17025 lines
754 KiB
Plaintext
17025 lines
754 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 Oct 9 10:07:58 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
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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 3 3 3 3
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3 3 3 3 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-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.900
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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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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: N2/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: 9.00000
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Number of symmetry independent centers: 2
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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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: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.95000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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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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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
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---------------
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|
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F _1 18.998403
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F _2 18.998403
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|
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Total mass: 37.996806 amu
|
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Natural abundance: 100.000 %
|
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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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--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 94 70
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 1.005437 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.005437
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 9.602771 0.000000 1.000000 0.000000
|
|||
|
IC 9.602771 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 52628.46 MHz ( 1.755496 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 42.631578947368 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F pz 13 - 14
|
|||
|
6 F pz 19 - 20
|
|||
|
7 F pz 25 - 26
|
|||
|
8 F dxx 27 + 28
|
|||
|
9 F dyy 33 + 34
|
|||
|
10 F dzz 37 + 38
|
|||
|
11 F dxx 39 + 40
|
|||
|
12 F dyy 45 + 46
|
|||
|
13 F dzz 49 + 50
|
|||
|
14 F fxxz 55 - 56
|
|||
|
15 F fyyz 65 - 66
|
|||
|
16 F fzzz 69 - 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
17 F px 9 + 10
|
|||
|
18 F px 15 + 16
|
|||
|
19 F px 21 + 22
|
|||
|
20 F dxz 31 - 32
|
|||
|
21 F dxz 43 - 44
|
|||
|
22 F fxxx 51 + 52
|
|||
|
23 F fxyy 57 + 58
|
|||
|
24 F fxzz 61 + 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
25 F py 11 + 12
|
|||
|
26 F py 17 + 18
|
|||
|
27 F py 23 + 24
|
|||
|
28 F dyz 35 - 36
|
|||
|
29 F dyz 47 - 48
|
|||
|
30 F fxxy 53 + 54
|
|||
|
31 F fyyy 63 + 64
|
|||
|
32 F fyzz 67 + 68
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
33 F dxy 29 + 30
|
|||
|
34 F dxy 41 + 42
|
|||
|
35 F fxyz 59 - 60
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
36 F s 1 - 2
|
|||
|
37 F s 3 - 4
|
|||
|
38 F s 5 - 6
|
|||
|
39 F s 7 - 8
|
|||
|
40 F pz 13 + 14
|
|||
|
41 F pz 19 + 20
|
|||
|
42 F pz 25 + 26
|
|||
|
43 F dxx 27 - 28
|
|||
|
44 F dyy 33 - 34
|
|||
|
45 F dzz 37 - 38
|
|||
|
46 F dxx 39 - 40
|
|||
|
47 F dyy 45 - 46
|
|||
|
48 F dzz 49 - 50
|
|||
|
49 F fxxz 55 + 56
|
|||
|
50 F fyyz 65 + 66
|
|||
|
51 F fzzz 69 + 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
52 F px 9 - 10
|
|||
|
53 F px 15 - 16
|
|||
|
54 F px 21 - 22
|
|||
|
55 F dxz 31 + 32
|
|||
|
56 F dxz 43 + 44
|
|||
|
57 F fxxx 51 - 52
|
|||
|
58 F fxyy 57 - 58
|
|||
|
59 F fxzz 61 - 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
60 F py 11 - 12
|
|||
|
61 F py 17 - 18
|
|||
|
62 F py 23 - 24
|
|||
|
63 F dyz 35 + 36
|
|||
|
64 F dyz 47 + 48
|
|||
|
65 F fxxy 53 - 54
|
|||
|
66 F fyyy 63 - 64
|
|||
|
67 F fyzz 67 - 68
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
68 F dxy 29 - 30
|
|||
|
69 F dxy 41 - 42
|
|||
|
70 F fxyz 59 + 60
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
|||
|
HERMIT - Megabytes written: 4.644
|
|||
|
|
|||
|
Time used in TWOINT is 0.30 seconds
|
|||
|
Total CPU time used in HERMIT: 0.32 seconds
|
|||
|
Total wall time used in HERMIT: 0.09 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.404829 -2.061090 -0.736824
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.876919
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.876919
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.403944 -1.343428 -0.420285
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.583081
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.583081
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:07:58 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/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 EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ 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 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
|||
|
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 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 18 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 )
|
|||
|
@ 1 -198.112406918 3.78D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.990090
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.508077149 8.71D-01 -3.96D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.985348
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.532960396 2.20D-01 -2.49D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.992396
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.535031574 5.34D-02 -2.07D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.990074
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.535165603 5.98D-03 -1.34D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.990549
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.535167284 6.95D-04 -1.68D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.990501
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.535167309 6.97D-05 -2.55D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.990505
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.535167309 6.31D-06 -3.18D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.990505
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.535167309 7.04D-07 -2.10D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.535167309497 7.04D-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 : 18
|
|||
|
Orbital occupations : 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -26.38118708 -2.16398337 -0.92536924 0.68784800 0.85442202
|
|||
|
1.90951048 2.83138388 3.36181297 4.44143511 6.61316300
|
|||
|
7.27153801 8.70123858 9.22708762 11.04317990 13.91110438
|
|||
|
22.22951402
|
|||
|
|
|||
|
2 B3u -0.98056120 0.79031824 2.07038242 3.77311962 6.66593307
|
|||
|
7.09872358 8.81355035 9.25313855
|
|||
|
|
|||
|
3 B2u -0.98056120 0.79031824 2.07038242 3.77311962 6.66593307
|
|||
|
7.09872358 8.81355035 9.25313855
|
|||
|
|
|||
|
4 B1g 1.90951048 6.61316300 8.70123858
|
|||
|
|
|||
|
5 B1u -26.38009335 -1.34414381 0.53276248 0.96444348 1.38826999
|
|||
|
2.52047541 3.03140849 3.63252810 7.03556201 8.01844737
|
|||
|
8.31413926 9.00355629 10.85726225 13.73782291 19.11372147
|
|||
|
22.39124795
|
|||
|
|
|||
|
6 B2g -0.52551427 0.96124965 3.23601909 4.35323711 7.50370804
|
|||
|
8.90304975 9.38708075 10.45240351
|
|||
|
|
|||
|
7 B3g -0.52551427 0.96124965 3.23601909 4.35323711 7.50370804
|
|||
|
8.90304975 9.38708075 10.45240351
|
|||
|
|
|||
|
8 Au 2.52047541 8.31413926 9.00355629
|
|||
|
|
|||
|
E(LUMO) : 0.53276248 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.52551427 au (symmetry 7)
|
|||
|
------------------------------------------
|
|||
|
gap : 1.05827675 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.131 0.026
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.535167309497
|
|||
|
@ Nuclear repulsion: 42.631578947368
|
|||
|
@ Electronic energy: -241.166746256866
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000704037
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:07:58 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7036 -0.0093 0.0050 0.0361 -0.0348 -0.0000 -0.2255
|
|||
|
2 F :s -0.0110 0.6169 0.2601 -0.1915 -0.0939 -0.0000 -1.0592
|
|||
|
3 F :s 0.0043 -0.0034 -0.0139 -0.5172 -0.0351 -0.0000 0.6120
|
|||
|
4 F :s 0.0010 -0.1016 0.1767 1.9868 -0.0859 0.0000 -0.9126
|
|||
|
5 F :pz -0.0047 -0.2660 0.6607 -0.1363 0.0586 0.0000 0.4118
|
|||
|
6 F :pz 0.0027 0.0286 -0.0161 -0.0934 0.8006 -0.0000 -1.1107
|
|||
|
7 F :pz 0.0015 0.0698 -0.0734 0.0416 -1.1747 -0.0000 0.5845
|
|||
|
8 F :dxx 0.0008 -0.0026 0.0022 -0.0498 0.0066 0.0027 0.0782
|
|||
|
9 F :dyy 0.0008 -0.0026 0.0022 -0.0498 0.0066 -0.0027 0.0782
|
|||
|
10 F :dzz 0.0010 0.0088 -0.0108 -0.0552 -0.0145 -0.0000 0.0604
|
|||
|
11 F :dxx 0.0016 -0.0046 -0.0037 -0.3689 -0.0335 -0.3210 0.6994
|
|||
|
12 F :dyy 0.0016 -0.0046 -0.0037 -0.3689 -0.0335 0.3210 0.6994
|
|||
|
13 F :dzz 0.0013 0.0140 -0.0272 -0.3822 -0.0347 -0.0000 0.0601
|
|||
|
14 F :fxxz -0.0000 0.0003 -0.0020 0.0013 -0.0571 0.0088 0.0706
|
|||
|
15 F :fyyz -0.0000 0.0003 -0.0020 0.0013 -0.0571 -0.0088 0.0706
|
|||
|
16 F :fzzz 0.0000 -0.0049 0.0037 0.0087 -0.0517 0.0000 0.0707
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s 0.6497 -0.1760 -0.0000 0.0124 -0.0000 0.1663
|
|||
|
2 F :s 2.9004 -0.7720 -0.0000 -0.2137 -0.0000 0.5104
|
|||
|
3 F :s -0.7545 0.0136 0.0000 0.0418 0.0000 -0.2778
|
|||
|
4 F :s 0.2093 0.3814 0.0000 -0.2110 -0.0000 -0.0674
|
|||
|
5 F :pz 0.7415 2.3841 0.0000 0.7376 0.0000 0.3480
|
|||
|
6 F :pz -1.4316 -3.5748 -0.0000 -0.0690 -0.0000 -3.6173
|
|||
|
7 F :pz 0.1706 -0.3242 -0.0000 -0.1608 -0.0000 0.4640
|
|||
|
8 F :dxx -0.1160 0.0138 0.0115 -0.1212 -0.4070 -0.1522
|
|||
|
9 F :dyy -0.1160 0.0138 -0.0115 -0.1212 0.4070 -0.1522
|
|||
|
10 F :dzz -0.1170 0.0029 -0.0000 0.2809 0.0000 0.1585
|
|||
|
11 F :dxx -0.5049 -0.0337 -0.0530 0.2072 0.1821 -0.0057
|
|||
|
12 F :dyy -0.5049 -0.0337 0.0530 0.2072 -0.1821 -0.0057
|
|||
|
13 F :dzz -0.8192 0.2742 -0.0000 -0.0747 0.0000 -0.0846
|
|||
|
14 F :fxxz 0.1016 0.2174 -0.3271 0.0640 -0.0004 0.6130
|
|||
|
15 F :fyyz 0.1016 0.2174 0.3271 0.0640 0.0004 0.6130
|
|||
|
16 F :fzzz 0.0863 0.3005 0.0000 -0.1878 0.0000 0.5138
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.6681 -0.1808 0.2201 -2.4438 -0.1041 -0.0000 0.0363
|
|||
|
2 F :px 0.0045 -0.8716 0.0937 3.9803 -0.4753 0.0000 3.1278
|
|||
|
3 F :px -0.0596 0.8410 -0.1149 0.2532 0.1369 -0.0000 -0.3915
|
|||
|
4 F :dxz -0.0111 0.0054 0.0144 0.0126 -0.2632 -0.0000 -0.1222
|
|||
|
5 F :dxz -0.0281 0.0412 0.5984 0.1064 0.1952 0.0000 0.0904
|
|||
|
6 F :fxxx -0.0011 0.0616 -0.0054 -0.2883 -0.0088 -0.1421 -0.5508
|
|||
|
7 F :fxyy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 0.4264 -0.5508
|
|||
|
8 F :fxzz 0.0053 0.0597 0.0019 -0.3028 0.4414 -0.0000 -0.4574
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 0.0174
|
|||
|
2 F :px 0.1852
|
|||
|
3 F :px -0.0214
|
|||
|
4 F :dxz 0.7895
|
|||
|
5 F :dxz -0.3675
|
|||
|
6 F :fxxx -0.0942
|
|||
|
7 F :fxyy -0.0942
|
|||
|
8 F :fxzz 0.1169
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.6681 -0.1808 0.2201 -2.4438 -0.1041 -0.0000 0.0363
|
|||
|
2 F :py 0.0045 -0.8716 0.0937 3.9803 -0.4753 0.0000 3.1278
|
|||
|
3 F :py -0.0596 0.8410 -0.1149 0.2532 0.1369 -0.0000 -0.3915
|
|||
|
4 F :dyz -0.0111 0.0054 0.0144 0.0126 -0.2632 -0.0000 -0.1222
|
|||
|
5 F :dyz -0.0281 0.0412 0.5984 0.1064 0.1952 0.0000 0.0904
|
|||
|
6 F :fxxy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 0.4264 -0.5508
|
|||
|
7 F :fyyy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 -0.1421 -0.5508
|
|||
|
8 F :fyzz 0.0053 0.0597 0.0019 -0.3028 0.4414 0.0000 -0.4574
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 0.0174
|
|||
|
2 F :py 0.1852
|
|||
|
3 F :py -0.0214
|
|||
|
4 F :dyz 0.7895
|
|||
|
5 F :dyz -0.3675
|
|||
|
6 F :fxxy -0.0942
|
|||
|
7 F :fyyy -0.0942
|
|||
|
8 F :fyzz 0.1169
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0054 -0.0229 0.8141
|
|||
|
2 F :dxy 0.6420 0.1059 -0.3641
|
|||
|
3 F :fxyz -0.0175 0.6541 0.0008
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7026 0.0044 0.0003 0.0091 -0.1359 -0.0000 -0.0295
|
|||
|
2 F :s -0.0148 0.7026 -0.3647 0.1656 -0.7920 -0.0000 -0.2317
|
|||
|
3 F :s 0.0051 0.0008 0.0188 -0.2102 -0.9023 0.0000 0.3747
|
|||
|
4 F :s -0.0018 0.0804 -2.5829 0.4959 9.9518 -0.0000 1.6987
|
|||
|
5 F :pz -0.0052 0.2254 0.3179 -0.7927 0.2912 -0.0000 -0.8818
|
|||
|
6 F :pz 0.0079 -0.0282 0.0104 -0.1548 -0.1463 0.0000 -0.4601
|
|||
|
7 F :pz 0.0033 -0.0487 1.9079 0.8230 -3.5934 0.0000 -1.0411
|
|||
|
8 F :dxx 0.0010 0.0018 -0.0051 -0.0182 -0.0664 -0.0018 0.0397
|
|||
|
9 F :dyy 0.0010 0.0018 -0.0051 -0.0182 -0.0664 0.0018 0.0397
|
|||
|
10 F :dzz 0.0009 -0.0025 0.0114 -0.0201 -0.0754 0.0000 0.0173
|
|||
|
11 F :dxx 0.0020 0.0046 0.0374 -0.1066 -0.7214 0.3991 0.0457
|
|||
|
12 F :dyy 0.0020 0.0046 0.0374 -0.1066 -0.7214 -0.3991 0.0457
|
|||
|
13 F :dzz 0.0002 -0.0037 -0.0833 -0.3432 -0.5248 0.0000 1.2726
|
|||
|
14 F :fxxz -0.0003 0.0005 0.0058 0.0112 0.0178 0.0033 -0.0196
|
|||
|
15 F :fyyz -0.0003 0.0005 0.0058 0.0112 0.0178 -0.0033 -0.0196
|
|||
|
16 F :fzzz -0.0001 0.0014 0.0201 0.0298 -0.0182 0.0000 -0.0951
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s -0.4552 0.0343 0.1224 0.0000 -0.0000
|
|||
|
2 F :s -2.2634 0.1745 0.6353 0.0000 -0.0000
|
|||
|
3 F :s 1.2987 -0.6536 0.0572 -0.0000 0.0000
|
|||
|
4 F :s -6.2660 0.1751 1.6912 0.0000 -0.0000
|
|||
|
5 F :pz 0.1204 -2.4541 0.7143 -0.0000 -0.0000
|
|||
|
6 F :pz -0.2659 5.7071 -0.3187 0.0000 0.0000
|
|||
|
7 F :pz 1.9377 0.8479 -1.2800 0.0000 0.0000
|
|||
|
8 F :dxx 0.1432 -0.0383 0.1303 0.1594 -0.3836
|
|||
|
9 F :dyy 0.1432 -0.0383 0.1303 -0.1594 0.3836
|
|||
|
10 F :dzz 0.1331 -0.0658 -0.2663 0.0000 0.0000
|
|||
|
11 F :dxx 1.2211 -0.3044 -0.2191 -0.0232 0.2566
|
|||
|
12 F :dyy 1.2211 -0.3044 -0.2191 0.0232 -0.2566
|
|||
|
13 F :dzz 0.8489 -1.2728 0.8005 -0.0000 0.0000
|
|||
|
14 F :fxxz 0.0133 -0.0782 -0.1151 -0.3590 -0.1746
|
|||
|
15 F :fyyz 0.0133 -0.0782 -0.1151 0.3590 0.1746
|
|||
|
16 F :fzzz 0.0103 -0.3686 -0.4058 -0.0000 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7694 -0.2125 -0.7380 -2.4960 -0.0000 -0.0246 0.2482
|
|||
|
2 F :px 0.0047 -0.8681 0.9094 4.4527 0.0000 2.0237 -3.4051
|
|||
|
3 F :px 0.0848 1.5420 -0.5203 0.1549 -0.0000 -0.5601 0.3084
|
|||
|
4 F :dxz 0.0020 0.0140 -0.0148 0.0071 -0.0000 -0.6712 -0.5190
|
|||
|
5 F :dxz 0.0023 -0.0376 1.1263 -0.5867 0.0000 0.5401 0.5389
|
|||
|
6 F :fxxx 0.0006 0.0584 -0.0714 -0.2934 -0.1467 -0.3314 0.4892
|
|||
|
7 F :fxyy 0.0006 0.0584 -0.0714 -0.2934 0.4400 -0.3314 0.4892
|
|||
|
8 F :fxzz 0.0010 0.0617 -0.0852 -0.3307 -0.0000 -0.3708 0.5108
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 0.8074
|
|||
|
2 F :px -2.1572
|
|||
|
3 F :px -0.2725
|
|||
|
4 F :dxz -0.0766
|
|||
|
5 F :dxz 1.0343
|
|||
|
6 F :fxxx 0.3132
|
|||
|
7 F :fxyy 0.3132
|
|||
|
8 F :fxzz -0.5395
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7694 -0.2125 -0.7380 -2.4960 -0.0000 -0.0246 0.2482
|
|||
|
2 F :py 0.0047 -0.8681 0.9094 4.4527 -0.0000 2.0237 -3.4051
|
|||
|
3 F :py 0.0848 1.5420 -0.5203 0.1549 0.0000 -0.5601 0.3084
|
|||
|
4 F :dyz 0.0020 0.0140 -0.0148 0.0071 -0.0000 -0.6712 -0.5190
|
|||
|
5 F :dyz 0.0023 -0.0376 1.1263 -0.5867 0.0000 0.5401 0.5389
|
|||
|
6 F :fxxy 0.0006 0.0584 -0.0714 -0.2934 0.4400 -0.3314 0.4892
|
|||
|
7 F :fyyy 0.0006 0.0584 -0.0714 -0.2934 -0.1467 -0.3314 0.4892
|
|||
|
8 F :fyzz 0.0010 0.0617 -0.0852 -0.3307 0.0000 -0.3708 0.5108
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 0.8074
|
|||
|
2 F :py -2.1572
|
|||
|
3 F :py -0.2725
|
|||
|
4 F :dyz -0.0766
|
|||
|
5 F :dyz 1.0343
|
|||
|
6 F :fxxy 0.3132
|
|||
|
7 F :fyyy 0.3132
|
|||
|
8 F :fyzz -0.5395
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0035 -0.3188 -0.7672
|
|||
|
2 F :dxy 0.7982 0.0463 0.5131
|
|||
|
3 F :fxyz 0.0065 0.7180 -0.3492
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.17 seconds
|
|||
|
Total wall time used in SIRIUS : 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:07:58 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| 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 : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -199.0527816123444893
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -199.0527553353671237
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -199.0551841978128209
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -199.0553495059762099
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -199.0553154638809588
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -199.0553169324975897
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -199.0553178006608732
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -199.0553178101816343
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -199.055317810182
|
|||
|
Final 2-norm of the CC vector function: 3.06021281D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5351673095
|
|||
|
|
|||
|
Total MP2 energy: -199.0527816123
|
|||
|
|
|||
|
Total CC2 energy: -199.0553178102
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0373783935 28.2285020379
|
|||
|
2 1.1156709898 30.3589519564
|
|||
|
3 1.1862640870 32.2798878466
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.017939416635102
|
|||
|
@@ 1 2 -197.939646820344279
|
|||
|
@@ 1 3 -197.869053723151922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4933 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2364
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.691962 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.691962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.032817 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.032817 |
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.037312 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.037312 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | 0.033925 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.033925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197477
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031665
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5973 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4027 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3281
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.276754 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.634957 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.634957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.058542 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | -0.038944 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.038944 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9431
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196568
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6929
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.919539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.043518 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.043518 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.045942 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9227
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196984
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034602
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9657441694 26.2792356429
|
|||
|
2 1.0095654591 27.4716735918
|
|||
|
3 1.1351341492 30.8885714630
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.089573640751610
|
|||
|
@@ 1 2 -198.045752351113237
|
|||
|
@@ 1 3 -197.920183661007684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3310 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3109 % / 0.3581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1852
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.652767 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.652767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.024048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9235
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1383 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2674 % / 0.5943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7258
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.688316 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.688316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.029507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199136
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018566
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3326 % / 0.6654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9598
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.956119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.021820 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.021820 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.028728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019980
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 52
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5695842420 15.4991756483
|
|||
|
2 0.8960345111 24.3823393477
|
|||
|
3 1.1664029416 31.7394385869
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.485733568205603
|
|||
|
@@ 2 2 -198.159283299054266
|
|||
|
@@ 2 3 -197.888914868602228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.932625 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.306890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8586 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.293716 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.928777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.053945 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046628 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.037224 |
|
|||
|
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.043896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196834
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6939 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7141
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.969565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.048952 |
|
|||
|
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.042143 |
|
|||
|
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.053009 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.057278 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.047397 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.073547 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195646
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041502
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 52
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5137799052 13.9806624000
|
|||
|
2 0.8654983758 23.5514088367
|
|||
|
3 1.1327652707 30.8241110020
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.541537904972898
|
|||
|
@@ 2 2 -198.189819434390984
|
|||
|
@@ 2 3 -197.922552539434179
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2599 % / 0.5695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.914938 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.373782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199169
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9382 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3343 % / 0.7275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.358900 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.911203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023285 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.021113 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.023889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198935
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4674 % / 0.9481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.956918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.033213 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.026865 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.035828 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023796
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5695842420 15.4991756483
|
|||
|
2 0.8960345111 24.3823393477
|
|||
|
3 1.1664029416 31.7394385869
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.485733568205632
|
|||
|
@@ 3 2 -198.159283299054295
|
|||
|
@@ 3 3 -197.888914868602257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.932625 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.306890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8586 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.293716 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.928777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.037224 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046628 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.053945 |
|
|||
|
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.043896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196834
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6939 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7141
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.969565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.053009 |
|
|||
|
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.042143 |
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.048952 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.073547 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.047397 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.057278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195646
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041502
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5137799052 13.9806624000
|
|||
|
2 0.8654983758 23.5514088367
|
|||
|
3 1.1327652707 30.8241110020
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.541537904972898
|
|||
|
@@ 3 2 -198.189819434391012
|
|||
|
@@ 3 3 -197.922552539434207
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2599 % / 0.5695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.914938 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.373782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199169
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9382 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3343 % / 0.7275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.358900 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.911203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.023889 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023285 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.021113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198935
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5844 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4674 % / 0.9481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.956918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.033213 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.035828 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.026865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023796
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0336489872 28.1270197299
|
|||
|
2 1.0373785906 28.2285073999
|
|||
|
3 1.2710107379 34.5859615233
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.021668822945543
|
|||
|
@@ 4 2 -198.017939219587078
|
|||
|
@@ 4 3 -197.784307072307939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3249 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.689445 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.689445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.033518 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.033518 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.033518 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.033518 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.033457 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | 0.033457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197307
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1347 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8653 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.690687 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.690690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.035488 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038995 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035488 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.038995 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.033864 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | -0.033864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197114
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7214 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7299
|
|||
|
|
|||
|
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 | 17 | | 0.687063 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.687052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.053703 |
|
|||
|
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.053704 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.044634 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.044635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195675
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041370
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0095653132 27.4716696231
|
|||
|
2 1.0346829947 28.1551565042
|
|||
|
3 1.2582450282 34.2385888923
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.045752496962052
|
|||
|
@@ 4 2 -198.020634815485295
|
|||
|
@@ 4 3 -197.797072781992171
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1382 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2674 % / 0.5943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7258
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.688315 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.688317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005402 |
|
|||
|
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004693 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005131 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006910 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004947 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005402 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006910 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004947 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005131 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004469 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004404 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005474 |
|
|||
|
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004693 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005474 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004469 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004404 |
|
|||
|
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003929 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004324 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007069 |
|
|||
|
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004320 |
|
|||
|
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.006043 |
|
|||
|
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.006043 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007069 |
|
|||
|
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004320 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008330 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011965 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012046 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005107 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013889 |
|
|||
|
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.004221 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.005007 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005564 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008134 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007519 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009363 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004362 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011965 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012046 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005107 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004126 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008516 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003927 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013291 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008329 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005564 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008134 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007519 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009362 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (+) 7449 | -0.003853 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004818 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013290 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.015617 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004362 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004126 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008516 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003927 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (+) 8114 | -0.003853 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.004818 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013889 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.015617 |
|
|||
|
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004221 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005007 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.008075 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.011295 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008651 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004789 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009262 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.007267 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004886 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007455 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.004168 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006030 |
|
|||
|
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004406 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006426 |
|
|||
|
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004256 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007323 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004886 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007455 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | 0.004168 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006030 |
|
|||
|
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004406 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.007842 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.006864 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.015463 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016117 |
|
|||
|
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004081 |
|
|||
|
| 6 5 3 1 | 3 10 1 3 | 19 38 | (-) 14943 | -0.003747 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009262 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007267 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.007842 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.006864 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.015463 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016117 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007323 |
|
|||
|
| 3 5 6 1 | 6 8 1 2 | 35 22 | (-) 14271 | -0.003747 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006426 |
|
|||
|
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004256 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.011295 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008651 |
|
|||
|
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004081 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.008075 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004789 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.004902 |
|
|||
|
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.004006 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.004903 |
|
|||
|
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.004006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199136
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0186 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2969 % / 0.6845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0448
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.695678 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.695678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005507 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.004244 |
|
|||
|
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.006137 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005076 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.007221 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005076 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | 0.005508 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | -0.007221 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.005076 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | 0.005076 |
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 45 45 | (-) 3037 | -0.004525 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | -0.004585 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004492 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | 0.004492 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004244 |
