16840 lines
721 KiB
Plaintext
16840 lines
721 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 08:26:01 2019
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Host name : nazare014.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/N2/DZ
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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-pVDZ
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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=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.300
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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: 7.00000
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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 = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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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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7 : 0.00000000 0.00000000 1.15000000 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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|
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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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N _1 14.003074
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N _2 14.003074
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|
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Total mass: 28.006148 amu
|
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Natural abundance: 99.261 %
|
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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-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 N x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 N y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 N z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 N x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 N y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
N _1 N _2
|
|||
|
------ ------
|
|||
|
N _1: 0.000000
|
|||
|
N _2: 1.217108 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 1.217108
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 10.371733 0.000000 1.000000 0.000000
|
|||
|
IC 10.371733 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 48726.57 MHz ( 1.625344 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 21.304347826087 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N pz 11 - 12
|
|||
|
5 N pz 17 - 18
|
|||
|
6 N dxx 19 + 20
|
|||
|
7 N dyy 25 + 26
|
|||
|
8 N dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 N px 7 + 8
|
|||
|
10 N px 13 + 14
|
|||
|
11 N dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 N py 9 + 10
|
|||
|
13 N py 15 + 16
|
|||
|
14 N dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 N dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 N s 1 - 2
|
|||
|
17 N s 3 - 4
|
|||
|
18 N s 5 - 6
|
|||
|
19 N pz 11 + 12
|
|||
|
20 N pz 17 + 18
|
|||
|
21 N dxx 19 - 20
|
|||
|
22 N dyy 25 - 26
|
|||
|
23 N dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 N px 7 - 8
|
|||
|
25 N px 13 - 14
|
|||
|
26 N dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 N py 9 - 10
|
|||
|
28 N py 15 - 16
|
|||
|
29 N dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 N dxy 21 - 22
|
|||
|
|
|||
|
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: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.06 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 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
|
|||
|
-15.687168 -1.319502 -0.499788
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.627453
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.627453
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.684969 -0.827130 -0.259043
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.389947
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.389947
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:01 2019
|
|||
|
Host name : nazare014.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 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 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 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -108.666352601 2.32D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.013936
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -108.897662828 3.24D-01 -2.31D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.004950
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -108.903953930 7.30D-02 -6.29D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008609
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -108.904373565 1.40D-02 -4.20D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008038
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -108.904390448 1.62D-03 -1.69D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008124
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -108.904390665 1.20D-04 -2.17D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008113
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -108.904390666 1.30D-05 -1.03D-09 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008113
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -108.904390666 1.40D-06 -1.80D-11 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008113
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -108.904390666 2.05D-07 -1.42D-13 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -108.904390666420 2.05D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -15.72347495 -1.38710014 -0.61476319 0.83698608 0.88234398
|
|||
|
1.79821153 2.65265746 3.82193637
|
|||
|
|
|||
|
2 B3u -0.56260312 0.89988425 1.77939429
|
|||
|
|
|||
|
3 B2u -0.56260312 0.89988425 1.77939429
|
|||
|
|
|||
|
4 B1g 1.79821153
|
|||
|
|
|||
|
5 B1u -15.72159786 -0.81169372 0.53708393 0.96284942 1.46011153
|
|||
|
2.22326703 3.10151722 4.11277926
|
|||
|
|
|||
|
6 B2g 0.11654415 1.02792814 2.86092153
|
|||
|
|
|||
|
7 B3g 0.11654415 1.02792814 2.86092153
|
|||
|
|
|||
|
8 Au 2.22326703
|
|||
|
|
|||
|
E(LUMO) : 0.11654415 au (symmetry 6)
|
|||
|
- E(HOMO) : -0.56260312 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.67914726 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.028 0.007
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -108.904390666420
|
|||
|
@ Nuclear repulsion: 21.304347826087
|
|||
|
@ Electronic energy: -130.208738492507
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000204586
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:01 2019
|
|||
|
Host name : nazare014.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 N :s 0.7071 -0.0014 -0.0113 -0.3821 -0.1933 0.0000 0.2390
|
|||
|
2 N :s 0.0020 0.6638 0.2026 -1.5351 -0.9047 0.0000 0.7233
|
|||
|
3 N :s 0.0006 -0.1653 0.1982 1.7527 1.3251 -0.0000 -0.8604
|
|||
|
4 N :pz -0.0018 -0.2781 0.6733 0.2993 -0.7709 -0.0000 -0.5696
|
|||
|
5 N :pz 0.0013 0.0876 -0.0849 -0.6615 1.0768 0.0000 0.7252
|
|||
|
6 N :dxx -0.0006 -0.0050 0.0024 -0.0714 -0.0750 -0.3348 0.3247
|
|||
|
7 N :dyy -0.0006 -0.0050 0.0024 -0.0714 -0.0750 0.3348 0.3247
|
|||
|
8 N :dzz -0.0005 0.0177 -0.0190 -0.1515 -0.0361 0.0000 -0.3262
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.2534
|
|||
|
2 N :s 2.3307
|
|||
|
3 N :s -0.4510
|
|||
|
4 N :pz -0.1470
|
|||
|
5 N :pz 0.0572
|
|||
|
6 N :dxx -0.5201
|
|||
|
7 N :dyy -0.5201
|
|||
|
8 N :dzz -0.5474
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6178 -0.9982 0.3336
|
|||
|
2 N :px -0.0043 1.0853 -0.1890
|
|||
|
3 N :dxz -0.0439 0.0945 0.6022
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6178 -0.9982 0.3336
|
|||
|
2 N :py -0.0043 1.0853 -0.1890
|
|||
|
3 N :dyz -0.0439 0.0945 0.6022
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.6696
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7074 0.0063 0.0213 -0.1228 0.6632 0.0000 -0.0651
|
|||
|
2 N :s 0.0018 0.6877 -0.3806 -0.3206 2.6366 0.0000 -0.0842
|
|||
|
3 N :s -0.0010 0.0409 -2.3207 0.3511 -6.8768 -0.0000 2.8391
|
|||
|
4 N :pz -0.0023 0.2841 0.2955 -1.0614 -0.3496 -0.0000 -1.1522
|
|||
|
5 N :pz 0.0017 -0.0388 1.8815 1.1286 2.6456 0.0000 -1.0650
|
|||
|
6 N :dxx -0.0006 0.0015 -0.0012 -0.0058 0.1409 0.3759 -0.2919
|
|||
|
7 N :dyy -0.0006 0.0015 -0.0012 -0.0058 0.1409 -0.3759 -0.2919
|
|||
|
8 N :dzz 0.0002 -0.0095 -0.0245 -0.1809 0.0657 0.0000 0.7469
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s -0.0218
|
|||
|
2 N :s 1.3966
|
|||
|
3 N :s 2.3195
|
|||
|
4 N :pz 0.4669
|
|||
|
5 N :pz -1.1483
|
|||
|
6 N :dxx -0.6280
|
|||
|
7 N :dyy -0.6280
|
|||
|
8 N :dzz -0.6985
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6481 -1.0669 -0.1542
|
|||
|
2 N :px 0.2913 1.5809 -0.3258
|
|||
|
3 N :dxz 0.0129 -0.0311 0.9888
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6481 -1.0669 -0.1542
|
|||
|
2 N :py 0.2913 1.5809 -0.3258
|
|||
|
3 N :dyz 0.0129 -0.0311 0.9888
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.7517
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.07 seconds
|
|||
|
Total wall time used in SIRIUS : 0.02 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:01 2019
|
|||
|
Host name : nazare014.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 : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -109.2606253605239317
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -109.2602558321521826
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -109.2684455060094706
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -109.2697820159561246
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -109.2697777190867328
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -109.2697840694982290
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -109.2697849512658337
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -109.2697849383244204
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -109.2697849310430200
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -109.269784931043
|
|||
|
Final 2-norm of the CC vector function: 1.31350356D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
|
|||
|
Total MP2 energy: -109.2606253605
|
|||
|
|
|||
|
Total CC2 energy: -109.2697849310
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8902879857 24.2259684357
|
|||
|
2 1.0279896456 27.9730212090
|
|||
|
3 1.0296174894 28.0173170927
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.379496945368004
|
|||
|
@@ 1 2 -108.241795285490142
|
|||
|
@@ 1 3 -108.240167441666799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2260 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0284 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.939975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.065513 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.140666 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.140664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8657
|
|||
|
|
|||
|
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 | 11 | | -0.624519 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.524543 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.363975 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.363985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.062023 |
|
|||
|
| 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | 0.055648 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.105949 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | -0.061727 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.057070 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.062024 |
|
|||
|
| 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | 0.055649 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | -0.061727 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.057071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193626
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1170 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8830 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2027
|
|||
|
|
|||
|
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 | 11 | | -0.353739 |
|
|||
|
| 1 1 | 2 3 | 12 | | -0.734347 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.344597 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.344595 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.069357 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.118477 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | -0.088850 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.069358 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | -0.088851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059609
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8408674928 22.8811684173
|
|||
|
2 0.9576932542 26.0601590945
|
|||
|
3 1.0056139051 27.3641463375
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.428917438205772
|
|||
|
@@ 1 2 -108.312091676873195
|
|||
|
@@ 1 3 -108.264171025981028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8897 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6837 % / 1.4266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.951789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.045666 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.060048 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.045666 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.060048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7500 % / 0.9077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7022
|
|||
|
|
|||
|
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 | 11 | | 0.544187 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.631872 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.342605 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.342605 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.040443 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029350 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.030736 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029350 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.030736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0596 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6942 % / 1.2462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1088
|
|||
|
|
|||
|
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 | 11 | | 0.769284 |
|
|||
|
| 1 1 | 2 3 | 12 | | -0.604617 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.029933 |
|
|||
|
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.029933 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.029392 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034891 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.029392 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034891 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039196 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.031145 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039196 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.031145 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027860
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.964
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5069783774 13.7955834126
|
|||
|
2 1.0125931637 27.5540616252
|
|||
|
3 1.0618162792 28.8934907343
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.762806553678871
|
|||
|
@@ 2 2 -108.257191767365143
|
|||
|
@@ 2 3 -108.207968651819812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.944850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.078995 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.182950 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.147218 |
|
|||
|
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.066530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190443
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3214 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4674
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | -0.955771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.101750 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.088774 |
|
|||
|
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.096171 |
|
|||
|
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.080857 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.093149 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | -0.092637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192168
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5252
|
|||
|
|
|||
|
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 | 7 | | 0.973029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.048342 |
|
|||
|
| 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030578 |
|
|||
|
| 6 5 5 5 | 1 2 1 2 | 13 27 | 481 | -0.032176 |
|
|||
|
| 2 1 3 3 | 2 1 1 1 | 7 8 | 628 | -0.033920 |
|
|||
|
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.031125 |
|
|||
|
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.045142 |
|
|||
|
| 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.038982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197692
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030296
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.964
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4087577109 11.1228631213
|
|||
|
2 0.9881750282 26.8896103587
|
|||
|
3 1.0197243330 27.7481106142
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.861027220096872
|
|||
|
@@ 2 2 -108.281609902856346
|
|||
|
@@ 2 3 -108.250060598019473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4901 % / 1.4125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1806
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.982504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.049353 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.049215 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.065697 |
|
|||
|
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198088
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7121 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7019 % / 1.5860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5351
|
|||
|
|
|||
|
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 | 7 | | -0.436283 |
|
|||
|
| 2 1 | 1 3 | 5 | | -0.861388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | 0.037241 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.054474 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.042645 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.045771 |
|
|||
|
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.037129 |
|
|||
|
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.031519 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.040796 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.039761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9764 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2640 % / 0.7595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8335
|
|||
|
|
|||
|
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 | 7 | | 0.892819 |
|
|||
|
| 2 1 | 1 3 | 5 | | -0.434305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.027872 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.020918 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.021875 |
|
|||
|
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.024029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020234
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5069789906 13.7956000996
|
|||
|
2 1.0125938464 27.5540802032
|
|||
|
3 1.0618158984 28.8934803710
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.762805940443400
|
|||
|
@@ 3 2 -108.257191084636716
|
|||
|
@@ 3 3 -108.207969032667066
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.944850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.078991 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.147218 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.182952 |
|
|||
|
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.066530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190443
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3213 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4674
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.955771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.088779 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.101746 |
|
|||
|
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.080860 |
|
|||
|
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.096174 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | -0.092637 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | -0.093149 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192168
