printed all double excitations greater than 0.029251
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.686451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686486 18.680240
|
||
|
||
Converged root to diff. -0.000035 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -110.452183676252034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1343 % / 0.9410 %
|
||
|
||
||T1||/||T2|| : 9.5915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.987036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032564 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042346 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021237 |
|
||
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020739
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -110.6981592253
|
||
Total MP2 energy: -111.1171707262
|
||
Total CC2 energy: -111.1185411024
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4202484 | 11.43554 | 92233.865 | 97.02 |
|
||
| ^1A1 | 2 | 0.4712873 | 12.82438 | 103435.603 | 97.53 |
|
||
| ^1A1 | 3 | 0.6130076 | 16.68079 | 134539.622 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3904790 | 10.62547 | 85700.226 | 99.43 |
|
||
| ^3A1 | 2 | 0.4369637 | 11.89039 | 95902.439 | 99.27 |
|
||
| ^3A1 | 3 | 0.5924634 | 16.12175 | 130030.688 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4084071 | 11.11332 | 89634.989 | 96.67 |
|
||
| ^1B1 | 2 | 0.5764467 | 15.68591 | 126515.416 | 97.51 |
|
||
| ^1B1 | 3 | 0.6436674 | 17.51508 | 141268.675 | 95.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3747105 | 10.19639 | 82239.455 | 99.43 |
|
||
| ^3B1 | 2 | 0.5147624 | 14.00740 | 112977.283 | 99.32 |
|
||
| ^3B1 | 3 | 0.6364234 | 17.31796 | 139678.787 | 98.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4084071 | 11.11332 | 89634.989 | 96.67 |
|
||
| ^1B2 | 2 | 0.5764467 | 15.68591 | 126515.416 | 97.51 |
|
||
| ^1B2 | 3 | 0.6436674 | 17.51508 | 141268.675 | 95.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3747105 | 10.19639 | 82239.455 | 99.43 |
|
||
| ^3B2 | 2 | 0.5147624 | 14.00740 | 112977.283 | 99.32 |
|
||
| ^3B2 | 3 | 0.6364234 | 17.31796 | 139678.787 | 98.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.7094687 | 19.30562 | 155710.369 | 96.91 |
|
||
| ^1A2 | 2 | 0.8743743 | 23.79294 | 191902.984 | 96.04 |
|
||
| ^1A2 | 3 | 0.8761326 | 23.84078 | 192288.875 | 96.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6911757 | 18.80785 | 151695.532 | 99.41 |
|
||
| ^3A2 | 2 | 0.8658045 | 23.55974 | 190022.130 | 98.72 |
|
||
| ^3A2 | 3 | 0.8763383 | 23.84638 | 192334.032 | 98.59 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -110.6982926871
|
||
2 ^1A1 -110.6472538115
|
||
3 ^1A1 -110.5055334731
|
||
1 ^3A1 -110.7280621381
|
||
2 ^3A1 -110.6815774351
|
||
3 ^3A1 -110.5260776880
|
||
1 ^1B1 -110.7101340393
|
||
2 ^1B1 -110.5420944476
|
||
3 ^1B1 -110.4748736534
|
||
1 ^3B1 -110.7438305690
|
||
2 ^3B1 -110.6037787185
|
||
3 ^3B1 -110.4821177134
|
||
1 ^1B2 -110.7101340393
|
||
2 ^1B2 -110.5420944476
|
||
3 ^1B2 -110.4748736534
|
||
1 ^3B2 -110.7438305690
|
||
2 ^3B2 -110.6037787185
|
||
3 ^3B2 -110.4821177134
|
||
1 ^1A2 -110.4090724510
|
||
2 ^1A2 -110.2441667631
|
||
3 ^1A2 -110.2424085167
|
||
1 ^3A2 -110.4273653952
|
||
2 ^3A2 -110.2527365652
|
||
3 ^3A2 -110.2422027643
|
||
|
||
|
||
Total SCF energy: -110.6981592253
|
||
Total RSTAR energy: -111.1185411024
|
||
Total CCSD energy: -111.1288137590
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4195815 | 11.41739 | 92087.504 | 96.12 |
|
||
| ^1A1 | 2 | 0.4686075 | 12.75146 | 102847.466 | 96.38 |
|
||
| ^1A1 | 3 | 0.6117526 | 16.64664 | 134264.176 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3902529 | 10.61932 | 85650.613 | 99.29 |
|
||
| ^3A1 | 2 | 0.4362452 | 11.87084 | 95744.749 | 99.08 |
|
||
| ^3A1 | 3 | 0.5924424 | 16.12118 | 130026.073 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4060733 | 11.04982 | 89122.777 | 95.54 |
|
||
| ^1B1 | 2 | 0.5748949 | 15.64369 | 126174.844 | 96.65 |
|
||
| ^1B1 | 3 | 0.6513959 | 17.72538 | 142964.866 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3731483 | 10.15388 | 81896.577 | 99.22 |
|
||
| ^3B1 | 2 | 0.5131770 | 13.96426 | 112629.343 | 99.09 |
|
||
| ^3B1 | 3 | 0.6430398 | 17.49800 | 141130.927 | 98.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4060733 | 11.04982 | 89122.777 | 95.54 |
|
||
| ^1B2 | 2 | 0.5748949 | 15.64369 | 126174.844 | 96.65 |