|
|||
|
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.006137 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.004492 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004585 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004492 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.005606 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.005607 |
|
|||
|
| 8 5 6 6 | 3 5 1 1 | 54 56 | (-) 3794 | 0.004830 |
|
|||
|
| 8 5 6 6 | 1 6 1 1 | 52 57 | (+) 3860 | 0.004027 |
|
|||
|
| 8 5 6 6 | 2 6 1 1 | 53 57 | (-) 3861 | 0.004830 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.007523 |
|
|||
|
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | -0.004725 |
|
|||
|
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.007592 |
|
|||
|
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.007592 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007523 |
|
|||
|
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004725 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.008762 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012750 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | -0.012510 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | 0.005270 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.015155 |
|
|||
|
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | 0.004612 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | 0.005564 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005707 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008339 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007706 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009592 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | -0.004450 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012750 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012510 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005270 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | 0.004215 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | -0.008711 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | 0.004023 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014020 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008762 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | 0.005707 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | -0.008339 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007706 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009592 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.004916 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | -0.014020 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018687 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004450 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004215 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008711 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004023 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.004916 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015155 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018686 |
|
|||
|
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004612 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005564 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | -0.010078 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | -0.012114 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.009092 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | -0.004976 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | -0.009844 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.007479 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.005122 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007776 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.004380 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006307 |
|
|||
|
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004577 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | -0.006704 |
|
|||
|
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | -0.004054 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007620 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | 0.005122 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | -0.007776 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | -0.004380 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | 0.006308 |
|
|||
|
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.004577 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008328 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007366 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.016254 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016904 |
|
|||
|
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004220 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009844 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007479 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.008327 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.007366 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | 0.016254 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | -0.016904 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | -0.007620 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006704 |
|
|||
|
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004054 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012115 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.009092 |
|
|||
|
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | -0.004220 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.010078 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004976 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005714 |
|
|||
|
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.005522 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.005714 |
|
|||
|
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.005522 |
|
|||
|
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.004736 |
|
|||
|
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199016
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4364 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5192 % / 1.0444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9345
|
|||
|
|
|||
|
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 | 17 | | 0.688303 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.688478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.026060 |
|
|||
|
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.026052 |
|
|||
|
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.027448 |
|
|||
|
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.027456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198430
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025009
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8498877650 23.1266225088
|
|||
|
2 0.8852175133 24.0879938631
|
|||
|
3 1.0222895089 27.8179126012
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.205430045179355
|
|||
|
@@ 5 2 -198.170100296906583
|
|||
|
@@ 5 3 -198.033028301256962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2095 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9022
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.695559 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.695559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.034903 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | 0.034903 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.054143 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.054143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197190
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.659276 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.659276 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.246964 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.039434 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.039434 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052972 |
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042689 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042689 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8179 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9460 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6341
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.929437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.070290 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.037359 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.041723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9338
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196922
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034952
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7972314072 21.6937701256
|
|||
|
2 0.8294484371 22.5704401031
|
|||
|
3 0.9146270111 24.8882670086
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.258086402981519
|
|||
|
@@ 5 2 -198.225869373125448
|
|||
|
@@ 5 3 -198.140690799054596
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6938 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3100 % / 0.4914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.693288 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.693288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018339 |
|
|||
|
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0759 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2985 % / 0.6255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.700491 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.700491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021582 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199074
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2404 % / 0.4941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.906121 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.394778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.017245 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017141
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7364350152 20.0394161430
|
|||
|
2 0.9177309066 24.9727283019
|
|||
|
3 0.9869888671 26.8573332732
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.318882795027463
|
|||
|
@@ 6 2 -198.137586903544531
|
|||
|
@@ 6 3 -198.068328943096731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9596 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.975435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048750 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.045620 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.043263 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037577 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.052254 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.042520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4872
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.943923 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.250765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046119 |
|
|||
|
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.036802 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.054449 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.045551 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196759
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4169 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1874
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.231471 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.888657 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.331310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.038965 |
|
|||
|
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.040419 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.068652 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.041472 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.049064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196384
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037858
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7176509306 19.5282752005
|
|||
|
2 0.9044064207 24.6101505968
|
|||
|
3 0.9415788878 25.6216648809
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.337666879605280
|
|||
|
@@ 6 2 -198.150911389439642
|
|||
|
@@ 6 3 -198.113738922346869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9969 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3343 % / 0.6687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.986747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024137 |
|
|||
|
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.023231 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.021252 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.023723 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.021272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9964 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2851 % / 0.7185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9320
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.862190 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.478738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.021099 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.022948 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.020501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020036
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6217 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8310 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3844 % / 0.7846 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.471895 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.771880 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.389111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.028192 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.030994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021624
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7364350152 20.0394161430
|
|||
|
2 0.9177309066 24.9727283019
|
|||
|
3 0.9869888671 26.8573332732
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.318882795027491
|
|||
|
@@ 7 2 -198.137586903544559
|
|||
|
@@ 7 3 -198.068328943096731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9596 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.975435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048750 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.045620 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.042520 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.052254 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037577 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.043263 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4872
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.943923 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.250765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046119 |
|
|||
|
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.036802 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.045551 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.054449 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196759
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4169 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1874
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.231471 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.888657 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.331310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.038965 |
|
|||
|
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.040419 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.068652 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.041472 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.049064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196384
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037858
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7176509306 19.5282752005
|
|||
|
2 0.9044064207 24.6101505968
|
|||
|
3 0.9415788878 25.6216648809
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.337666879605280
|
|||
|
@@ 7 2 -198.150911389439642
|
|||
|
@@ 7 3 -198.113738922346869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9969 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3343 % / 0.6687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.986747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024137 |
|
|||
|
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.023231 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.021272 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.023723 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.021252 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9964 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2851 % / 0.7185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9320
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.862190 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.478738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.021099 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.020501 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.022948 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020036
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6217 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8310 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3844 % / 0.7846 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.471895 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.771880 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.389111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.028192 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.030994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021624
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8498875976 23.1266179541
|
|||
|
2 0.8512482164 23.1636422741
|
|||
|
3 1.4584036081 39.6851809129
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.205430212561055
|
|||
|
@@ 8 2 -198.204069593797044
|
|||
|
@@ 8 3 -197.596914202091455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2095 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9022
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.695562 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.034904 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.034904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197190
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3087 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6913 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.695647 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.695644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | 0.034837 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.034837 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.032966 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.032966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7066
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 17 | | 0.690471 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.690519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.052966 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.052963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195633
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041566
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8294492792 22.5704630199
|
|||
|
2 0.8525275169 23.1984538131
|
|||
|
3 1.4453291377 39.3294064767
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.225868530949271
|
|||
|
@@ 8 2 -198.202790293237371
|
|||
|
@@ 8 3 -197.609988672449333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5705 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2985 % / 0.6255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3548
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.700489 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.700494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007924 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004661 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004661 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007924 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006450 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006450 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017221 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017221 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006330 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005953 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006331 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005953 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004276 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004276 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.007633 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.007633 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.004569 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.005288 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004570 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.005288 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006056 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007544 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009228 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009228 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007544 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007721 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007721 |
|
|||
|
| 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | 0.003937 |
|
|||
|
| 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | 0.003937 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014666 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005011 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009170 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007513 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007845 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010486 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007513 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007845 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007688 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009170 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004536 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010486 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005084 |
|
|||
|
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.003939 |
|
|||
|
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004557 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004536 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008399 |
|
|||
|
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.003939 |
|
|||
|
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004557 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008399 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005084 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005259 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.008581 |
|
|||
|
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004516 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016583 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005479 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005152 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007358 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005086 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005422 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005008 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005388 |
|
|||
|
| 1 7 6 5 | 5 2 1 2 | 57 46 | (+) 7245 | 0.003896 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004608 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004849 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004232 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004949 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007275 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004784 |
|
|||
|
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.003952 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005259 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008581 |
|
|||
|
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004516 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016584 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005479 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007358 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005086 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005152 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005008 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005388 |
|
|||
|
| 4 6 6 5 | 2 2 1 2 | 54 46 | (+) 11866 | 0.003896 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004608 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005423 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004232 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004949 |
|
|||
|
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003952 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004849 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004784 |
|
|||
|
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006056 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007688 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011803 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014666 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014125 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005011 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004880 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008365 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006984 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007518 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004701 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011803 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006653 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006094 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012474 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004880 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008365 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006984 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007518 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004691 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012474 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.016080 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004701 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006653 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004691 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014124 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016079 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199074
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9965 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3220 % / 0.6815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9324
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.701682 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.701681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.008065 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004733 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004733 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008065 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006570 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006570 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.017583 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017583 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006819 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006467 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006819 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006466 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | 0.004335 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004335 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.007861 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.007860 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.004840 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.005567 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004840 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.005567 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.006353 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.007726 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009486 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009486 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007726 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007860 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007860 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015546 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005675 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009366 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.008050 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.008111 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012635 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.008050 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.008111 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007860 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009366 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004491 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004995 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.012635 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005189 |
|
|||
|
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.004606 |
|
|||
|
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004149 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.004995 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009843 |
|
|||
|
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | 0.004606 |
|
|||
|
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | 0.004149 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.009843 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005189 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005357 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.008797 |
|
|||
|
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | 0.004601 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016946 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005546 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005151 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007496 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005151 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.004657 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005085 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005462 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004657 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.004901 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.004406 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004901 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.004803 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.006610 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.005183 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005357 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008797 |
|
|||
|
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004601 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016946 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.005546 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.007496 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005151 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005151 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.005085 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005462 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004657 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.004657 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004406 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004901 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004901 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005183 |
|
|||
|
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006353 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007860 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.011987 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015546 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.014660 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005675 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004959 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008491 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.007083 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007627 |
|
|||
|
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004490 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.004750 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011987 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006739 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.006169 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.014779 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.004959 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.008491 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.007083 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007627 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004741 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.014779 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.016510 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004750 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006739 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004741 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014661 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016510 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4399 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5091 % / 1.0510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 17 | | 0.699190 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.699133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.025306 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.026801 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.025307 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.026803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198434
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024981
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.0553178101816343
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -199.0541014499251844
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -199.0590512987566854
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -199.0593022846758799
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -199.0593246441332838
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -199.0593369392157967
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -199.0593349999691100
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -199.0593345528979512
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -199.0593344319215134
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -199.0593344124071962
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -199.0593344097111412
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -199.059334409711
|
|||
|
Final 2-norm of the CC vector function: 1.67027246D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5351673095
|
|||
|
|
|||
|
Total RSTAR energy: -199.0553178102
|
|||
|
|
|||
|
Total CCSD energy: -199.0593344097
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 20587
|
|||
|
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 1.0376963993 28.2371554146
|
|||
|
2 1.1202279348 30.4829527357
|
|||
|
3 1.1884421493 32.3391559365
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.021638010411948
|
|||
|
@@ 1 2 -197.939106474942946
|
|||
|
@@ 1 3 -197.870892260388274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0369 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.687636 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.687636 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037691 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037691 |
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.041696 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.041696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034427
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.4830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7978
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.329046 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.618834 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.618834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.053326 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.047789 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.047789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9389
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040808
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7424 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4496
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.898867 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.041267 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.041267 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.049872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9021
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196715
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036098
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
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 0.9655019954 26.2726457524