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5252
|
|||
|
|
|||
|
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 | 8 | | 0.973028 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.048340 |
|
|||
|
| 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030577 |
|
|||
|
| 7 5 5 5 | 3 2 1 2 | 15 27 | 483 | -0.032176 |
|
|||
|
| 2 4 3 3 | 2 1 1 1 | 7 12 | 664 | -0.033921 |
|
|||
|
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | -0.031129 |
|
|||
|
| 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | 0.038982 |
|
|||
|
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.045142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197692
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030297
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4087578101 11.1228658191
|
|||
|
2 0.9881769541 26.8896627644
|
|||
|
3 1.0197238602 27.7480977474
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.861027120956308
|
|||
|
@@ 3 2 -108.281607976981007
|
|||
|
@@ 3 3 -108.250061070864533
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0975 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4901 % / 1.4124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1806
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.982504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.065695 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.049352 |
|
|||
|
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031248 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.049214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198088
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7019 % / 1.5859 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5353
|
|||
|
|
|||
|
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 | 8 | | -0.436298 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.861381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.037240 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.045755 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.054484 |
|
|||
|
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.031518 |
|
|||
|
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.037128 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.039760 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.040795 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.042651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9764 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2641 % / 0.7595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8336
|
|||
|
|
|||
|
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 | 8 | | 0.892831 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.434281 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.021877 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.027863 |
|
|||
|
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.024029 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.020925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020234
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0474014327 28.5012428084
|
|||
|
2 1.0522724097 28.6337888339
|
|||
|
3 1.3547005132 36.8632761545
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.222383498302548
|
|||
|
@@ 4 2 -108.217512521342854
|
|||
|
@@ 4 3 -107.915084417829917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5758 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9314
|
|||
|
|
|||
|
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 | 6 | | -0.668311 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.668285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.132805 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.075380 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.114748 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.132810 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.114752 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.075386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189289
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1147
|
|||
|
|
|||
|
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 | 6 | | 0.672450 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.672408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.116741 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.064259 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.068299 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.116742 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.116750 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.116749 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.068304 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.064264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.8633 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.7246 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.2754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2893
|
|||
|
|
|||
|
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 | 6 | | -0.152932 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.123442 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.152910 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.123424 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.513443 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.443033 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.513519 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.443113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9986
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055586
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192120
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0321230739 28.0854975167
|
|||
|
2 1.0518629673 28.6226473384
|
|||
|
3 1.3541040005 36.8470442171
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.237661857112101
|
|||
|
@@ 4 2 -108.217921963781805
|
|||
|
@@ 4 3 -107.915680930572393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2369 % / 2.0058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6022
|
|||
|
|
|||
|
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 | 6 | | 0.698393 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.698381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.056502 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.034859 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.047611 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.056503 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.047612 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.034861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197745
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1859 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2521 % / 2.5620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8766
|
|||
|
|
|||
|
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 | 6 | | -0.696219 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.696231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.069867 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.039386 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.050867 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.069866 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.050866 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.039386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197166
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.8470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.9123 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0403 % / 80.0474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4986
|
|||
|
|
|||
|
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 | 6 | | 0.234418 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.210952 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.234452 |
|
|||
|
| 3 2 | 2 1 | 5 | | 0.210981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.483668 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.407061 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.483602 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.407007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9990
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178983
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3432781868 9.3410746313
|
|||
|
2 0.5361438902 14.5892173879
|
|||
|
3 0.7628289265 20.7576310061
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.926506744266504
|
|||
|
@@ 5 2 -108.733641040849150
|
|||
|
@@ 5 3 -108.506956004520376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9727
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.696388 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.696388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.030695 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.034610 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.034610 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030695 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.035007 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.033074 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.035007 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.033074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197974
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6814 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3186 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4907
|
|||
|
|
|||
|
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 | 13 | | -0.303812 |
|
|||
|
| 5 1 | 2 3 | 14 | | 0.218751 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.639689 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.639689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.033902 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.032947 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.032947 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.033902 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.036889 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197668
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3509
|
|||
|
|
|||
|
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 | 13 | | 0.931929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.057323 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.070714 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.098868 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.098868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044799
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2326023252 6.3294312384
|
|||
|
2 0.2782866464 7.5725648566
|
|||
|
3 0.6792064288 18.4821470927
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.037182605869219
|
|||
|
@@ 5 2 -108.991498284609406
|
|||
|
@@ 5 3 -108.590578502215990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1461 % / 0.2877 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.1490
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697570 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007406 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005491 |
|
|||
|
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007406 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005491 |
|
|||
|
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004870 |
|
|||
|
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004870 |
|
|||
|
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003429 |
|
|||
|
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003429 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003210 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003234 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012659 |
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.005067 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.011071 |
|
|||
|
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.005141 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | -0.002833 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003613 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004610 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002726 |
|
|||
|
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003247 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005565 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006962 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002948 |
|
|||
|
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002857 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003210 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003234 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002833 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003613 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005565 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006962 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.011403 |
|
|||
|
| 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.002669 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008450 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011071 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002857 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002948 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010271 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.005141 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012659 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005067 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004610 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002726 |
|
|||
|
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003247 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004672 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004672 |
|
|||
|
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.002887 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009198 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003601 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009198 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004098 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003439 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.002856 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003737 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005283 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004686 |
|
|||
|
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004686 |
|
|||
|
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003294 |
|
|||
|
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.004831 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.005850 |
|
|||
|
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006121 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003004 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003123 |
|
|||
|
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002953 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003960 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008888 |
|
|||
|
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003017 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009299 |
|
|||
|
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009299 |
|
|||
|
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.002675 |
|
|||
|
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002997 |
|
|||
|
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003017 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008140 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003583 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009198 |
|
|||
|
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.002887 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009198 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003601 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004098 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003439 |
|
|||
|
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004686 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.002856 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003737 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005283 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004686 |
|
|||
|
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003017 |
|
|||
|
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003294 |
|
|||
|
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004831 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.005850 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006121 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003960 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008888 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003004 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003123 |
|
|||
|
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002953 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009299 |
|
|||
|
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003017 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.008140 |
|
|||
|
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.002675 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009299 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002997 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003583 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008450 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.011403 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010271 |
|
|||
|
| 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.002669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199566
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1131 % / 0.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7426
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.699556 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.699556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | 0.002933 |
|
|||
|
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.002933 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.007364 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005703 |
|
|||
|
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007364 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005703 |
|
|||
|
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.004508 |
|
|||
|
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004508 |
|
|||
|
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003595 |
|
|||
|
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003595 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003259 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002784 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.003006 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012874 |
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.005172 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009257 |
|
|||
|
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012006 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003003 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002826 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003727 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004351 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002913 |
|
|||
|
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003327 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005729 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007054 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003031 |
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013409 |
|
|||
|
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003471 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003259 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.002784 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003006 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002826 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003727 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005729 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007054 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013409 |
|
|||
|
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003471 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.010834 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009257 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003064 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003031 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.006122 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012006 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012874 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005172 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003003 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004351 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002913 |