|
||
| ^1B2 | 3 | 0.6513959 | 17.72538 | 142964.866 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3731483 | 10.15388 | 81896.577 | 99.22 |
|
||
| ^3B2 | 2 | 0.5131770 | 13.96426 | 112629.343 | 99.09 |
|
||
| ^3B2 | 3 | 0.6430398 | 17.49800 | 141130.927 | 98.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.7038817 | 19.15359 | 154484.168 | 94.95 |
|
||
| ^1A2 | 2 | 0.8721886 | 23.73346 | 191423.264 | 93.28 |
|
||
| ^1A2 | 3 | 0.8767304 | 23.85705 | 192420.079 | 95.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6871867 | 18.69930 | 150820.036 | 99.10 |
|
||
| ^3A2 | 2 | 0.8655089 | 23.55170 | 189957.256 | 98.50 |
|
||
| ^3A2 | 3 | 0.8727569 | 23.74892 | 191548.001 | 97.63 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -110.7092322137
|
||
2 ^1A1 -110.6602062179
|
||
3 ^1A1 -110.5170611554
|
||
1 ^3A1 -110.7385608482
|
||
2 ^3A1 -110.6925685806
|
||
3 ^3A1 -110.5363713722
|
||
1 ^1B1 -110.7227405029
|
||
2 ^1B1 -110.5539188630
|
||
3 ^1B1 -110.4774178929
|
||
1 ^3B1 -110.7556654935
|
||
2 ^3B1 -110.6156367093
|
||
3 ^3B1 -110.4857739367
|
||
1 ^1B2 -110.7227405029
|
||
2 ^1B2 -110.5539188630
|
||
3 ^1B2 -110.4774178929
|
||
1 ^3B2 -110.7556654935
|
||
2 ^3B2 -110.6156367093
|
||
3 ^3B2 -110.4857739367
|
||
1 ^1A2 -110.4249320896
|
||
2 ^1A2 -110.2566251853
|
||
3 ^1A2 -110.2520833613
|
||
1 ^3A2 -110.4416271061
|
||
2 ^3A2 -110.2633048108
|
||
3 ^3A2 -110.2560568408
|
||
|
||
|
||
Total SCF energy: -110.6981592253
|
||
Total RSTAR energy: -111.1288137590
|
||
Total CC3 energy: -111.1386698843
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4178440 | 11.37011 | 91706.157 | 95.29 |
|
||
| ^1A1 | 2 | 0.4668875 | 12.70466 | 102469.970 | 95.84 |
|
||
| ^1A1 | 3 | 0.6099361 | 16.59721 | 133865.507 | 94.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3897343 | 10.60521 | 85536.782 | 99.15 |
|
||
| ^3A1 | 2 | 0.4356518 | 11.85469 | 95614.525 | 98.90 |
|
||
| ^3A1 | 3 | 0.5913411 | 16.09121 | 129784.359 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4046482 | 11.01104 | 88810.015 | 94.74 |
|
||
| ^1B1 | 2 | 0.5735396 | 15.60681 | 125877.383 | 96.00 |
|
||
| ^1B1 | 3 | 0.6484219 | 17.64446 | 142312.153 | 94.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3728329 | 10.14530 | 81827.364 | 99.08 |
|
||
| ^3B1 | 2 | 0.5123628 | 13.94210 | 112450.631 | 98.91 |
|
||
| ^3B1 | 3 | 0.6403549 | 17.42494 | 140541.664 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4046482 | 11.01104 | 88810.015 | 94.74 |
|
||
| ^1B2 | 2 | 0.5735396 | 15.60681 | 125877.383 | 96.00 |
|
||
| ^1B2 | 3 | 0.6484219 | 17.64446 | 142312.153 | 94.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3728329 | 10.14530 | 81827.364 | 99.08 |
|
||
| ^3B2 | 2 | 0.5123628 | 13.94210 | 112450.631 | 98.91 |
|
||
| ^3B2 | 3 | 0.6403549 | 17.42494 | 140541.664 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.7015132 | 19.08915 | 153964.359 | 93.57 |
|
||
| ^1A2 | 2 | 0.8654298 | 23.54954 | 189939.889 | 88.44 |
|
||
| ^1A2 | 3 | 0.8721452 | 23.73228 | 191413.738 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6864862 | 18.68024 | 150666.306 | 98.92 |
|
||
| ^3A2 | 2 | 0.8616757 | 23.44739 | 189115.948 | 97.86 |
|
||
| ^3A2 | 3 | 0.8645165 | 23.52469 | 189739.435 | 95.27 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -110.7208258847
|
||
2 ^1A1 -110.6717823435
|
||
3 ^1A1 -110.5287337519
|
||
1 ^3A1 -110.7489356255
|
||
2 ^3A1 -110.7030180471
|
||
3 ^3A1 -110.5473288271
|
||
1 ^1B1 -110.7340216780
|
||
2 ^1B1 -110.5651303218
|
||
3 ^1B1 -110.4902479975
|
||
1 ^3B1 -110.7658369782
|
||
2 ^3B1 -110.6263071058
|
||
3 ^3B1 -110.4983149420
|
||
1 ^1B2 -110.7340216780
|
||
2 ^1B2 -110.5651303218
|
||
3 ^1B2 -110.4902479975
|
||
1 ^3B2 -110.7658369782
|
||
2 ^3B2 -110.6263071058
|
||
3 ^3B2 -110.4983149420
|
||
1 ^1A2 -110.4371566398
|
||
2 ^1A2 -110.2732400656
|
||
3 ^1A2 -110.2665247160
|
||
1 ^3A2 -110.4521836763
|
||
2 ^3A2 -110.2769942158
|
||
3 ^3A2 -110.2741534019
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 57092.811 14386.309
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 17:54:26 2020
|
||
Host name : nazare040.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 15 hours 51 minutes 40 seconds
|
||
Total wall time used in DALTON: 3 hours 59 minutes 48 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 17:54:26 2020
|
||
Host name : nazare040.cluster
|