|
|||
|
2 1.0107338731 27.5034677556
|
|||
|
3 1.1353437697 30.8942755290
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.093832414306206
|
|||
|
@@ 1 2 -198.048600536588253
|
|||
|
@@ 1 3 -197.923990639963591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3530 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2980 % / 0.3490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3916
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 40 | | 0.205711 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.205711 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.647914 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.647914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9617
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1634 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2088 % / 0.6278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8870
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.684682 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.684682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030814 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199162
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0044 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2643 % / 0.7312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.954631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.021516 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.021516 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.030335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9556
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019956
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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 0.5715778055 15.5534232702
|
|||
|
2 0.8976971973 24.4275833396
|
|||
|
3 1.1693025537 31.8183410463
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.487756604251587
|
|||
|
@@ 2 2 -198.161637212423301
|
|||
|
@@ 2 3 -197.890031856014019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2107 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7893 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9035
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.927479 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.317433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.036833 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197191
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4355 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2014
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.306369 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.920976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041553 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.062511 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.048217 |
|
|||
|
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.964540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.052488 |
|
|||
|
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.053146 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.058468 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.050701 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.083009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195130
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043866
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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 0.5137738704 13.9804981857
|
|||
|
2 0.8662490624 23.5718360581
|
|||
|
3 1.1340178243 30.8581947175
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.545560539266148
|
|||
|
@@ 2 2 -198.193085347326161
|
|||
|
@@ 2 3 -197.925316585428362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2152 % / 0.6467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.909114 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.386122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.018985 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.023573 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.020302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199136
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2723 % / 0.8359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.373934 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.902392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022049 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.025794 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.021129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198889
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5003 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3969 % / 1.1028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.950147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.025434 |
|
|||
|
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.030822 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.032851 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.024861 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.041355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9528
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024492
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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 0.5715778055 15.5534232702
|
|||
|
2 0.8976971973 24.4275833396
|
|||
|
3 1.1693025537 31.8183410463
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.487756604251615
|
|||
|
@@ 3 2 -198.161637212423329
|
|||
|
@@ 3 3 -197.890031856014019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2107 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7893 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9035
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.927479 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.317433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.036833 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197191
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4355 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2014
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.306369 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.920976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041553 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.048217 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.062511 |
|
|||
|
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.964540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.053146 |
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.052488 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.050701 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.083009 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.058468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195130
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043866
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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 0.5137738704 13.9804981857
|
|||
|
2 0.8662490624 23.5718360581
|
|||
|
3 1.1340178243 30.8581947175
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.545560539266148
|
|||
|
@@ 3 2 -198.193085347326189
|
|||
|
@@ 3 3 -197.925316585428362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2152 % / 0.6467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.909114 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.386122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.018985 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.020302 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.023573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199136
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2723 % / 0.8359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.373934 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.902392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.021129 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.025794 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198889
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5003 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3969 % / 1.1028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.950147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.025434 |
|
|||
|
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.030822 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.024861 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.041355 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.032851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9528
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024492
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
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 1.0353146820 28.1723455900
|
|||
|
2 1.0376969222 28.2371696425
|
|||
|
3 1.2733341175 34.6491838987
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.024019727713977
|
|||
|
@@ 4 2 -198.021637487547025
|
|||
|
@@ 4 3 -197.786000292218574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1427 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.685721 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.685721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.036660 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.036660 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.036660 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.036660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197122
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.685967 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.685967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.039288 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043899 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039288 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3458 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6542 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0848
|
|||
|
|
|||
|
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 | 17 | | 0.679968 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.680034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.061860 |
|
|||
|
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.058731 |
|
|||
|
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.058738 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.051614 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.051610 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194264
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047557
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
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 1.0107326216 27.5034337010
|
|||
|
2 1.0347293619 28.1564182190
|
|||
|
3 1.2631259560 34.3714056943
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.048601788071636
|
|||
|
@@ 4 2 -198.024605047849150
|
|||
|
@@ 4 3 -197.796208453709141
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5034 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1634 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2088 % / 0.6278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8870
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.684683 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.684682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005762 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.003725 |
|
|||
|
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004127 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005395 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005230 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004966 |
|
|||
|
| 8 1 6 2 | 3 6 1 1 | 54 27 | (-) 1822 | -0.003664 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005762 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005230 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004966 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005395 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005228 |
|
|||
|
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004500 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004504 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006015 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.003725 |
|
|||
|
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004127 |
|
|||
|
| 4 5 2 6 | 3 6 1 1 | 24 57 | (-) 3832 | -0.003664 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006015 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005228 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004500 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004504 |
|
|||
|
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003903 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004211 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.003975 |
|
|||
|
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.003975 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005896 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005896 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007578 |
|
|||
|
| 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003744 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010000 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012119 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004181 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013818 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004075 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005361 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009338 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.006600 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009171 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004771 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010000 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012119 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004181 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004033 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010142 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014200 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007578 |
|
|||
|
| 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003744 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005361 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009338 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.006600 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009171 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005524 |
|
|||
|
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.003856 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.014200 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016998 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004771 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004033 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010142 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005524 |
|
|||
|
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.003856 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013818 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016998 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004075 |
|
|||
|
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.003844 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.003715 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.003844 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006836 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.010811 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007937 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004796 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007711 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006230 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.006726 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.005782 |
|
|||
|
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004190 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004405 |
|
|||
|
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.003727 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006488 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.006726 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.005782 |
|
|||
|
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004190 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.007631 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007027 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013593 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.015633 |
|
|||
|
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004154 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007711 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006230 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.007631 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007027 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013593 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.015633 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006488 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004405 |
|
|||
|
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.003727 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.010811 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007937 |
|
|||
|
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004154 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006836 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004796 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005978 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199162
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9391 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2272 % / 0.8337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6571
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.692286 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.692286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020763 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198936
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4398 % / 1.1442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8825
|
|||
|
|
|||
|
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 | 17 | | 0.684326 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.684277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.031273 |
|
|||
|
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.031269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025171
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8515882397 23.1728947786
|
|||
|
2 0.8911332908 24.2489703591
|
|||
|
3 1.0242451235 27.8711275820
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.207746170033033
|
|||
|
@@ 5 2 -198.168201118880745
|
|||
|
@@ 5 3 -198.035089286163753
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1729 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9661 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.694209 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.694209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055863 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.039549 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055863 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.039549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7507 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2493 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.656666 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.656666 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.253075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.036661 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.036661 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052314 |
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.037011 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.037011 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196724
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5517 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2914
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.921962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.038174 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.075947 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.045678 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.039457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9278
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196521
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7976095978 21.7040612143
|
|||
|
2 0.8310953447 22.6152547388
|
|||
|
3 0.9108746332 24.7861596105
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.261724811949023
|
|||
|
@@ 5 2 -198.228239065046154
|
|||
|
@@ 5 3 -198.148459776533826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2189 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2688 % / 0.5123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2705
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.692473 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.692473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.017924 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.017924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199217
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0959 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2358 % / 0.6683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.699962 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.699962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020401 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199094
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2023 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1987 % / 0.5989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.899051 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.409064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.019402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199201
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017862
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7390086118 20.1094472712
|
|||
|
2 0.9176341897 24.9700964989
|
|||
|
3 0.9856961111 26.8221555926
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.320325797872357
|
|||
|
@@ 6 2 -198.141700220054844
|
|||
|
@@ 6 3 -198.073638298639480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1094 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7110 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.973144 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.047222 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.046694 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044474 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037105 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.059407 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.042767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1842 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0206
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.926613 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.296900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.043057 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.041816 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.058937 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.044424 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196147
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.290100 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.856027 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.352865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.062824 |
|
|||
|
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.043312 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.079650 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.063017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195313
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043045
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7200447139 19.5934133575
|
|||
|
2 0.9032454476 24.5785589100
|
|||
|
3 0.9415299446 25.6203330680
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.339289695841018
|
|||
|
@@ 6 2 -198.156088962131236
|
|||
|
@@ 6 3 -198.117804465099994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0178 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2725 % / 0.7097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.985771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.023751 |
|
|||
|
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.020619 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023810 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.025840 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.022101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199015
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9183 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2210 % / 0.8607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5628
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.835696 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.517220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.023786 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198915
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3172 % / 0.9656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.535255 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.721795 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.399919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.029125 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.025355 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035458 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.026677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198713
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022653
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7390086118 20.1094472712
|
|||
|
2 0.9176341897 24.9700964989
|
|||
|
3 0.9856961111 26.8221555926
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.320325797872357
|
|||
|
@@ 7 2 -198.141700220054872
|
|||
|
@@ 7 3 -198.073638298639480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1094 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7110 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.973144 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.047222 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.046694 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.042767 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.059407 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037105 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044474 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1842 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0206
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.926613 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.296900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.043057 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.041816 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.044424 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.058937 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196147
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8222 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.290100 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.856027 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.352865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.062824 |
|
|||
|
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.043312 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.079650 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.063017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195313
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043045
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7200447139 19.5934133575
|
|||
|
2 0.9032454476 24.5785589100
|
|||
|
3 0.9415299446 25.6203330680
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.339289695841018
|
|||
|
@@ 7 2 -198.156088962131236
|
|||
|
@@ 7 3 -198.117804465099994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0178 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2725 % / 0.7097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.985771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.023751 |
|
|||
|
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.020619 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.022101 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.025840 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023810 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199015
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9183 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2210 % / 0.8607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5628
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.835696 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.517220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.023786 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198915
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3172 % / 0.9656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.535255 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.721795 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.399919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.029125 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.025355 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035458 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.026677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198713
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022653
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8515881514 23.1728923766
|
|||
|
2 0.8529885031 23.2109978845
|
|||
|
3 1.4616081065 39.7723797514
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.207746258303303
|
|||
|
@@ 8 2 -198.206345906612313
|
|||
|
@@ 8 3 -197.597726303174085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1729 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9660 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6533
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.694209 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.694209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.037450 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.037450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034837
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1114 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7982
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.694457 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.694457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.036726 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.036726 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197090
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.7724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1104 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4104
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 17 | | 0.687876 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.687917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.058486 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.058483 |
|
|||
|
| 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.046729 |
|
|||
|
| 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.046726 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195049
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044225
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8310949298 22.6152434506
|
|||
|
2 0.8540483298 23.2398372373
|
|||
|
3 1.4480282391 39.4028527610
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.228239479879477
|
|||
|
@@ 8 2 -198.205286079864578
|
|||
|
@@ 8 3 -197.611306170610504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0958 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2358 % / 0.6683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4690
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.699963 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.699963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007513 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004551 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004551 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007513 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006535 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006535 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.016951 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.016951 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005526 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005206 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005526 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005206 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004333 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004333 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.008030 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.008030 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.004648 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.005868 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004648 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.005868 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.005891 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008033 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008033 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.005891 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.006634 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.006634 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.012273 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004302 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008488 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006389 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006912 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.009629 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006389 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006912 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007033 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008488 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004353 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.009629 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005088 |
|
|||
|
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.003986 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004353 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.006208 |
|
|||
|
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.003986 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006208 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005088 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004090 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.008560 |
|
|||
|
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.003855 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.014890 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005842 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005344 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.005930 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005147 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005941 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.006354 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005319 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.003924 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004725 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005299 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006220 |
|
|||
|
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.003948 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005428 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004595 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007286 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005322 |
|
|||
|
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.003898 |
|
|||
|
| 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | 0.003841 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004090 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008560 |
|
|||
|
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.003855 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.014890 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005842 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005930 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005147 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005344 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.006354 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005319 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.003924 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004725 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005941 |
|
|||
|
| 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003841 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006220 |
|
|||
|
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.003948 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005428 |
|
|||
|
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003898 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005299 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.004595 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005322 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007033 |
|
|||
|