|
|||
|
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003327 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004568 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004568 |
|
|||
|
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.003105 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009219 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003736 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.003055 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004319 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003586 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.002877 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003784 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005325 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004447 |
|
|||
|
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.003210 |
|
|||
|
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.005010 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.005853 |
|
|||
|
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006249 |
|
|||
|
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005482 |
|
|||
|
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.002797 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.002982 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003436 |
|
|||
|
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002865 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004076 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009946 |
|
|||
|
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002869 |
|
|||
|
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003901 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009013 |
|
|||
|
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.002746 |
|
|||
|
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | -0.003099 |
|
|||
|
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003083 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003996 |
|
|||
|
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003010 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003546 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.003055 |
|
|||
|
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003105 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009219 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003736 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004319 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003586 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.002877 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003784 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005325 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004447 |
|
|||
|
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003083 |
|
|||
|
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003210 |
|
|||
|
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005010 |
|
|||
|
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005482 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.005853 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006249 |
|
|||
|
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.002797 |
|
|||
|
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003996 |
|
|||
|
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003010 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004076 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009946 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.002982 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003436 |
|
|||
|
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002865 |
|
|||
|
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002869 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003901 |
|
|||
|
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.002746 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009013 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003099 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003546 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004706 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004751 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004583 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004835 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004706 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004751 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.010834 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003064 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006122 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004583 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199541
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4821 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5704 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4639 % / 0.9657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3037
|
|||
|
|
|||
|
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 | 13 | | 0.970335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047292 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047292 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.036137 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.036137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198565
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023913
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3012297530 8.1968785433
|
|||
|
2 0.7777624000 21.1639914903
|
|||
|
3 0.9729887393 26.4763704158
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.968555178080862
|
|||
|
@@ 6 2 -108.492022531047581
|
|||
|
@@ 6 3 -108.296796191787621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.969141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058911 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.047339 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.122846 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.100153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195157
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5749 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.964011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.036962 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.044064 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.041655 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.033058 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197560
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5921 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6570
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.907988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.243009 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.151590 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.096422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070450
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2550315026 6.9397602030
|
|||
|
2 0.7254243928 19.7398018673
|
|||
|
3 0.9428186806 25.6554013570
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.014753428439548
|
|||
|
@@ 6 2 -108.544360538260420
|
|||
|
@@ 6 3 -108.326966250484446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7738 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3793 % / 0.8469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.986540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.023552 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.037281 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048916 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.037207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198770
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4183 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1316 % / 0.4501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.943639 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.227896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199417
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2159 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2518 % / 1.5323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.217702 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.946185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.068830 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.045423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026714
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3012297530 8.1968785433
|
|||
|
2 0.7777624000 21.1639914903
|
|||
|
3 0.9729887393 26.4763704158
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.968555178080862
|
|||
|
@@ 7 2 -108.492022531047581
|
|||
|
@@ 7 3 -108.296796191787621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.969141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.047339 |
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058911 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.122846 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.100153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195157
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5749 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.964011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.036962 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.044064 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.041655 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.033058 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197560
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5921 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6570
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.907988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.243009 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.151590 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.096422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070450
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2550315026 6.9397602030
|
|||
|
2 0.7254243928 19.7398018673
|
|||
|
3 0.9428186806 25.6554013570
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.014753428439548
|
|||
|
@@ 7 2 -108.544360538260406
|
|||
|
@@ 7 3 -108.326966250484446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7738 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3793 % / 0.8469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.986540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.023552 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.037281 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.037207 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198770
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4183 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1316 % / 0.4501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.943639 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.227896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199417
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2159 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2518 % / 1.5323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4196
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.217702 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.946185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.068830 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.045423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026714
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3198998581 8.7049179486
|
|||
|
2 0.3432777463 9.3410626442
|
|||
|
3 1.1918367888 32.4315287756
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.949885072901040
|
|||
|
@@ 8 2 -108.926507184784853
|
|||
|
@@ 8 3 -108.077948142241723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4149 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8797
|
|||
|
|
|||
|
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 | 7 | | -0.697072 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.697076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 1 1 1 3 | 1 3 | 69 | -0.005295 |
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007192 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007192 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.008985 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.008985 |
|
|||
|
| 1 4 5 1 | 4 1 2 2 | 33 2 | 67 | 0.005295 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.005978 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.005978 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014679 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011534 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014679 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011534 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009563 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023077 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.017206 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021330 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020753 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009743 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014417 |
|
|||
|
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.005657 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013930 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006188 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.005657 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009562 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021328 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020753 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023078 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.017205 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009744 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013930 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006187 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014417 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009174 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.005266 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009174 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.005266 |
|
|||
|
| 1 8 5 5 | 4 1 1 1 | 28 8 | 266 | 0.005210 |
|
|||
|
| 1 8 5 5 | 1 1 2 1 | 30 8 | 268 | -0.005210 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019304 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005730 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019304 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009059 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.005275 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009606 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005845 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007750 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011016 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009606 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.010963 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.005612 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006164 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006015 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.010963 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.005612 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.019140 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005914 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006015 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019140 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006164 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007290 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005730 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019305 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019304 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009056 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.005275 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005845 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007751 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011016 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009606 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009606 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006164 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.010963 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.005611 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.005611 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006015 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.010962 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005914 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019139 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006164 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006015 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.019139 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007290 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009563 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006656 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.009744 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.006180 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014343 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006147 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007544 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016325 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008929 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.005872 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006773 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.010204 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016813 |
|
|||
|
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005273 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005858 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006656 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009562 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.010204 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.006180 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006149 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007543 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016813 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008930 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.005872 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006772 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005858 |
|
|||
|
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005273 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.009743 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016326 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014343 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198409
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005036
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9726
|
|||
|
|
|||
|
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 | 7 | | 0.696376 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.696400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.035006 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.033077 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.035002 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.033080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197974
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4315 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7859
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | 0.680064 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.680064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.078671 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.093188 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.093188 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.078670 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.061511 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.051525 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.061513 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.051527 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051076
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2782864938 7.5725607038
|
|||
|
2 0.3159254593 8.5967690534
|
|||
|
3 1.1802020203 32.1149306191
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.991498437223186
|
|||
|
@@ 8 2 -108.953859471792882
|
|||
|
@@ 8 3 -108.089582910767746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1131 % / 0.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7427
|
|||
|
|
|||
|
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 | 7 | | 0.699551 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003595 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003595 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.004508 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.004507 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | (-) 113 | -0.002933 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | (-) 115 | -0.002933 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.007364 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005703 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.007363 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005704 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.002785 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.010183 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007868 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.011950 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009311 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.005237 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.007070 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.002987 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.002786 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.010833 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.011950 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006122 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009310 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.010183 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007868 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.007071 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003065 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.002987 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.005237 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004568 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004567 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009220 |
|
|||
|
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003105 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.003054 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003736 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004319 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003586 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004447 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.002877 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003784 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005325 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.003210 |
|
|||
|
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.005010 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.005852 |
|
|||
|
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006250 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003084 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.003997 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.003010 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005481 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.002797 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004584 |
|
|||
|
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.002981 |
|
|||
|
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003434 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002866 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004075 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.009945 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009013 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.002746 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003099 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002869 |
|
|||
|
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003901 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003547 |
|
|||
|
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003105 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.003055 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003737 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009220 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004315 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003587 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.002877 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003784 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005326 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004447 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002869 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.003210 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.005010 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005481 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.005852 |
|
|||
|
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006249 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.002796 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003901 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004076 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.009946 |
|
|||
|
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.002981 |
|
|||
|
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003435 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002865 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009013 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003084 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.003010 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.003997 |
|
|||
|
| 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.002746 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004583 |
|
|||
|
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003099 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003546 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004706 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004751 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003262 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.004835 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003006 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005729 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007054 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003002 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | (+) 1156 | -0.002826 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.003728 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.006215 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.004350 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.002913 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003327 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003258 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.003113 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003572 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008294 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002924 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003258 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.010835 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006122 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003263 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.003115 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004705 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004750 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003572 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003006 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003002 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | (+) 1249 | -0.002825 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.003727 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008293 |
|
|||
|
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003064 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.004350 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.002912 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003326 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002924 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.004834 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.006214 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005728 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199541
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5968 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1390 % / 0.4850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6198
|
|||
|
|
|||
|
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 | 7 | | 0.700404 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.700384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.017414 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.016160 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.017414 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.016159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2594 % / 1.3267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | 0.695839 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.695826 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.033884 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.041165 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.041166 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.033884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198408
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025188
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.2697849310430200
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -109.2321793217637804
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -109.2454862791631172
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -109.2489608538975574
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -109.2504006932898761
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -109.2506068141495064
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -109.2506316714963788
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -109.2506386431230681
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -109.2506385756669829
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -109.2506384665466044
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -109.2506384039040483
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -109.2506384204405805
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -109.2506384297459618
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -109.250638429746
|
|||
|
Final 2-norm of the CC vector function: 1.28473666D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
|
|||
|
Total RSTAR energy: -109.2697849310
|
|||
|
|
|||
|
Total CCSD energy: -109.2506384297
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5788521334 15.7513678030
|
|||
|
2 0.6479176247 17.6307354232
|
|||
|
3 0.7099887564 19.3197768355
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.671786296336265
|
|||
|
@@ 1 2 -108.602720805007749
|
|||
|
@@ 1 3 -108.540649673332922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0828
|
|||
|
|
|||
|
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 | 16 | | 0.047742 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.019281 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.047742 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.019280 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.034660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.381458 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.381458 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.782334 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016502
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199318
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282820 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.565640 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282819 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282822 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.565640 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4990 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0708
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | 0.055184 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.024285 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.024286 |
|
|||
|
| 5 5 | 4 2 | 29 | | 0.024279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.210275 |
|
|||
|
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.210277 |
|
|||
|
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.642287 |
|
|||
|
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.642286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014128
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199500
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
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 0.7794673319 21.2103850475
|
|||
|
2 0.8343717947 22.7044114807
|
|||
|
3 0.9580121242 26.0688359895
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.471171097842372
|
|||
|
@@ 1 2 -108.416266635004192
|
|||
|
@@ 1 3 -108.292626305543735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.9085 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 79.4207 % / 4.6708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4349
|
|||
|
|
|||
|
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 | 16 | | -0.256279 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.256279 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.124187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.868802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9495
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079771
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2449 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5176 % / 3.2376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.937538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.070579 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.070579 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.046015 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.076910 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.076910 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196209
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038756
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0754 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4581 % / 1.4665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1385
|
|||
|
|
|||
|
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 | 11 | | 0.557353 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.576796 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.361535 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.361535 |
|
|||
|
| 5 5 | 2 2 | 27 | | 0.254012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.047841 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.047841 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.030183 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.030183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198066
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027746
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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 0.4796701717 13.0524893359
|
|||
|
2 0.6913948615 18.8138112169
|
|||
|
3 0.6919972241 18.8302023382
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.770968258055433
|
|||
|
@@ 2 2 -108.559243568252114
|
|||
|
@@ 2 3 -108.558641205609803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.0309 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.9691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7810
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.864577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.364637 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.168809 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.193552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174391
|
|||
|
|
|||
|
Printed all double excitations greater than 0.097917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0271
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.019142 |
|
|||
|
| 4 3 | 1 1 | 12 | | -0.019150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.490973 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.490414 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.490711 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.489858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005416
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.9668 %
|
|||
|
|
|||
|
Double Excitation Contribution : 84.0332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.392055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.517929 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.239250 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.673320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183339
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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 0.4004341495 10.8963674938
|
|||
|
2 0.6050738587 16.4648972458
|
|||
|
3 0.6707949136 18.2532581208
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.850204280210619
|
|||
|
@@ 2 2 -108.645564570996697
|
|||
|
@@ 2 3 -108.579843516117634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3395 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2070 % / 2.4534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.978071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.049652 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.098188 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.056615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197322
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 16.1814 % / 81.9976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1362
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.029262 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.106686 |
|
|||
|
| 2 1 | 2 3 | 6 | | -0.036832 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.029262 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.054604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.592928 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.392212 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.648288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198171
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.6682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 38.8025 % / 55.5292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2451
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.233927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.608637 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.557263 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.461009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047616
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194249
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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 0.4796701740 13.0524893976
|
|||
|
2 0.6919975204 18.8302104012
|
|||
|
3 0.7476993844 20.3459352223
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.770968255790279
|
|||
|
@@ 3 2 -108.558640909299555
|
|||
|
@@ 3 3 -108.502939045351226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.0309 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.9691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7810
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.864577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.168809 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.364637 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.193552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174391
|
|||
|
|
|||
|
Printed all double excitations greater than 0.097917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.9668 %
|
|||
|
|
|||
|