| 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003812 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011539 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.012273 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014829 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004302 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004492 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009480 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006098 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007041 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005270 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011539 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007735 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005150 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.013425 |
|
|||
|
| 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | 0.003812 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004492 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009480 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006098 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007041 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005306 |
|
|||
|
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004007 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013425 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017999 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005270 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007735 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005306 |
|
|||
|
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004007 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014829 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017999 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199094
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0060 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2609 % / 0.7330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.701170 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.701170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.007533 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004595 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004595 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007533 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006499 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006499 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.017070 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017070 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.005982 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005766 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005982 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005766 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | 0.004336 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004336 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.008105 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.008105 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.004827 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.006272 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004827 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006272 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006028 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008332 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008332 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006028 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007116 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007116 |
|
|||
|
| 5 6 1 7 | 1 2 1 1 | 1 38 | (-) 3553 | -0.004002 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.013012 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005009 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008594 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006881 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006900 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012301 |
|
|||
|
| 5 6 1 7 | 14 5 1 1 | 14 41 | (-) 3854 | 0.004002 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006881 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006900 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007146 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008594 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004244 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004925 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.012301 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005210 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.004925 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007503 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.007503 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005210 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.004006 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.008670 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.014907 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006056 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005422 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006012 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005422 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.004956 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.006729 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005642 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004355 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004956 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005466 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.005652 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005466 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.007004 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.004407 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.009710 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.008681 |
|
|||
|
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.004016 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004006 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008670 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.014907 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006056 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006012 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005422 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005422 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.006729 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005642 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004355 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004956 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.004956 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.005652 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005466 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005466 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004406 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.008681 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007146 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.011511 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.013012 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.015155 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005009 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004351 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009671 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006003 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.006973 |
|
|||
|
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004244 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005322 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011511 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.007752 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005203 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.016309 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.004351 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.009671 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006003 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.006972 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005395 |
|
|||
|
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | 0.004002 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.016309 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.018377 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005322 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007752 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005395 |
|
|||
|
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004002 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015155 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018377 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199004
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.4029 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2282 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4152 % / 1.3566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4458
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 17 | | 0.697848 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.697853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.029948 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.029947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198220
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026622
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.0593344097111412
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -199.0708207298393688
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -199.0705650281655039
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -199.0707357089696075
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -199.0707536308534884
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -199.0707476918967416
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -199.0707482263493091
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -199.0707481763363376
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -199.0707481429497534
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -199.0707481428771928
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -199.070748142877
|
|||
|
Final 2-norm of the CC vector function: 1.73160084D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5351673095
|
|||
|
|
|||
|
Total RSTAR energy: -199.0593344097
|
|||
|
|
|||
|
Total CC3 energy: -199.0707481429
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 20587
|
|||
|
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= 1.188442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0378411024 28.2410929863
|
|||
|
2 1.1153591861 30.3504673452
|
|||
|
3 1.1630334829 31.6477509521
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.032907040476601
|
|||
|
@@ 1 2 -197.955388956773220
|
|||
|
@@ 1 3 -197.907714659982901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4264 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.681845 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.681845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047435 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047435 |
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.045947 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.066011 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.045947 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.066011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195373
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.1546 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.8454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7280
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.300381 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.205876 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.591285 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.591285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.127254 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.139550 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.127254 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.139550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187781
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6478 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.0068 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.9932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1761
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 40 | | -0.058762 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.058762 |
|
|||
|
| 6 6 | 1 1 | 82 | | -0.107170 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.107170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.487890 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.452951 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.487890 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.452951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.034680
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196970
|
|||
|
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= 1.163033
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.037833 28.240865
|
|||
|
2 1.115414 30.351953
|
|||
|
3 1.163895 31.671191
|
|||
|
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= 1.163895
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.037834 28.240890
|
|||
|
2 1.115414 30.351955
|
|||
|
3 1.163870 31.670518
|
|||
|
|
|||
|
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.906877975547076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4459 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.681915 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.681915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047401 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047401 |
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.045572 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.065674 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.045572 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.065674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195393
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.3049 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.6951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.300783 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.205299 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.591872 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.591872 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.125879 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.138331 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.125879 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.138331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6705 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.9822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.0178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1753
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 40 | | -0.058953 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.058953 |
|
|||
|
| 6 6 | 1 1 | 82 | | -0.106488 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.106488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.487598 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.453320 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.487598 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.453320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9571
|
|||
|
|
|||
|
Printed all single excitations greater than 0.034538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196995
|
|||
|
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= 1.115414
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.037812 28.240297
|
|||
|
2 1.115511 30.354606
|
|||
|
|
|||
|
Converged root to diff. -0.000097 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.955236847900181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5975
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.682050 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.682050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047319 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047319 |
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.044883 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.065031 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.044883 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.065031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195430
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5737 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.301541 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.204227 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.592916 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.592916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.123376 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.136137 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.123376 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.136137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188227
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067606
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.037812
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.037783 28.239509
|
|||
|
|
|||
|
Converged root to diff. 0.000029 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.032965236845371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5378 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6272
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.682248 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.682248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047199 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047199 |
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.043835 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.064056 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.043835 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.064056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195487
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042248
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
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= 1.135344
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9682140989 26.3464458434
|
|||
|
2 1.0127128179 27.5573175820
|
|||
|
3 1.1359127174 30.9097573829
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.102534043950271
|
|||
|
@@ 1 2 -198.058035324984218
|
|||
|
@@ 1 3 -197.934835425448142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3635 % / 0.4034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3757
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 40 | | 0.206345 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.206345 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.647206 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.647206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199232
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9987 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2506 % / 0.7507 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.683777 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.683777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.035611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198996
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7766 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3281 % / 0.8952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9857
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.953916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.025331 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.025331 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198773
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022121
|
|||
|
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= 1.135913
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.968215 26.346476
|
|||
|
2 1.012714 27.557351
|
|||
|
3 1.135914 30.909793
|
|||
|
|
|||
|
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 -197.934834132508541
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3635 % / 0.4034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3757
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 40 | | 0.206345 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.206345 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.647206 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.647206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199232
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9987 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2506 % / 0.7507 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.683777 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.683777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.035611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198996
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7766 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3281 % / 0.8952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9857
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.953916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.025331 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.025331 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198773
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022121
|
|||
|
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= 1.012714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.968075 26.342651
|
|||
|
2 1.012589 27.553935
|
|||
|
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= 1.012589
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.968074 26.342645
|
|||
|
2 1.012588 27.553929
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.058159867443521
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2366 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3614 % / 0.4020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4015
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 40 | | 0.206288 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.206288 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.647239 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.647239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199235
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2494 % / 0.7471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.683813 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.683813 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.035458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199001
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019965
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.968074
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.968029 26.341417
|
|||
|
|
|||
|
Converged root to diff. 0.000045 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.102718834519493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.3414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2377 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3608 % / 0.4015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4100
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 40 | | 0.206266 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.206266 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.647251 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.647251 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199236
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017462
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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= 1.169303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5724193701 15.5763234104
|
|||
|
2 0.8970070026 24.4088021870
|
|||
|
3 1.1686984456 31.8019024276
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.498328772728058
|
|||
|
@@ 2 2 -198.173741140267282
|
|||
|
@@ 2 3 -197.902049697319796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7228 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.923462 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.321134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041484 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.310436 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.914319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048554 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.076896 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061234 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043617 |
|
|||
|
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.042961 |
|
|||
|
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.957151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.061044 |
|
|||
|
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060046 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.074808 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.057250 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.066677 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.097708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193477
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050660
|
|||
|
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= 1.168698
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.572419 15.576310
|
|||
|
2 0.897007 24.408791
|
|||
|
3 1.168697 31.801876
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.902050674974276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7228 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.923462 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.321132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041484 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.310433 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.914320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048554 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.076896 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061233 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043617 |
|
|||
|
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.042961 |
|
|||
|
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.957151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.061044 |
|
|||
|
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060046 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.074808 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.057250 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.066677 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.097708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193477
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050660
|
|||
|
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= 0.897007
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.572323 15.573715
|
|||
|
2 0.896995 24.408485
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.173752783770652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.923899 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.320378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041217 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196725
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5423 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.309297 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.915101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048028 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075732 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.060131 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043053 |
|
|||
|
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.042383 |
|
|||
|
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042227
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.572323
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.572252 15.571765
|
|||
|
|
|||
|
Converged root to diff. 0.000072 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.498496284295584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7827 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4847
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.924333 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.319644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.040930 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.050864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035874
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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= 1.134018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5147074535 14.0059022738
|
|||
|
2 0.8660766494 23.5671444631
|
|||
|
3 1.1337179105 30.8500336488
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.556040689345906
|
|||
|
@@ 2 2 -198.204671493441509
|
|||
|
@@ 2 3 -197.937030232360968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2525 % / 0.7626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.906083 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.390913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022108 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025791 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198982
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3514 % / 1.0715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3235
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.380208 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.897794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027496 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025794 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032631 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.024881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198572
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5450 % / 1.5169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.949241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.030195 |
|
|||
|
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036182 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.044039 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.029701 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.032395 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.048541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028719
|
|||
|
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= 1.133718
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.514707 14.005891
|
|||
|
2 0.866076 23.567126
|
|||
|
3 1.133717 30.850007
|
|||
|
|
|||
|
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 -197.937031223475572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2525 % / 0.7626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.906084 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.390912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022108 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025791 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198982
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3514 % / 1.0715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3235
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.380206 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.897795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027496 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025794 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032631 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.024881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198572
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5450 % / 1.5169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.949241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.030195 |
|
|||
|
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036182 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.044039 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.029701 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.032395 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.048541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028719
|
|||
|
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= 0.866076
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.514644 14.004171
|
|||
|
2 0.865995 23.564913
|
|||
|
|
|||
|
Converged root to diff. 0.000081 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.204753490636534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2503 % / 0.7559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.906474 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.390154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.021894 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025696 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020062
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5996 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3455 % / 1.0548 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3910
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.379064 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.898433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027015 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025288 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032078 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.024600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023668
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.514644
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.514603 14.003069
|
|||
|
|
|||
|
Converged root to diff. 0.000040 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.556144797263386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2479 % / 0.7481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.906902 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.389335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.021628 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025587 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019960
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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= 1.169303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5724193701 15.5763234104
|
|||
|
2 0.8970070026 24.4088021870
|
|||
|
3 1.1686984456 31.8019024276
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.498328772728058
|
|||
|
@@ 3 2 -198.173741140267310
|
|||
|
@@ 3 3 -197.902049697319796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7228 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.923462 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.321134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041484 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.310436 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.914319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.042961 |
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043617 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048554 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061234 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.076896 |
|
|||
|
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.957151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060046 |
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.061044 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.066677 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.097708 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.057250 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193477
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050660
|
|||
|
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= 1.168698
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.572419 15.576310
|
|||
|
2 0.897007 24.408791
|
|||
|
3 1.168697 31.801876
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.902050674974305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7228 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.923462 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.321132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041484 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.310433 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.914320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.042961 |
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043617 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048554 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061233 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.076896 |
|
|||
|
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.957151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060046 |
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.061044 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.066677 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.097708 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.057250 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193477
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050660
|
|||
|
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= 0.897007
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.572323 15.573715
|
|||
|
2 0.896995 24.408485
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.173752783770681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4581
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.923899 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.320378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041217 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196725
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5423 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.309297 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.915101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.042383 |
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043053 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048028 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.060131 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075732 |
|
|||
|
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042227