Double Excitation Contribution : 84.0332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.392055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.517941 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.673308 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.239260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.4661 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.5339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.031809 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.058893 |
|
|||
|
| 7 5 | 1 2 | 16 | | -0.136316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.213038 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.462600 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.811743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031408
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197518
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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 0.4004341465 10.8963674106
|
|||
|
2 0.6050738588 16.4648972465
|
|||
|
3 0.6707949133 18.2532581108
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.850204283267701
|
|||
|
@@ 3 2 -108.645564570973661
|
|||
|
@@ 3 3 -108.579843516487898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3395 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2070 % / 2.4534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.978071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.098188 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.049652 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.056615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197322
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 16.1814 % / 81.9976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1362
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.029263 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.106686 |
|
|||
|
| 3 1 | 2 3 | 6 | | -0.036832 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.029261 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.054604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.592943 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.392212 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.648274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198171
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.6682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 38.8025 % / 55.5292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2451
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.233927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.557244 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.608637 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.461028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047616
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194249
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6479176565 17.6307362886
|
|||
|
2 0.7099889361 19.3197817259
|
|||
|
3 0.7288450019 19.8328813766
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.602720773201966
|
|||
|
@@ 4 2 -108.540649493615348
|
|||
|
@@ 4 3 -108.521793427830019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.492234 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492233 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492234 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2580 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0509
|
|||
|
|
|||
|
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 | 6 | | -0.017466 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.017466 |
|
|||
|
| 4 1 | 1 3 | 3 | | -0.039673 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.017454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.302330 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.923478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010158
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199742
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8329 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1393 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0373
|
|||
|
|
|||
|
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 | 6 | | 0.024756 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.008886 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.024756 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.008886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.528359 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.451404 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.528359 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.451404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007464
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199861
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5786995517 15.7472158428
|
|||
|
2 0.6376431101 17.3511516569
|
|||
|
3 0.6832183618 18.5913173414
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.671938878068147
|
|||
|
@@ 4 2 -108.612995319677310
|
|||
|
@@ 4 3 -108.567420067976144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2109 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0516 % / 99.7376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0460
|
|||
|
|
|||
|
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 | 6 | | 0.031194 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.031194 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498125 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.481372 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498125 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.481372 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009184
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3512 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7803 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1330 % / 99.0867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0887
|
|||
|
|
|||
|
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 | 6 | | -0.059342 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.019497 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.059342 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.019497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.507545 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.467623 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.507545 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.467623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017667
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0447 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5812 % / 99.3741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0212
|
|||
|
|
|||
|
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 | 6 | | -0.013429 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.006579 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.013429 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.006579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.311755 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.925702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199955
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
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 0.3234262859 8.8008769293
|
|||
|
2 0.5374374935 14.6244181236
|
|||
|
3 0.7701069878 20.9556771266
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.927212143844400
|
|||
|
@@ 5 2 -108.713200936276621
|
|||
|
@@ 5 3 -108.480531441990564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2924
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690807 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690807 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.041068 |
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.039324 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.039961 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.039961 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.041068 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.039324 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.050362 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.057724 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050362 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6653
|
|||
|
|
|||
|
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 | 13 | | -0.325079 |
|
|||
|
| 5 1 | 2 3 | 14 | | 0.236077 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.627607 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.627607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053468 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196955
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3711 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7531
|
|||
|
|
|||
|
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 | 13 | | 0.914118 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.068689 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.068406 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.090564 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.090564 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.074897 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.056426 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074897 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.056426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9376
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193257
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051493
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
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 0.2042026282 5.5566361725
|
|||
|
2 0.2587447538 7.0408029066
|
|||
|
3 0.6701119133 18.2346727359
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.046435801550757
|
|||
|
@@ 5 2 -108.991893675995598
|
|||
|
@@ 5 3 -108.580526516468012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5068 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1375 % / 0.3558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2036
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697123 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697123 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007527 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005470 |
|
|||
|
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007527 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005470 |
|
|||
|
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005443 |
|
|||
|
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005443 |
|
|||
|
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003611 |
|
|||
|
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003611 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.002980 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003257 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003042 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008298 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.006505 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003327 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | -0.003052 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003814 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005302 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003528 |
|
|||
|
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003686 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.006155 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008076 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.002980 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003257 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.003052 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003814 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.006155 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008076 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.011062 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003042 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007990 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006505 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009817 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.008298 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003327 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005302 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003528 |
|
|||
|
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003686 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005193 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005193 |
|
|||
|
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.004046 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010959 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.004339 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010959 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005101 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003467 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003774 |
|
|||
|
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004942 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003216 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004346 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.006286 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006343 |
|
|||
|
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003293 |
|
|||
|
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006343 |
|
|||
|
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003052 |
|
|||
|
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.004684 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.005161 |
|
|||
|
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005757 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003390 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003569 |
|
|||
|
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003731 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014032 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.002887 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.003809 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.002891 |
|
|||
|
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003356 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.011392 |
|
|||
|
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011392 |
|
|||
|
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.003359 |
|
|||
|
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003356 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007987 |
|
|||
|
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.003052 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004661 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010959 |
|
|||
|
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.004046 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010959 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004339 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005101 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003467 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003774 |
|
|||
|
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006343 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003216 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004346 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.006286 |
|
|||
|
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004942 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006343 |
|
|||
|
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003293 |
|
|||
|
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003356 |
|
|||
|
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003052 |
|
|||
|
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004684 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.005161 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005757 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014032 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003390 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003569 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002891 |
|
|||
|
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003731 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011392 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.002887 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.003809 |
|
|||
|
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003356 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007987 |
|
|||
|
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003359 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011392 |
|
|||
|
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.003052 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004661 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007990 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.011062 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199506
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002809
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4583 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0807 % / 0.4610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.699029 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.699029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.007522 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005509 |
|
|||
|
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007522 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005509 |
|
|||
|
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.005237 |
|
|||
|
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005237 |
|
|||
|
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | -0.002956 |
|
|||
|
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002956 |
|
|||
|
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003989 |
|
|||
|
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003989 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003721 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.003427 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.007732 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012822 |
|
|||
|
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013465 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003101 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003715 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.004189 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005001 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003667 |
|
|||
|
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003829 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005941 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008114 |
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014562 |
|
|||
|
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003459 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003721 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003427 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.004189 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005941 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008114 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014562 |
|
|||
|
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003459 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004936 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012822 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003306 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013465 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.007732 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003101 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003715 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005001 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003667 |
|
|||
|
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003829 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005124 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005124 |
|
|||
|
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.004149 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011150 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.004408 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004903 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003795 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.003756 |
|
|||
|
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.005012 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003303 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004403 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.006209 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006091 |
|
|||
|
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003302 |
|
|||
|
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.004684 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.004635 |
|
|||
|
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005626 |
|
|||
|
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.006569 |
|
|||
|
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003324 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003084 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003803 |
|
|||
|
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003565 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.014665 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.003878 |
|
|||
|
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003250 |
|
|||
|
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003855 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011195 |
|
|||
|
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.003362 |
|
|||
|
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003558 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004147 |
|
|||
|
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003163 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.004598 |
|
|||
|
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.004149 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011150 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004408 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004903 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003795 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003756 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003303 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004403 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.006209 |
|
|||
|
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.005012 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006091 |
|
|||
|
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003302 |
|
|||
|
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003558 |
|
|||
|
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004684 |
|
|||
|
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.006569 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004635 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005626 |
|
|||
|
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003324 |
|
|||
|
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004147 |
|
|||
|
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003163 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014665 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003084 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003803 |
|
|||
|
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003565 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.003878 |
|
|||
|
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003250 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003855 |
|
|||
|
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003362 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011195 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004598 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004885 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006289 |
|
|||
|
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.003479 |
|
|||
|
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004686 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004534 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006932 |
|
|||
|
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003349 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004885 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006289 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.003479 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.004936 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004686 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003349 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003306 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004534 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199458
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2426 % / 2.2686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2307
|
|||
|
|
|||
|
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 | 13 | | 0.958544 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.203935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045368 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045368 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.072178 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.072178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031693
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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 0.2980462902 8.1102521143
|
|||
|
2 0.7492283896 20.3875415698
|
|||
|
3 0.8187207547 22.2785250171
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.952592139569887
|
|||
|
@@ 6 2 -108.501410040170214
|
|||
|
@@ 6 3 -108.431917675034555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1496 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8504 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.963438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.051048 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.151744 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.092453 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057352 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194061
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048375
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.900854 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.214819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.214970 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.099425 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.087671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189716
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063308
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.9418 %
|
|||
|
|
|||
|
Double Excitation Contribution : 55.0582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9035
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | -0.313754 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.568166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.524331 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.183938 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.434768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
Printed all single excitations greater than 0.134077
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148402
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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 0.2485527284 6.7634637886
|
|||
|
2 0.7015868708 19.0911498976
|
|||
|
3 0.7787657788 21.1912948167
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.002085701357814
|
|||
|
@@ 6 2 -108.549051558961750
|
|||
|
@@ 6 3 -108.471872650938664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7636 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2266 % / 1.0099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.985803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022879 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034041 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054529 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028578 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022726 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198760
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4399 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1419 % / 1.4182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.936340 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.238777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.066116 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.056211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198434
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.4208 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.2045 % / 61.3748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.511723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.449400 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.309414 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.601319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106622
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169209
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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 0.2980462902 8.1102521143
|
|||
|
2 0.7492283896 20.3875415698
|
|||
|
3 0.8187207547 22.2785250171
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.952592139569887
|
|||
|
@@ 7 2 -108.501410040170228
|
|||
|
@@ 7 3 -108.431917675034555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1496 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8504 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.963438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.051048 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.151744 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.092453 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057352 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194061
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048375
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.900854 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.214819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.214970 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.087671 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.099425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189716
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063308
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.9418 %
|
|||
|
|
|||
|
Double Excitation Contribution : 55.0582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9035
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | -0.313754 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.568166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.524331 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.183938 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.434768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
Printed all single excitations greater than 0.134077
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148402
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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 0.2485527284 6.7634637886
|
|||
|
2 0.7015868708 19.0911498976
|
|||
|
3 0.7787657788 21.1912948167
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.002085701357814
|
|||
|
@@ 7 2 -108.549051558961764
|
|||
|
@@ 7 3 -108.471872650938664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7636 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2266 % / 1.0099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.985803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022879 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034041 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028578 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054529 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022726 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198760
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4399 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1419 % / 1.4182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9436
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.936340 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.238777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.066116 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.056211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198434
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.4208 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.2045 % / 61.3748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.511723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.449400 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.309414 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.601319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106622
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169209
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
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 0.3052779068 8.3070344128
|
|||
|
2 0.3234264959 8.8008826448
|
|||
|
3 0.9833956446 26.7595567154
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.945360522944128
|
|||
|
@@ 8 2 -108.927211933802042
|
|||
|
@@ 8 3 -108.267242785154238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3070 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8295 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7136
|
|||
|
|
|||
|
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 | 7 | | -0.694680 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.694681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007492 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007492 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009691 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009691 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014279 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010616 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014279 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010616 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012197 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007056 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025311 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015950 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022611 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021009 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013978 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016387 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015224 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012197 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007056 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022611 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021009 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025311 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015950 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013978 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015223 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016387 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009825 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009825 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021752 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007699 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021752 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009261 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007615 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012423 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006378 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009064 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012149 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012423 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006390 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013236 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006796 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006838 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006208 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013236 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006796 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022962 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007457 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006208 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022962 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006838 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009689 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007699 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021752 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021752 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009261 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007615 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006378 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009064 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012149 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012423 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012423 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006838 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006390 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013236 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006796 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006796 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006208 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013236 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007457 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022962 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006838 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006208 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022962 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009689 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012197 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.012254 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012949 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013978 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007099 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015979 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007056 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006608 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008255 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019421 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010059 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006918 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007574 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009554 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.018007 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006851 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020584 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007056 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.012254 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012949 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009554 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012197 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.018007 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007099 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006608 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008255 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020584 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010059 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006918 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007574 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006850 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013978 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019421 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197818
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5528 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2924
|
|||
|
|
|||
|
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 | 7 | | 0.690804 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.050365 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.057729 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.050365 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.057730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0369 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0192
|
|||
|
|
|||
|
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 | 7 | | -0.012814 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.004424 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.012814 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.004422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684371 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199963
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
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 0.2587453035 7.0408178670