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.572323
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.572252 15.571765
|
|||
|
|
|||
|
Converged root to diff. 0.000072 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.498496284295612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7827 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4847
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.924333 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.319644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.040930 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.050864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035874
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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= 1.134018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5147074535 14.0059022738
|
|||
|
2 0.8660766494 23.5671444631
|
|||
|
3 1.1337179105 30.8500336488
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.556040689345906
|
|||
|
@@ 3 2 -198.204671493441509
|
|||
|
@@ 3 3 -197.937030232360968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2525 % / 0.7626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.906083 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.390913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022108 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022854 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198982
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3514 % / 1.0715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3235
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.380208 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.897794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.024881 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032631 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027496 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198572
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5450 % / 1.5169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.949241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.030195 |
|
|||
|
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036182 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.032395 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.048541 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.029701 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.044039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028719
|
|||
|
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= 1.133718
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.514707 14.005891
|
|||
|
2 0.866076 23.567126
|
|||
|
3 1.133717 30.850007
|
|||
|
|
|||
|
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 -197.937031223475572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2525 % / 0.7626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.906084 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.390912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022108 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022854 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198982
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3514 % / 1.0715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3235
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.380206 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.897795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.024881 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032631 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027496 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198572
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5450 % / 1.5169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.949241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.030195 |
|
|||
|
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036182 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.032395 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.048541 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.029701 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.044039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028719
|
|||
|
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= 0.866076
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.514644 14.004171
|
|||
|
2 0.865995 23.564913
|
|||
|
|
|||
|
Converged root to diff. 0.000081 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.204753490636563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2503 % / 0.7559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.906474 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.390154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.021894 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022700 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020062
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5996 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3455 % / 1.0548 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3910
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.379064 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.898433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.024600 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032078 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027015 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023668
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.514644
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.514603 14.003069
|
|||
|
|
|||
|
Converged root to diff. 0.000040 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.556144797263386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2479 % / 0.7481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.906902 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.389335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.021628 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022510 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019960
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
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= 1.273334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0371697787 28.2228253386
|
|||
|
2 1.0378763939 28.2420533165
|
|||
|
3 1.1600833245 31.5674730578
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.033578364196728
|
|||
|
@@ 4 2 -198.032871748991909
|
|||
|
@@ 4 3 -197.910664818405763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5686 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4314 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.683452 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.683452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.042246 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.042246 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042246 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.042246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196539
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3816 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.678101 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.678101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.094096 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.066899 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.066899 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.049045 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.9316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1453
|
|||
|
|
|||
|
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 | 17 | | 0.047384 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.047384 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.089631 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.089631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.799150 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.369191 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.369191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028764
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197921
|
|||
|
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= 1.160083
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.037048 28.219522
|
|||
|
2 1.037830 28.240778
|
|||
|
3 1.163992 31.673843
|
|||
|
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= 1.163992
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.037054 28.219673
|
|||
|
2 1.037833 28.240863
|
|||
|
3 1.163861 31.670273
|
|||
|
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= 1.163861
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.037054 28.219668
|
|||
|
2 1.037833 28.240860
|
|||
|
3 1.163866 31.670393
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.906882585080780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5851 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3182
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.683525 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.683525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.042067 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.042067 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042067 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.042067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5070 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4930 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1479
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.678554 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.678554 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.090711 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.065349 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.065349 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048891 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.048891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194429
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.9963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.0037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1427
|
|||
|
|
|||
|
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 | 17 | | 0.048280 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.048280 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.087099 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.087099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.797690 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.370785 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.370785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028258
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197994
|
|||
|
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= 1.037833
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.036929 28.216278
|
|||
|
2 1.037783 28.239508
|
|||
|
|
|||
|
Converged root to diff. 0.000050 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.032965299091813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6019 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.683596 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.683596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.041886 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.041886 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.041886 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.041886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196572
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6317 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.679005 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.679005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.087266 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.063754 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.063754 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048739 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.048739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194558
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046339
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.036929
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.036928 28.216246
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.033820161616404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6019 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.683596 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.683596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.041886 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.041886 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.041886 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.041886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196572
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036868
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
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= 1.263126
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0128529962 27.5611320287
|
|||
|
2 1.0343763486 28.1468122386
|
|||
|
3 1.1173186630 30.4037874235
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.057895146643801
|
|||
|
@@ 4 2 -198.036371794308508
|
|||
|
@@ 4 3 -197.953429479891156
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9932 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2518 % / 0.7549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.683745 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.683745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006068 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004794 |
|
|||
|
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.005003 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005721 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005845 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005290 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006068 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005845 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005290 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005721 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005918 |
|
|||
|
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.005015 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004750 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006335 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004794 |
|
|||
|
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.005003 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006335 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005918 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.005015 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004750 |
|
|||
|
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004299 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004531 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004213 |
|
|||
|
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004213 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006322 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006322 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007976 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011827 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013764 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004283 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.016137 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004079 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006296 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010695 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007380 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010264 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005070 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011827 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013764 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004283 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004452 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011181 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004123 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015951 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007976 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006296 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010695 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007380 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010264 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005809 |
|
|||
|
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004052 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015951 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019663 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005070 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004452 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011181 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004123 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005809 |
|
|||
|
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004052 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.016137 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019663 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004079 |
|
|||
|
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004302 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004211 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004302 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007385 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012190 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008426 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004849 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008811 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006652 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007163 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006120 |
|
|||
|
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004323 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004866 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007034 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007163 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006120 |
|
|||
|
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004323 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008602 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007894 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014884 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016978 |
|
|||
|
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004224 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008811 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006652 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008602 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007894 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014884 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016978 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007034 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004866 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012190 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008426 |
|
|||
|
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004224 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007385 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004849 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007377 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007377 |
|
|||
|
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004055 |
|
|||
|
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7782 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2781 % / 1.9437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.688317 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.688317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.074433 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.046835 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.046835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197766
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.4038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.5215 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8506 % / 84.6279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4122
|
|||
|
|
|||
|
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 | 17 | | 0.088248 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.088248 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.254190 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.254190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.752862 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.340136 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.340136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076214
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184909
|
|||
|
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= 1.117319
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.012692 27.556743
|
|||
|
2 1.034409 28.147688
|
|||
|
3 1.122614 30.547868
|
|||
|
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= 1.122614
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.012703 27.557049
|
|||
|
2 1.034415 28.147851
|
|||
|
3 1.122429 30.542834
|
|||
|
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= 1.122429
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.012703 27.557038
|
|||
|
2 1.034414 28.147845
|
|||
|
3 1.122435 30.543010
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.948313161933868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9993 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2504 % / 0.7503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9464
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.683789 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.683789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006061 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004757 |
|
|||
|
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004979 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005713 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005820 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005283 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006061 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005820 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005283 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005713 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005897 |
|
|||
|
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.005003 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004745 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006328 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004757 |
|
|||
|
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004979 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006328 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005897 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.005003 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004745 |
|
|||
|
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004288 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004524 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004208 |
|
|||
|
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004208 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006310 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006310 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007967 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011748 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013696 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004284 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.016042 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004082 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006255 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010642 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007346 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010221 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005059 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011748 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013696 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004284 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004435 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011147 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004100 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015880 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007967 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006255 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010642 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007346 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010221 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005802 |
|
|||
|
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004047 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015880 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019559 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005059 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004435 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011147 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004100 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005802 |
|
|||
|
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004047 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.016042 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019559 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004082 |
|
|||
|
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004291 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004198 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004291 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007363 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012137 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008413 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004851 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008766 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006642 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007151 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006114 |
|
|||
|
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004321 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004845 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007013 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007151 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006114 |
|
|||
|
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004321 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008576 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007873 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014851 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016945 |
|
|||
|
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004226 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008766 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006642 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008576 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007873 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014851 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016945 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007013 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004845 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012137 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008413 |
|
|||
|
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004226 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007363 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004851 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007329 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007329 |
|
|||
|
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004044 |
|
|||
|
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004044 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198997
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1478 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9054 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2762 % / 1.8183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.688751 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.688751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.069388 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.044596 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.044596 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197894
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.3108 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8538 % / 85.8354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3918
|
|||
|
|
|||
|
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 | 17 | | 0.088056 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.088056 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.242053 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.242053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.755961 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.344624 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.344624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186214
|
|||
|
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= 1.034414
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.012610 27.554516
|
|||
|
2 1.034420 28.148000
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.036328156692775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5545 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0027 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2496 % / 0.7478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9632
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.683811 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.683811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006057 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004734 |
|
|||
|
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004966 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005709 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005809 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005279 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006057 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005809 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005279 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005709 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005885 |
|
|||
|
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004996 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004742 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006325 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004734 |
|
|||
|
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004966 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006325 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005885 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004996 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004742 |
|
|||
|
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004283 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004520 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004205 |
|
|||
|
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004205 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006304 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006304 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007962 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011707 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013660 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004285 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015987 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004084 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006232 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010613 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007330 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010199 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005054 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011707 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013660 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004285 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004427 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011128 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004088 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015843 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007962 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006232 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010613 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007330 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010199 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005798 |
|
|||
|
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004045 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015843 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019498 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005054 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004427 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011128 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004088 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005798 |
|
|||
|
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004045 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015987 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019498 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004084 |
|
|||
|
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004284 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004191 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004284 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007354 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012108 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008406 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004851 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008741 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006636 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007145 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006111 |
|
|||
|
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004319 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004836 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007002 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007145 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006111 |
|
|||
|
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004319 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008562 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007860 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014833 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016927 |
|
|||
|
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004226 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008741 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006636 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008562 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007860 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014833 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016927 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007002 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004836 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012108 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008406 |
|
|||
|
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004226 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007354 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004851 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007299 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007299 |
|
|||
|
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004039 |
|
|||
|
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9708 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2753 % / 1.7540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.688977 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.688977 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.066682 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.043388 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.043388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197960
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028490
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.012610
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.012590 27.553965
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.058158528641485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5540 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2494 % / 0.7472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.683816 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.683816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006056 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004728 |
|
|||
|
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004963 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005708 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005806 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005277 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006056 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005806 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005277 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005708 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005883 |
|
|||
|
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004994 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004741 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006324 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004728 |