|
|||
|
2 0.2935644500 7.9882950395
|
|||
|
3 0.8014330275 21.8081020303
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.991893126211210
|
|||
|
@@ 8 2 -108.957073979740713
|
|||
|
@@ 8 3 -108.449205402228230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4583 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0807 % / 0.4610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5504
|
|||
|
|
|||
|
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 | 7 | | 0.699029 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.002956 |
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003989 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003989 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.005237 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.005237 |
|
|||
|
| 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.002956 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.007522 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005509 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.007522 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005509 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.008122 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006768 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.012431 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008445 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.004717 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.007882 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.004936 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.012431 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003306 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008445 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.008122 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006768 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.007882 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.004717 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005125 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005125 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011150 |
|
|||
|
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.004148 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.004408 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004902 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003795 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003756 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006092 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003304 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004402 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.006209 |
|
|||
|
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.005010 |
|
|||
|
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003302 |
|
|||
|
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.004685 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.004635 |
|
|||
|
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.005626 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003558 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004147 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.003163 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.006569 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003324 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004534 |
|
|||
|
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003085 |
|
|||
|
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003803 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003565 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014661 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.003877 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011196 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.003362 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003250 |
|
|||
|
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003855 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004598 |
|
|||
|
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.004148 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.004408 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011150 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004903 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003795 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003757 |
|
|||
|
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.005010 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003304 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004402 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.006209 |
|
|||
|
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003302 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006091 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003250 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.004685 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.006569 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.004635 |
|
|||
|
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.005626 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003324 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003855 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014662 |
|
|||
|
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003085 |
|
|||
|
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003803 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003565 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011196 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.003877 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003558 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.003163 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004147 |
|
|||
|
| 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.003362 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004534 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004598 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004885 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006289 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.005075 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005621 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006932 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003426 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005941 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008114 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003480 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003101 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.004189 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.006497 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.005002 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003667 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003829 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003721 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006097 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003716 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.010028 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002982 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003480 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003721 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.004936 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.005075 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003306 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005621 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004885 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006289 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006097 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003426 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003099 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.004189 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.010028 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.005002 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003667 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003829 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002982 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003715 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006932 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.006497 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005941 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199458
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0675 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1012 % / 0.8313 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3074
|
|||
|
|
|||
|
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 | 7 | | 0.698929 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.698930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.025377 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.028950 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.025376 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.028950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199065
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4168 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3361 % / 98.2470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.059569 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.102613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690918 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023806
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198578
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.2506384297459618
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -109.2703511941419094
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -109.2674634567680840
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -109.2681722804989590
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -109.2682390438843498
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -109.2682610835695556
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -109.2682732453600920
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -109.2682768908013315
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -109.2682777709598554
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -109.2682778021655849
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -109.2682778093899856
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -109.268277809390
|
|||
|
Final 2-norm of the CC vector function: 3.67562164D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
|
|||
|
Total RSTAR energy: -109.2506384297
|
|||
|
|
|||
|
Total CC3 energy: -109.2682778094
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.709989
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5090693160 13.8524807481
|
|||
|
2 0.5864518711 15.9581671843
|
|||
|
3 0.6115618117 16.6414434253
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.759208493356951
|
|||
|
@@ 1 2 -108.681825938323158
|
|||
|
@@ 1 3 -108.656715997728512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4741 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0690
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | -0.015638 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.040949 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.017149 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.040949 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.017149 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.022718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376474 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376474 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013770
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.283025 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.566057 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.283025 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.283026 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.566058 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.283026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2793 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | 0.046012 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.012200 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.012200 |
|
|||
|
| 5 5 | 4 2 | 29 | | 0.017056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.644856 |
|
|||
|
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.644856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9134
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010570
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199720
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.611562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511363 13.914886
|
|||
|
2 0.588484 16.013467
|
|||
|
3 0.615305 16.743300
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.615305
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511282 13.912698
|
|||
|
2 0.588410 16.011440
|
|||
|
3 0.615167 16.739541
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.615167
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511285 13.912778
|
|||
|
2 0.588412 16.011515
|
|||
|
3 0.615172 16.739674
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.653106075764768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0694
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | -0.015645 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.041151 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.017213 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.041151 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.017213 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.023088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376498 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376498 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788329 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.283016 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.566031 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.283016 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.283016 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.566029 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.283016 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2849 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0535
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | 0.046293 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.012514 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.012514 |
|
|||
|
| 5 5 | 4 2 | 29 | | 0.017445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.644915 |
|
|||
|
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.644915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9136
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010676
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199715
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.588412
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511881 13.929004
|
|||
|
2 0.588946 16.026023
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.588946
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511870 13.928696
|
|||
|
2 0.588935 16.025738
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.679342753838839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4805 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | -0.015654 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.041195 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.017230 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.041195 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.017230 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.023131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376513 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376513 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.283010 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.566026 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.283010 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.283011 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.566030 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.283011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.511870
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513552 13.974452
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.513552
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513518 13.973525
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.754760204129269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4845 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5155 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | -0.015652 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.041341 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.017274 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.041341 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.017274 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.023438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376539 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376539 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013922
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199515
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.958012
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6874794293 18.7072668874
|
|||
|
2 0.8253652706 22.4593314916
|
|||
|
3 0.9476406501 25.7866138218
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.580798380078676
|
|||
|
@@ 1 2 -108.442912538798907
|
|||
|
@@ 1 3 -108.320637159328754
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.6223 % / 5.1869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2091
|
|||
|
|
|||
|
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 | 16 | | -0.123589 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.056753 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.123589 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.056753 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.066214 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.927576 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040943
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8542 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4139 % / 6.7319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6047
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.920482 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.098222 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.098222 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.130541 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.130541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9490
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192722
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0801 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3661 % / 6.5538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4098
|
|||
|
|
|||
|
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 | 11 | | 0.507999 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.600936 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.325831 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.325831 |
|
|||
|
| 5 5 | 2 2 | 27 | | 0.268261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.062993 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.127847 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.062993 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.127847 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.096706 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.096706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056285
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.947641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687859 18.717593
|
|||
|
2 0.825416 22.460707
|
|||
|
3 0.947739 25.789293
|
|||
|
|
|||
|
Converged root to diff. -0.000098 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.320538706537263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2166 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.5986 % / 5.1849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2098
|
|||
|
|
|||
|