|
|||
|
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004963 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006324 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005883 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004994 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004741 |
|
|||
|
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004282 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004519 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004204 |
|
|||
|
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004204 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006302 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006302 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007961 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011699 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013653 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004284 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015976 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004084 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006228 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010607 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007327 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010195 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005053 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011699 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013653 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004284 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004425 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011124 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004085 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015835 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007961 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006228 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010607 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007327 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010195 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005797 |
|
|||
|
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004045 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015835 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019486 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005053 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004425 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011124 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004085 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005797 |
|
|||
|
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004045 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015976 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019486 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004084 |
|
|||
|
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004282 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004189 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004282 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007351 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012102 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008404 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004850 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008736 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006634 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007143 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006110 |
|
|||
|
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004319 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004834 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007000 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007143 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006110 |
|
|||
|
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004319 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008559 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007857 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014828 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016923 |
|
|||
|
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004226 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008736 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006634 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008559 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007857 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014828 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016923 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007000 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004834 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012102 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008404 |
|
|||
|
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004226 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007351 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004850 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007292 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007292 |
|
|||
|
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004037 |
|
|||
|
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199001
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003993
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.024245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8531835554 23.2163055275
|
|||
|
2 0.8932321197 24.3060823971
|
|||
|
3 1.0233627596 27.8471172383
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.217564587480013
|
|||
|
@@ 5 2 -198.177516023206039
|
|||
|
@@ 5 3 -198.047385383251310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3473 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.691909 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.691909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062301 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043593 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062301 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196313
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0510 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.653341 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.653341 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.256408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040150 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040150 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059085 |
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042963 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042963 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059085 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196011
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7805 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.920026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.042608 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.083661 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.050516 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.044177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9272
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195735
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041083
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.023363
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.853182 23.216271
|
|||
|
2 0.893230 24.306038
|
|||
|
3 1.023362 27.847096
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.047386160271628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3473 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.691909 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.691909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062301 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043593 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062301 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196313
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0510 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9318
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.653342 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.653342 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.256404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040150 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040150 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059085 |
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042963 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042963 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059085 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196011
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7805 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.920026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.042608 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.083661 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.050516 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.044177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9272
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195735
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041083
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.893230
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.853061 23.212983
|
|||
|
2 0.893065 24.301540
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.893065
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.853061 23.212978
|
|||
|
2 0.893065 24.301532
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.177683234200316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2130 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3676 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1507
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.691984 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.691984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062072 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043450 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062072 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196334
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0745 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9472
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.653525 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.653525 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.256061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040065 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040065 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058852 |
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042744 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042744 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.058852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196035
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039626
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.853061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.853030 23.212126
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.217718189357242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3730 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1547
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.692006 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.692006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062011 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043419 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062011 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196340
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038089
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.910875
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8001127601 21.7721757274
|
|||
|
2 0.8329476952 22.6656597609
|
|||
|
3 0.9112845374 24.7973136713
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.270635382738448
|
|||
|
@@ 5 2 -198.237800447676364
|
|||
|
@@ 5 3 -198.159463605496967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0619 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3235 % / 0.6147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2759
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.691917 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.691917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020744 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2856 % / 0.8061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.699210 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.699210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023191 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021669 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023191 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198905
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0707 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2314 % / 0.6978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.897210 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.411283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.021023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019280
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.911285
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.800114 21.772200
|
|||
|
2 0.832949 22.665684
|
|||
|
3 0.911285 24.797321
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.159463326504607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0619 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3235 % / 0.6147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2759
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.691917 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.691917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020744 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2856 % / 0.8061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.699210 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.699210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023191 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021669 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023191 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198905
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0707 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2314 % / 0.6978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.897210 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.411283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.021023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019280
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.832949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.800025 21.769787
|
|||
|
2 0.832870 22.663557
|
|||
|
|
|||
|
Converged root to diff. 0.000078 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.237877730881650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7698 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0647 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3224 % / 0.6129 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.691930 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.691930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020685 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199063
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9118 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2847 % / 0.8036 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5338
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.699223 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.699223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023130 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021606 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023130 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198909
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020864
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.800025
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.799992 21.768884
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.270756338365743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0658 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3220 % / 0.6122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.691936 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.691936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020665 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199064
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019331
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.985696
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7403777264 20.1467027735
|
|||
|
2 0.9185450426 24.9948820677
|
|||
|
3 0.9844491150 26.7882231026
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.330370416481372
|
|||
|
@@ 6 2 -198.152203100299374
|
|||
|
@@ 6 3 -198.086299027909035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8929
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.969740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051609 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052814 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.050239 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042928 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.068334 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195949
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4420
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.916992 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.310473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046244 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.055372 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066446 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051604 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8528 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.299911 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.843535 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.353348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.080237 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.093095 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.055240 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.081228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049587
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.984449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.740376 20.146646
|
|||
|
2 0.918543 24.994837
|
|||
|
3 0.984449 26.788208
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.086299570955589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8929
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.969740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051609 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052814 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.050239 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042928 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.068334 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195949
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4420
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.916995 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.310465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046245 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.055371 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066446 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051604 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8528 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.299901 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.843538 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.353348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.080237 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.093095 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.055240 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.081228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049587
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.918543
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.740301 20.144624
|
|||
|
2 0.918489 24.993349
|
|||
|
|
|||
|
Converged root to diff. 0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.152259441950463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.969801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051556 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052704 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.050129 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042816 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.068168 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050536 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195962
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1933 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.917096 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.310414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046207 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.055146 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066295 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051453 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195134
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043848
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.740301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.740121 20.139716
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.740121
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.740121 20.139709
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.330627450505659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0336 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9206
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.969957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051422 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052431 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.049864 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042541 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.067735 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195994
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039831
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.941530
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7219967176 19.6465300807
|
|||
|
2 0.9046779274 24.6175386689
|
|||
|
3 0.9408970047 25.6031098976
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.348751425285826
|
|||
|
@@ 6 2 -198.166070215472644
|
|||
|
@@ 6 3 -198.129851138149490
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3356 % / 0.8678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.984707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025959 |
|
|||
|
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022811 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027100 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.022059 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029956 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026013 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198793
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6314 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2734 % / 1.0951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.813090 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.544762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.026006 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.025313 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198627
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3296 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3931 % / 1.2773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.553251 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.706173 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.399041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.037968 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.028406 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041516 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198323
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025849
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.940897
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.721995 19.646483
|
|||
|
2 0.904676 24.617499
|
|||
|
3 0.940896 25.603079
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.129852275328602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3356 % / 0.8678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.984707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025959 |
|
|||
|
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022811 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027100 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.022059 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029956 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026013 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198793
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2734 % / 1.0951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.813096 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.544755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.026005 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.025312 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198627
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3296 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3931 % / 1.2773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.553243 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.706179 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.399043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.037968 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.028406 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041517 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198323
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025849
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.904676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.721951 19.645298
|
|||
|
2 0.904650 24.616788
|
|||
|
|
|||
|
Converged root to diff. 0.000026 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.166097802843268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7985 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3350 % / 0.8664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.984720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025945 |
|
|||
|
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022796 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027072 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.022033 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029921 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6337 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2729 % / 1.0934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.813118 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.544747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.025970 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.025280 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198629
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023377
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.721951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.721740 19.639534
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.721740
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.721739 19.639520
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.349009039867951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3323 % / 0.8593 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.984766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025876 |
|
|||
|
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022725 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026912 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021887 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029704 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198805
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021833
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.985696
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7403777264 20.1467027735
|
|||
|
2 0.9185450426 24.9948820677
|
|||
|
3 0.9844491150 26.7882231026
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.330370416481372
|
|||
|
@@ 7 2 -198.152203100299374
|
|||
|
@@ 7 3 -198.086299027909035
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8929
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.969740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051609 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052814 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050689 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.068334 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042928 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.050239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195949
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4420
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.916992 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.310473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046244 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.055372 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051604 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066446 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8528 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.299911 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.843535 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.353348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.080237 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.093095 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.055240 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.081228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049587
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.984449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.740376 20.146646
|
|||
|
2 0.918543 24.994837
|
|||
|
3 0.984449 26.788208
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.086299570955617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8929
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.969740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051609 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052814 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050689 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.068334 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042928 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.050239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195949
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4420
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.916995 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.310465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046245 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.055371 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051604 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066446 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8528 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.299901 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.843538 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.353348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.080237 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.093095 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.055240 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.081228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049587
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.918543
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.740301 20.144624
|
|||
|
2 0.918489 24.993349
|
|||
|
|
|||
|
Converged root to diff. 0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.152259441950491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.969801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051556 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052704 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050536 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.068168 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042816 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.050129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195962
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1933 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.917096 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.310414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046207 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.055146 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051453 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066295 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195134
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043848
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.740301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.740121 20.139716
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.740121
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.740121 20.139709
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.330627450505659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0336 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9206
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.969957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051422 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052431 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050133 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.067735 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042541 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.049864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195994
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039831
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.941530
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7219967176 19.6465300807
|
|||
|
2 0.9046779274 24.6175386689
|
|||
|
3 0.9408970047 25.6031098976
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.348751425285826
|
|||
|
@@ 7 2 -198.166070215472644
|
|||
|
@@ 7 3 -198.129851138149519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3356 % / 0.8678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.984707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025959 |
|
|||
|
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022811 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026013 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029956 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.022059 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198793
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6314 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2734 % / 1.0951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.813090 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.544762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.026006 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.025313 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198627
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3296 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3931 % / 1.2773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.553251 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.706173 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.399041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.037968 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.028406 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041516 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198323
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025849
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.940897
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.721995 19.646483
|
|||
|
2 0.904676 24.617499
|
|||
|
3 0.940896 25.603079
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.129852275328602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7967 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3356 % / 0.8678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.984707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025959 |
|
|||
|
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022811 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026013 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029956 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.022059 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198793
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2734 % / 1.0951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.813096 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.544755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.026005 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.025312 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198627
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3296 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3931 % / 1.2773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.553243 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.706179 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.399043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.037968 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.028406 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041517 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198323
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025849
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.904676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.721951 19.645298
|
|||
|
2 0.904650 24.616788
|
|||
|
|
|||
|
Converged root to diff. 0.000026 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.166097802843268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7985 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3350 % / 0.8664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.984720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025945 |
|
|||
|
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022796 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025980 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029921 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.022033 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027072 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6337 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2729 % / 1.0934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.813118 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.544747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.025970 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.025280 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198629
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023377
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.721951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.721740 19.639534
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.721740
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.721739 19.639520
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.349009039867980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3323 % / 0.8593 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.984766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025876 |
|
|||
|
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022725 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025773 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029704 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021887 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198805
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021833
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.461608
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8537020180 23.2304136122
|
|||
|
2 0.8551879225 23.2708471298
|
|||
|
3 1.3252779604 36.0626477647
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.217046124892704
|
|||
|
@@ 8 2 -198.215560220415568
|
|||
|
@@ 8 3 -197.745470182502999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.691609 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.691609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.043214 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.043214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4435 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.691980 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.691980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.042560 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196411
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.0626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.019702 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.019703 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.593482 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.328459 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.593471 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.328454 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005702
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199919
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.325278
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.853519 23.225423
|
|||
|
2 0.854998 23.265676
|
|||
|
3 1.330949 36.216970
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.330949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.853528 23.225691
|
|||
|
2 0.855008 23.265963
|
|||
|
3 1.330722 36.210791
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.330722
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.853528 23.225680
|
|||
|
2 0.855008 23.265951
|
|||
|
3 1.330731 36.211038
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.740016928160458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2942 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0975
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.691711 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.691711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.042964 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196259
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038501
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4691 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.692074 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.692074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.042308 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196437
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.2110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0805 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.019603 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.019603 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.591480 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.331415 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.591476 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.331413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005676
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199919
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.855008
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.853029 23.212097
|
|||
|
2 0.854486 23.251737
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.854486
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.853028 23.212078
|
|||
|
2 0.854485 23.251717
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.216263240535255
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.692006 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.692006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.042238 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042238 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196340
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2847
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.692349 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.692349 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.041587 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.041587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196513
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037185
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.853028
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.853026 23.212028
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.217721797132100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.692006 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.692006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.042238 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042238 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196340
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038087
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.448028
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8336227015 22.6840276165
|
|||
|
2 0.8562917957 23.3008850482
|
|||
|
3 1.2609091574 34.3110835362
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.237125441381977
|
|||
|
@@ 8 2 -198.214456347191714
|
|||
|
@@ 8 3 -197.809838985464978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2930 % / 0.8275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.699092 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.699092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.008015 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004696 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004696 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008015 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006905 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006905 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018588 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018588 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006439 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006051 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006439 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006051 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004415 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004415 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009207 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009207 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005664 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006931 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005664 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006931 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006457 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008652 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008652 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006457 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007293 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007293 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015263 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004369 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009069 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006907 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007456 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011116 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006907 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007456 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007420 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009069 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004832 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011116 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005133 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004832 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007343 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007343 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005133 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004393 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009861 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016511 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006173 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005697 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006687 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005515 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006283 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007293 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006203 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004461 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005012 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005761 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007650 |
|
|||
|
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004722 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005940 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004823 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.006118 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007945 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005758 |
|
|||
|
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004344 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004393 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009861 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016511 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006173 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006687 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005515 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005697 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007293 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006203 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004461 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005012 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006283 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007650 |
|
|||
|
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004722 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005940 |
|
|||
|
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004344 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005761 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004823 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006118 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005758 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007420 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013456 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015263 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017523 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004369 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005407 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011063 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006837 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007909 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005679 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013456 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008437 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004379 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005215 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015444 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005407 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.011063 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006837 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007909 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005578 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015444 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020928 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005679 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008437 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004379 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005578 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017523 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020928 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005215 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7458 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3379 % / 0.9163 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8730
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.700160 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.700160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.008038 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004741 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004741 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008038 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006872 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006872 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018773 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018773 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006926 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006669 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006926 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006669 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.009332 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009332 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.005869 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.007397 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005869 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007397 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006602 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008944 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008944 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006602 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007797 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007797 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.016225 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005097 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009200 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007460 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007451 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.013879 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007460 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007451 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007550 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009200 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004780 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005453 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.013879 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005271 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005453 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008820 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008820 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005271 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.010003 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016578 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006384 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005769 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006809 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005769 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005223 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007798 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006604 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004966 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005223 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005881 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.007033 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005881 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010885 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.007423 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.012974 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.011550 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | -0.004872 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.004964 |
|
|||
|
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.005130 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.010003 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016578 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006384 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006809 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005769 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005769 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.007798 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006604 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004966 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.005223 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005223 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007033 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005881 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005881 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007423 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.004964 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.011550 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007550 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013445 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016225 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017981 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005097 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005317 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011317 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006747 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007855 |
|
|||
|
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004780 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005710 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013445 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.008449 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.004500 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005276 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018503 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005317 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.011317 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006747 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007855 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005669 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018503 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021392 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005710 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008449 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004500 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005669 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017981 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021392 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0709 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 28.5998 % / 71.3293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.016465 |
|
|||
|
| 2 7 | 2 1 | 38 | | 0.007125 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.016465 |
|
|||
|
| 3 6 | 2 1 | 31 | | -0.007125 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.445256 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.499037 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.261270 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.286906 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.499036 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.286906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005326
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199929
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.260909
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.833352 22.676651
|
|||
|
2 0.856042 23.294101
|
|||
|
3 1.269245 34.537913
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.269245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.833374 22.677269
|
|||
|
2 0.856066 23.294740
|
|||
|
3 1.268893 34.528335
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.268893
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.833373 22.677243
|
|||
|
2 0.856065 23.294713
|
|||
|
3 1.268908 34.528740
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.801840265661298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8905 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2902 % / 0.8194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4408
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.699137 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.699137 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007999 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004692 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004692 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007999 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006898 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006898 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018531 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018531 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006408 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006021 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006408 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006021 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004417 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004417 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009161 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009161 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005620 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006885 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005620 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006885 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006428 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008623 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008623 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006428 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007261 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007261 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015075 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004372 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009050 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006890 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007438 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011031 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006890 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007438 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007409 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009050 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004817 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011031 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005134 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004817 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007269 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007269 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005134 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004382 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009809 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016453 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006163 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005686 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006649 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005504 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006274 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007249 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006156 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004441 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005003 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005745 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007571 |
|
|||
|
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004682 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005922 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004751 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.006064 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007923 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005744 |
|
|||
|
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004329 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004382 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009809 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016453 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006163 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006649 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005504 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005686 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007249 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006156 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004441 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005003 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006274 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007571 |
|
|||
|
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004682 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005922 |
|
|||
|
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004329 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005745 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004751 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006064 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005744 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007409 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013347 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015075 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017363 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004372 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005347 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010974 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006794 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007859 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005661 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013347 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008402 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004346 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005220 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015329 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005347 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010974 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006794 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007859 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005568 |
|
|||
|
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004224 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015329 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020756 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005661 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008402 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004346 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005568 |
|
|||
|
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004224 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017363 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020756 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7597 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3338 % / 0.9065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9234
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.700215 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.700215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.008020 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004737 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004737 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008020 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006864 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006864 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018711 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018711 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006893 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006637 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006893 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006637 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.009283 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009283 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.005821 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.007346 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005821 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007346 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006573 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008913 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008913 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006573 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007762 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007762 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.016022 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005100 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009178 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007439 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007431 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.013790 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007439 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007431 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007538 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009178 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004762 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005436 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.013790 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005272 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005436 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008744 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008744 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005272 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.009948 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016515 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006374 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005758 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006769 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005758 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005214 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007750 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006554 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004945 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005214 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005869 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.006960 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005869 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010640 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.007233 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.012821 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.011418 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | -0.004791 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.004895 |
|
|||
|
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.005077 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009948 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016515 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006374 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006769 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005758 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005758 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.007750 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006554 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004945 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.005214 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005214 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006960 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005869 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005869 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007233 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.004895 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.011418 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007538 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013334 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016022 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017815 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005100 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005253 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011224 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006703 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007805 |
|
|||
|
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004762 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005692 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013334 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.008415 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.004466 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005279 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018380 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005253 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.011224 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006703 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007805 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005660 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018380 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021214 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005692 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008415 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004466 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005660 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017815 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021214 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198756
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0714 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 28.3898 % / 71.5388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.016411 |
|
|||
|
| 2 7 | 2 1 | 38 | | 0.007306 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.016411 |
|
|||
|
| 3 6 | 2 1 | 31 | | -0.007306 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.441143 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.497533 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.263691 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.290545 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.497533 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.290545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005344
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199929
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.856065
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.832896 22.664240
|
|||
|
2 0.855621 23.282637
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.855621
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.832895 22.664214
|
|||
|
2 0.855620 23.282610
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.215127949103334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9108 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2849 % / 0.8042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.699218 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.699218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007964 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004684 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004684 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007964 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006881 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006881 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018420 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018420 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006343 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005962 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006343 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005962 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004419 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004419 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009074 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009074 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005531 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006795 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005531 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006795 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006374 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008566 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008566 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006374 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007199 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007199 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014737 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004375 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009008 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006851 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007398 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010882 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006851 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007398 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007385 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009008 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004785 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010882 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005135 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004785 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007140 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007140 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005135 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004359 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009709 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016339 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006142 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005664 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006578 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005480 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006254 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007172 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006072 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004405 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004985 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005714 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007433 |
|
|||
|
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004609 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005889 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004560 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005925 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007883 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005718 |
|
|||
|
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004300 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004359 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009709 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016339 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006142 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006578 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005480 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005664 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007172 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006072 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004405 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004985 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006254 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007433 |
|
|||
|
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004609 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005889 |
|
|||
|
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004300 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005714 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004560 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005925 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005718 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007385 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013151 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014737 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017074 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004375 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005240 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010814 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006717 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007771 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005626 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013151 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008341 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004285 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005223 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015125 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005240 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010814 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006717 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007771 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005550 |
|
|||
|
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004212 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015125 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020446 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005626 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008341 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004285 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005550 |
|
|||
|
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004212 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017074 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020446 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198908
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7851 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3263 % / 0.8886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.700313 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.700313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.007986 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004729 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004729 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007986 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006848 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006848 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018594 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018594 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006828 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006575 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006828 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006575 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | 0.004423 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004423 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.009191 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009191 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.005730 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.007252 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005730 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007252 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006518 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008856 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008856 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006518 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007697 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007697 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015659 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005104 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009135 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007398 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007393 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.013628 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007398 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007393 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007513 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009135 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004727 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005402 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.013628 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005272 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005402 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008605 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008605 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005272 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.009844 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016396 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006354 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005736 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006695 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005736 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005198 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007660 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006464 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004904 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005198 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005844 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.006827 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005844 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010216 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.006910 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.012534 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.011176 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | -0.004648 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.004766 |
|
|||
|
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.004981 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009844 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016396 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006354 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006695 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005736 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005736 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.007660 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006464 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004904 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.005198 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005198 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006827 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005844 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005844 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006910 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.004766 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.011176 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007513 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013133 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015659 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017513 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005104 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005140 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011055 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006624 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007714 |
|
|||
|
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004727 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005658 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013133 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.008352 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005283 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018156 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005140 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.011055 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006624 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007714 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005641 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018156 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.020889 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005658 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008352 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005641 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017513 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020889 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198781
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004409
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.832895
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.832873 22.663624
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.237875266387931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2847 % / 0.8036 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5337
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.699222 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.699222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007961 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004684 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004684 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007961 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006880 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006880 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018415 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018415 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006339 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005958 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006339 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005958 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004419 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004419 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009071 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009071 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005527 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006791 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005527 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006791 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006370 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008561 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008561 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006370 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007195 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007195 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014725 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004376 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009005 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006849 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007396 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010875 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006849 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007396 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007383 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009005 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004783 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010875 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005136 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004783 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007135 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007135 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005136 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004357 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009705 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016333 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006142 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005663 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006574 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005479 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006253 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007170 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006068 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004404 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004984 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005712 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007430 |
|
|||
|
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004607 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005887 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004553 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005919 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007880 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005716 |
|
|||
|
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004298 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004357 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009705 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016333 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006142 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006574 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005479 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005663 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007170 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006068 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004404 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004984 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006253 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007430 |
|
|||
|
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004607 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005887 |
|
|||
|
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004298 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005712 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004553 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005919 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005716 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007383 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013140 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014725 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017065 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004376 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005235 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010807 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006711 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007766 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005624 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013140 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008338 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004282 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005223 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015115 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005235 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010807 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006711 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007766 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005549 |
|
|||
|
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004211 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015115 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020436 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005624 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008338 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004282 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005549 |
|
|||
|
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004211 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017065 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020436 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198909
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004173
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5351673095
|
|||
|
Total MP2 energy: -199.0527816123
|
|||
|
Total CC2 energy: -199.0553178102
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.0373784 | 28.22850 | 227678.238 | 97.49 |
|
|||
|
| ^1Ag | 2 | 1.1156710 | 30.35895 | 244861.477 | 96.60 |
|
|||
|
| ^1Ag | 3 | 1.1862641 | 32.27989 | 260354.871 | 97.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.9657442 | 26.27924 | 211956.344 | 99.33 |
|
|||
|
| ^3Ag | 2 | 1.0095655 | 27.47167 | 221574.005 | 99.14 |
|
|||
|
| ^3Ag | 3 | 1.1351341 | 30.88857 | 249133.147 | 99.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5695842 | 15.49918 | 125009.290 | 97.44 |
|
|||
|
| ^1B3u | 2 | 0.8960345 | 24.38234 | 196656.842 | 96.86 |
|
|||
|
| ^1B3u | 3 | 1.1664029 | 31.73944 | 255995.853 | 95.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5137799 | 13.98066 | 112761.654 | 99.17 |
|
|||
|
| ^3B3u | 2 | 0.8654984 | 23.55141 | 189954.935 | 98.94 |
|
|||
|
| ^3B3u | 3 | 1.1327653 | 30.82411 | 248613.238 | 98.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5695842 | 15.49918 | 125009.290 | 97.44 |
|
|||
|
| ^1B2u | 2 | 0.8960345 | 24.38234 | 196656.842 | 96.86 |
|
|||
|
| ^1B2u | 3 | 1.1664029 | 31.73944 | 255995.853 | 95.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5137799 | 13.98066 | 112761.654 | 99.17 |
|
|||
|
| ^3B2u | 2 | 0.8654984 | 23.55141 | 189954.935 | 98.94 |
|
|||
|
| ^3B2u | 3 | 1.1327653 | 30.82411 | 248613.238 | 98.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0336490 | 28.12702 | 226859.728 | 97.32 |
|
|||
|
| ^1B1g | 2 | 1.0373786 | 28.22851 | 227678.282 | 97.13 |
|
|||
|
| ^1B1g | 3 | 1.2710107 | 34.58596 | 278954.611 | 95.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0095653 | 27.47167 | 221573.973 | 99.14 |
|
|||
|
| ^3B1g | 2 | 1.0346830 | 28.15516 | 227086.667 | 99.02 |
|
|||
|
| ^3B1g | 3 | 1.2582450 | 34.23859 | 276152.861 | 98.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8498878 | 23.12662 | 186528.802 | 97.21 |
|
|||
|
| ^1B1u | 2 | 0.8852175 | 24.08799 | 194282.786 | 96.87 |
|
|||
|
| ^1B1u | 3 | 1.0222895 | 27.81791 | 224366.611 | 96.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7972314 | 21.69377 | 174972.068 | 99.20 |
|
|||
|
| ^3B1u | 2 | 0.8294484 | 22.57044 | 182042.888 | 99.08 |
|
|||
|
| ^3B1u | 3 | 0.9146270 | 24.88827 | 200737.424 | 99.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.7364350 | 20.03942 | 161628.802 | 96.96 |
|
|||
|
| ^1B2g | 2 | 0.9177309 | 24.97273 | 201418.651 | 96.79 |
|
|||
|
| ^1B2g | 3 | 0.9869889 | 26.85733 | 216619.016 | 96.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.7176509 | 19.52828 | 157506.172 | 99.00 |
|
|||
|
| ^3B2g | 2 | 0.9044064 | 24.61015 | 198494.264 | 99.00 |
|
|||
|
| ^3B2g | 3 | 0.9415789 | 25.62166 | 206652.677 | 98.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.7364350 | 20.03942 | 161628.802 | 96.96 |
|
|||
|
| ^1B3g | 2 | 0.9177309 | 24.97273 | 201418.651 | 96.79 |
|
|||
|
| ^1B3g | 3 | 0.9869889 | 26.85733 | 216619.016 | 96.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.7176509 | 19.52828 | 157506.172 | 99.00 |
|
|||
|
| ^3B3g | 2 | 0.9044064 | 24.61015 | 198494.264 | 99.00 |
|
|||
|
| ^3B3g | 3 | 0.9415789 | 25.62166 | 206652.677 | 98.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8498876 | 23.12662 | 186528.765 | 97.21 |
|
|||
|
| ^1Au | 2 | 0.8512482 | 23.16364 | 186827.387 | 97.31 |
|
|||
|
| ^1Au | 3 | 1.4584036 | 39.68518 | 320082.591 | 95.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8294493 | 22.57046 | 182043.073 | 99.08 |
|
|||
|
| ^3Au | 2 | 0.8525275 | 23.19845 | 187108.161 | 99.00 |
|
|||
|
| ^3Au | 3 | 1.4453291 | 39.32941 | 317213.077 | 98.44 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.0179394166
|
|||
|
2 ^1Ag -197.9396468203
|
|||
|
3 ^1Ag -197.8690537232
|
|||
|
1 ^3Ag -198.0895736408
|
|||
|
2 ^3Ag -198.0457523511
|
|||
|
3 ^3Ag -197.9201836610
|
|||
|
1 ^1B3u -198.4857335682
|
|||
|
2 ^1B3u -198.1592832991
|
|||
|
3 ^1B3u -197.8889148686
|
|||
|
1 ^3B3u -198.5415379050
|
|||
|
2 ^3B3u -198.1898194344
|
|||
|
3 ^3B3u -197.9225525394
|
|||
|
1 ^1B2u -198.4857335682
|
|||
|
2 ^1B2u -198.1592832991
|
|||
|
3 ^1B2u -197.8889148686
|
|||
|
1 ^3B2u -198.5415379050
|
|||
|
2 ^3B2u -198.1898194344
|
|||
|
3 ^3B2u -197.9225525394
|
|||
|
1 ^1B1g -198.0216688229
|
|||
|
2 ^1B1g -198.0179392196
|
|||
|
3 ^1B1g -197.7843070723
|
|||
|
1 ^3B1g -198.0457524970
|
|||
|
2 ^3B1g -198.0206348155
|
|||
|
3 ^3B1g -197.7970727820
|
|||
|
1 ^1B1u -198.2054300452
|
|||
|
2 ^1B1u -198.1701002969
|
|||
|
3 ^1B1u -198.0330283013
|
|||
|
1 ^3B1u -198.2580864030
|
|||
|
2 ^3B1u -198.2258693731
|
|||
|
3 ^3B1u -198.1406907991
|
|||
|
1 ^1B2g -198.3188827950
|
|||
|
2 ^1B2g -198.1375869035
|
|||
|
3 ^1B2g -198.0683289431
|
|||
|
1 ^3B2g -198.3376668796
|
|||
|
2 ^3B2g -198.1509113894
|
|||
|
3 ^3B2g -198.1137389223
|
|||
|
1 ^1B3g -198.3188827950
|
|||
|
2 ^1B3g -198.1375869035
|
|||
|
3 ^1B3g -198.0683289431
|
|||
|
1 ^3B3g -198.3376668796
|
|||
|
2 ^3B3g -198.1509113894
|
|||
|
3 ^3B3g -198.1137389223
|
|||
|
1 ^1Au -198.2054302126
|
|||
|
2 ^1Au -198.2040695938
|
|||
|
3 ^1Au -197.5969142021
|
|||
|
1 ^3Au -198.2258685309
|
|||
|
2 ^3Au -198.2027902932
|
|||
|
3 ^3Au -197.6099886724
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5351673095
|
|||
|
Total RSTAR energy: -199.0553178102
|
|||
|
Total CCSD energy: -199.0593344097
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.0376964 | 28.23716 | 227748.033 | 97.04 |
|
|||
|
| ^1Ag | 2 | 1.1202279 | 30.48295 | 245861.611 | 95.84 |
|
|||
|
| ^1Ag | 3 | 1.1884421 | 32.33916 | 260832.900 | 96.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.9655020 | 26.27265 | 211903.193 | 99.35 |
|
|||
|
| ^3Ag | 2 | 1.0107339 | 27.50347 | 221830.442 | 99.16 |
|
|||
|
| ^3Ag | 3 | 1.1353438 | 30.89428 | 249179.153 | 99.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5715778 | 15.55342 | 125446.827 | 97.21 |
|
|||
|
| ^1B3u | 2 | 0.8976972 | 24.42758 | 197021.760 | 96.44 |
|
|||
|
| ^1B3u | 3 | 1.1693026 | 31.81834 | 256632.245 | 95.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5137739 | 13.98050 | 112760.330 | 99.14 |
|
|||
|
| ^3B3u | 2 | 0.8662491 | 23.57184 | 190119.692 | 98.89 |
|
|||
|
| ^3B3u | 3 | 1.1340178 | 30.85819 | 248888.142 | 98.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5715778 | 15.55342 | 125446.827 | 97.21 |
|
|||
|
| ^1B2u | 2 | 0.8976972 | 24.42758 | 197021.760 | 96.44 |
|
|||
|
| ^1B2u | 3 | 1.1693026 | 31.81834 | 256632.245 | 95.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5137739 | 13.98050 | 112760.330 | 99.14 |
|
|||
|
| ^3B2u | 2 | 0.8662491 | 23.57184 | 190119.692 | 98.89 |
|
|||
|
| ^3B2u | 3 | 1.1340178 | 30.85819 | 248888.142 | 98.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0353147 | 28.17235 | 227225.306 | 97.14 |
|
|||
|
| ^1B1g | 2 | 1.0376969 | 28.23717 | 227748.147 | 96.57 |
|
|||
|
| ^1B1g | 3 | 1.2733341 | 34.64918 | 279464.533 | 94.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0107326 | 27.50343 | 221830.167 | 99.16 |
|
|||
|
| ^3B1g | 2 | 1.0347294 | 28.15642 | 227096.843 | 98.94 |
|
|||
|
| ^3B1g | 3 | 1.2631260 | 34.37141 | 277224.101 | 98.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8515882 | 23.17289 | 186902.013 | 96.97 |
|
|||
|
| ^1B1u | 2 | 0.8911333 | 24.24897 | 195581.149 | 96.75 |
|
|||
|
| ^1B1u | 3 | 1.0242451 | 27.87113 | 224795.819 | 96.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7976096 | 21.70406 | 175055.071 | 99.22 |
|
|||
|
| ^3B1u | 2 | 0.8310953 | 22.61525 | 182404.343 | 99.10 |
|
|||
|
| ^3B1u | 3 | 0.9108746 | 24.78616 | 199913.872 | 99.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.7390086 | 20.10945 | 162193.641 | 96.71 |
|
|||
|
| ^1B2g | 2 | 0.9176342 | 24.97010 | 201397.424 | 96.18 |
|
|||
|
| ^1B2g | 3 | 0.9856961 | 26.82216 | 216335.289 | 95.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.7200447 | 19.59341 | 158031.547 | 99.02 |
|
|||
|
| ^3B2g | 2 | 0.9032454 | 24.57856 | 198239.460 | 98.92 |
|
|||
|
| ^3B2g | 3 | 0.9415299 | 25.62033 | 206641.936 | 98.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.7390086 | 20.10945 | 162193.641 | 96.71 |
|
|||
|
| ^1B3g | 2 | 0.9176342 | 24.97010 | 201397.424 | 96.18 |
|
|||
|
| ^1B3g | 3 | 0.9856961 | 26.82216 | 216335.289 | 95.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.7200447 | 19.59341 | 158031.547 | 99.02 |
|
|||
|
| ^3B3g | 2 | 0.9032454 | 24.57856 | 198239.460 | 98.92 |
|
|||
|
| ^3B3g | 3 | 0.9415299 | 25.62033 | 206641.936 | 98.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8515882 | 23.17289 | 186901.994 | 96.97 |
|
|||
|
| ^1Au | 2 | 0.8529885 | 23.21100 | 187209.336 | 97.11 |
|
|||
|
| ^1Au | 3 | 1.4616081 | 39.77238 | 320785.897 | 95.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8310949 | 22.61524 | 182404.252 | 99.10 |
|
|||
|
| ^3Au | 2 | 0.8540483 | 23.23984 | 187441.941 | 99.01 |
|
|||
|
| ^3Au | 3 | 1.4480282 | 39.40285 | 317805.461 | 98.23 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.0216380104
|
|||
|
2 ^1Ag -197.9391064749
|
|||
|
3 ^1Ag -197.8708922604
|
|||
|
1 ^3Ag -198.0938324143
|
|||
|
2 ^3Ag -198.0486005366
|
|||
|
3 ^3Ag -197.9239906400
|
|||
|
1 ^1B3u -198.4877566043
|
|||
|
2 ^1B3u -198.1616372124
|
|||
|
3 ^1B3u -197.8900318560
|
|||
|
1 ^3B3u -198.5455605393
|
|||
|
2 ^3B3u -198.1930853473
|
|||
|
3 ^3B3u -197.9253165854
|
|||
|
1 ^1B2u -198.4877566043
|
|||
|
2 ^1B2u -198.1616372124
|
|||
|
3 ^1B2u -197.8900318560
|
|||
|
1 ^3B2u -198.5455605393
|
|||
|
2 ^3B2u -198.1930853473
|
|||
|
3 ^3B2u -197.9253165854
|
|||
|
1 ^1B1g -198.0240197277
|
|||
|
2 ^1B1g -198.0216374875
|
|||
|
3 ^1B1g -197.7860002922
|
|||
|
1 ^3B1g -198.0486017881
|
|||
|
2 ^3B1g -198.0246050478
|
|||
|
3 ^3B1g -197.7962084537
|
|||
|
1 ^1B1u -198.2077461700
|
|||
|
2 ^1B1u -198.1682011189
|
|||
|
3 ^1B1u -198.0350892862
|
|||
|
1 ^3B1u -198.2617248119
|
|||
|
2 ^3B1u -198.2282390650
|
|||
|
3 ^3B1u -198.1484597765
|
|||
|
1 ^1B2g -198.3203257979
|
|||
|
2 ^1B2g -198.1417002201
|
|||
|
3 ^1B2g -198.0736382986
|
|||
|
1 ^3B2g -198.3392896958
|
|||
|
2 ^3B2g -198.1560889621
|
|||
|
3 ^3B2g -198.1178044651
|
|||
|
1 ^1B3g -198.3203257979
|
|||
|
2 ^1B3g -198.1417002201
|
|||
|
3 ^1B3g -198.0736382986
|
|||
|
1 ^3B3g -198.3392896958
|
|||
|
2 ^3B3g -198.1560889621
|
|||
|
3 ^3B3g -198.1178044651
|
|||
|
1 ^1Au -198.2077462583
|
|||
|
2 ^1Au -198.2063459066
|
|||
|
3 ^1Au -197.5977263032
|
|||
|
1 ^3Au -198.2282394799
|
|||
|
2 ^3Au -198.2052860799
|
|||
|
3 ^3Au -197.6113061706
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5351673095
|
|||
|
Total RSTAR energy: -199.0593344097
|
|||
|
Total CC3 energy: -199.0707481429
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.0377829 | 28.23951 | 227767.019 | 95.54 |
|
|||
|
| ^1Ag | 2 | 1.1155113 | 30.35461 | 244826.428 | 88.57 |
|
|||
|
| ^1Ag | 3 | 1.1638702 | 31.67052 | 255439.974 | 2.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.9680293 | 26.34142 | 212457.874 | 99.24 |
|
|||
|
| ^3Ag | 2 | 1.0125883 | 27.55393 | 222237.436 | 99.00 |
|
|||
|
| ^3Ag | 3 | 1.1359140 | 30.90979 | 249304.306 | 98.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5722519 | 15.57177 | 125594.765 | 96.78 |
|
|||
|
| ^1B3u | 2 | 0.8969954 | 24.40849 | 196867.724 | 95.54 |
|
|||
|
| ^1B3u | 3 | 1.1686975 | 31.80188 | 256499.444 | 93.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5146033 | 14.00307 | 112942.379 | 99.00 |
|
|||
|
| ^3B3u | 2 | 0.8659947 | 23.56491 | 190063.855 | 98.60 |
|
|||
|
| ^3B3u | 3 | 1.1337169 | 30.85001 | 248822.101 | 97.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5722519 | 15.57177 | 125594.765 | 96.78 |
|
|||
|
| ^1B2u | 2 | 0.8969954 | 24.40849 | 196867.724 | 95.54 |
|
|||
|
| ^1B2u | 3 | 1.1686975 | 31.80188 | 256499.444 | 93.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5146033 | 14.00307 | 112942.379 | 99.00 |
|
|||
|
| ^3B2u | 2 | 0.8659947 | 23.56491 | 190063.855 | 98.60 |
|
|||
|
| ^3B2u | 3 | 1.1337169 | 30.85001 | 248822.101 | 97.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0369280 | 28.21625 | 227579.384 | 96.60 |
|
|||
|
| ^1B1g | 2 | 1.0377828 | 28.23951 | 227767.005 | 94.63 |
|
|||
|
| ^1B1g | 3 | 1.1638656 | 31.67039 | 255438.962 | 2.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0125896 | 27.55397 | 222237.730 | 99.00 |
|
|||
|
| ^3B1g | 2 | 1.0344200 | 28.14800 | 227028.943 | 97.97 |
|
|||
|
| ^3B1g | 3 | 1.1224350 | 30.54301 | 246346.001 | 13.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8530300 | 23.21213 | 187218.433 | 96.37 |
|
|||
|
| ^1B1u | 2 | 0.8930649 | 24.30153 | 196005.090 | 96.07 |
|
|||
|
| ^1B1u | 3 | 1.0233620 | 27.84710 | 224601.992 | 95.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7999918 | 21.76888 | 175577.905 | 99.07 |
|
|||
|
| ^3B1u | 2 | 0.8328704 | 22.66356 | 182793.925 | 98.91 |
|
|||
|
| ^3B1u | 3 | 0.9112848 | 24.79732 | 200003.897 | 99.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.7401207 | 20.13971 | 162437.715 | 96.03 |
|
|||
|
| ^1B2g | 2 | 0.9184887 | 24.99335 | 201584.967 | 95.19 |
|
|||
|
| ^1B2g | 3 | 0.9844486 | 26.78821 | 216061.485 | 93.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.7217391 | 19.63952 | 158403.422 | 98.81 |
|
|||
|
| ^3B2g | 2 | 0.9046503 | 24.61679 | 198547.798 | 98.63 |
|
|||
|
| ^3B2g | 3 | 0.9408959 | 25.60308 | 206502.772 | 98.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.7401207 | 20.13971 | 162437.715 | 96.03 |
|
|||
|
| ^1B3g | 2 | 0.9184887 | 24.99335 | 201584.967 | 95.19 |
|
|||
|
| ^1B3g | 3 | 0.9844486 | 26.78821 | 216061.485 | 93.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.7217391 | 19.63952 | 158403.422 | 98.81 |
|
|||
|
| ^3B3g | 2 | 0.9046503 | 24.61679 | 198547.798 | 98.63 |
|
|||
|
| ^3B3g | 3 | 0.9408959 | 25.60308 | 206502.772 | 98.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8530263 | 23.21203 | 187217.641 | 96.37 |
|
|||
|
| ^1Au | 2 | 0.8544849 | 23.25172 | 187537.757 | 96.54 |
|
|||
|
| ^1Au | 3 | 1.3307312 | 36.21104 | 292061.740 | 0.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8328729 | 22.66362 | 182794.466 | 98.91 |
|
|||
|
| ^3Au | 2 | 0.8556202 | 23.28261 | 187786.925 | 98.79 |
|
|||
|
| ^3Au | 3 | 1.2689079 | 34.52874 | 278493.086 | 0.07 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.0329652368
|
|||
|
2 ^1Ag -197.9552368479
|
|||
|
3 ^1Ag -197.9068779755
|
|||
|
1 ^3Ag -198.1027188345
|
|||
|
2 ^3Ag -198.0581598674
|
|||
|
3 ^3Ag -197.9348341325
|
|||
|
1 ^1B3u -198.4984962843
|
|||
|
2 ^1B3u -198.1737527838
|
|||
|
3 ^1B3u -197.9020506750
|
|||
|
1 ^3B3u -198.5561447973
|
|||
|
2 ^3B3u -198.2047534906
|
|||
|
3 ^3B3u -197.9370312235
|
|||
|
1 ^1B2u -198.4984962843
|
|||
|
2 ^1B2u -198.1737527838
|
|||
|
3 ^1B2u -197.9020506750
|
|||
|
1 ^3B2u -198.5561447973
|
|||
|
2 ^3B2u -198.2047534906
|
|||
|
3 ^3B2u -197.9370312235
|
|||
|
1 ^1B1g -198.0338201616
|
|||
|
2 ^1B1g -198.0329652991
|
|||
|
3 ^1B1g -197.9068825851
|
|||
|
1 ^3B1g -198.0581585286
|
|||
|
2 ^3B1g -198.0363281567
|
|||
|
3 ^3B1g -197.9483131619
|
|||
|
1 ^1B1u -198.2177181894
|
|||
|
2 ^1B1u -198.1776832342
|
|||
|
3 ^1B1u -198.0473861603
|
|||
|
1 ^3B1u -198.2707563384
|
|||
|
2 ^3B1u -198.2378777309
|
|||
|
3 ^3B1u -198.1594633265
|
|||
|
1 ^1B2g -198.3306274505
|
|||
|
2 ^1B2g -198.1522594420
|
|||
|
3 ^1B2g -198.0862995710
|
|||
|
1 ^3B2g -198.3490090399
|
|||
|
2 ^3B2g -198.1660978028
|
|||
|
3 ^3B2g -198.1298522753
|
|||
|
1 ^1B3g -198.3306274505
|
|||
|
2 ^1B3g -198.1522594420
|
|||
|
3 ^1B3g -198.0862995710
|
|||
|
1 ^3B3g -198.3490090399
|
|||
|
2 ^3B3g -198.1660978028
|
|||
|
3 ^3B3g -198.1298522753
|
|||
|
1 ^1Au -198.2177217971
|
|||
|
2 ^1Au -198.2162632405
|
|||
|
3 ^1Au -197.7400169282
|
|||
|
1 ^3Au -198.2378752664
|
|||
|
2 ^3Au -198.2151279491
|
|||
|
3 ^3Au -197.8018402657
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 19263.144 3800.885
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:11:19 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 5 hours 21 minutes 4 seconds
|
|||
|
Total wall time used in DALTON: 1 hour 3 minutes 21 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:11:19 2019
|
|||
|
Host name : nazare020.cluster
|