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 | 16 | | -0.124076 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.056805 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.124076 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.056805 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.066236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.927453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8779 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4135 % / 6.7086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.920609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.098085 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.098085 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.130233 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.130233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9490
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192746
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2319 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3451 % / 6.4231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4457
|
|||
|
|
|||
|
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 | 11 | | 0.508242 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.601239 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.326741 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.326742 |
|
|||
|
| 5 5 | 2 2 | 27 | | 0.268134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.062255 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.126772 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.062255 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.126772 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.094931 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.094931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055743
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.825416
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.692113 18.833343
|
|||
|
2 0.825973 22.475876
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.825973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.692096 18.832892
|
|||
|
2 0.825975 22.475916
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.442303083626797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8329 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.3198 % / 5.1629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2175
|
|||
|
|
|||
|
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 | 16 | | -0.129607 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.057421 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.129607 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.057421 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.066534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.926023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9498
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042508
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1404 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4110 % / 6.4486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6848
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.921938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.096511 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.096511 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.126764 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.126763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9491
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052382
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.692096
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.696342 18.948419
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.696342
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.696214 18.944958
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.696214
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.696218 18.945051
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.572059973383048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.8236 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.0346 % / 5.1418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2251
|
|||
|
|
|||
|
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 | 16 | | -0.135002 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.058000 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.135002 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.058000 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.066934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.924556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043925
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195117
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.691997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4577015934 12.4546939121
|
|||
|
2 0.6052220411 16.4689294921
|
|||
|
3 0.6100956373 16.6015467905
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.810576215970443
|
|||
|
@@ 2 2 -108.663055768312290
|
|||
|
@@ 2 3 -108.658182172124370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4547 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.1356 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.8644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1784
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.755129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.489287 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.214804 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.299005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.152493
|
|||
|
|
|||
|
Printed all double excitations greater than 0.129405
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.016265 |
|
|||
|
| 4 3 | 1 1 | 12 | | -0.016265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492022 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492022 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.492022 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.492022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004601
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.1018 %
|
|||
|
|
|||
|
Double Excitation Contribution : 68.8982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6719
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.552237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.338288 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.314099 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.650214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.111538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.166010
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.610096
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458706 12.482020
|
|||
|
2 0.607776 16.538422
|
|||
|
3 0.612398 16.664202
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.612398
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458675 12.481187
|
|||
|
2 0.607706 16.536518
|
|||
|
3 0.612352 16.662940
|
|||
|
|
|||
|
Converged root to diff. 0.000046 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.655926001153247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.8540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.1460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.759835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.484929 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213151 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.295417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153433
|
|||
|
|
|||
|
Printed all double excitations greater than 0.128290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0231
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.016341 |
|
|||
|
| 4 3 | 1 1 | 12 | | -0.016341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491975 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491975 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491975 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004622
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.4635 %
|
|||
|
|
|||
|
Double Excitation Contribution : 69.5365 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.546497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.347184 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.311281 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.651832 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.110388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.166777
|
|||
|
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= 0.607706
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458730 12.482673
|
|||
|
2 0.607848 16.540396
|
|||
|
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= 0.607848
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458728 12.482626
|
|||
|
2 0.607844 16.540278
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.660433756919716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.8888 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.1112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1968
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.760063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.484728 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213079 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.295215 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153478
|
|||
|
|
|||
|
Printed all double excitations greater than 0.128236
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0231
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.016341 |
|
|||
|
| 4 3 | 1 1 | 12 | | -0.016341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491975 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491975 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491975 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004622
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.458728
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460384 12.527679
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.460384
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460366 12.527206
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.807911438165050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 60.0893 %
|
|||
|
|
|||
|
Double Excitation Contribution : 39.9107 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.767857 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.477369 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.210425 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.288966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.155035
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126350
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.670795
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3963968206 10.7865061840
|
|||
|
2 0.5165843515 14.0569752655
|
|||
|
3 0.5709751868 15.5370251826
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.871880988826305
|
|||
|
@@ 2 2 -108.751693457889999
|
|||
|
@@ 2 3 -108.697302622583166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2254 % / 4.2754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.968730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051864 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.140873 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.096265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.6730 % / 77.5188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.026959 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.085766 |
|
|||
|
| 2 1 | 2 3 | 6 | | -0.032514 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.026959 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.087800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.597990 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.445101 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.598967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026894
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.7970 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 34.6128 % / 51.5901 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.367415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.577607 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.490630 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.499856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074289
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185691
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.570975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.396747 10.796035
|
|||
|
2 0.519846 14.145716
|
|||
|
3 0.574721 15.638947
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.574721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.396748 10.796071
|
|||
|
2 0.519727 14.142497
|
|||
|
3 0.574586 15.635277
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.574586
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.396748 10.796069
|
|||
|
2 0.519731 14.142612
|
|||
|
3 0.574591 15.635409
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.693687068705117
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6075 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2253 % / 4.1672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6654
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.969289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051662 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.138726 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.094276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.3376 % / 77.8545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.027023 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.086460 |
|
|||
|
| 2 1 | 2 3 | 6 | | -0.032564 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.027023 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.087035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.597648 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.441411 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.602979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6354 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.2169 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 34.9507 % / 51.8324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.359592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.580316 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.495342 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.497743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072710
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186315
|
|||
|
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= 0.519731
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.396921 10.800766
|
|||
|
2 0.521428 14.188767
|
|||
|
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= 0.521428
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.396924 10.800846
|
|||
|
2 0.521377 14.187388
|
|||
|
|
|||
|
Converged root to diff. 0.000051 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.746900895472180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6613 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2256 % / 4.1132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6956
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.969567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051601 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.137638 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.093245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195613
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.1672 % / 78.0248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.027059 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.086831 |
|
|||
|
| 2 1 | 2 3 | 6 | | -0.032606 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.027059 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.086620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.597541 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.439521 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.604956 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198184
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.396924
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397317 10.811533
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.397317
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397317 10.811549
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.870960667406777
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2258 % / 4.0008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7602
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.970144 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051352 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.135361 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.091124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195728
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041117
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.747699
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4569737466 12.4348881932
|
|||
|
2 0.6033982038 16.4193003553
|
|||
|
3 0.6084576739 16.5569755409
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.811304062766396
|
|||
|
@@ 3 2 -108.664879605586961
|
|||
|
@@ 3 3 -108.659820135455902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 57.5946 %
|
|||
|
|
|||
|
Double Excitation Contribution : 42.4054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1654
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.751567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216011 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492526 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.301739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.151782
|
|||
|
|
|||
|
Printed all double excitations greater than 0.130239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0526 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | -0.016213 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.016214 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492057 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492080 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492001 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004586
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.5846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 68.4154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.556536 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.331549 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.648917 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.316147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165427
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.608458
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458725 12.482547
|
|||
|
2 0.607825 16.539772
|
|||
|
3 0.612444 16.665439
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.612444
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458675 12.481184
|
|||
|
2 0.607705 16.536486
|
|||
|
3 0.612345 16.662749
|
|||
|
|
|||
|
Converged root to diff. 0.000099 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.655933048300525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.8555 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.1445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.759845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213169 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.484918 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.295376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.128288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0231
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | -0.016339 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.016339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491976 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491977 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.491974 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.491977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004621
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.4643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 69.5357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.546502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.347208 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.651834 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.311234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.110389
|
|||
|
|
|||
|
Printed all double excitations greater than 0.166776
|
|||
|
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= 0.607705
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458730 12.482676
|
|||
|
2 0.607848 16.540392
|
|||
|
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= 0.607848
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458728 12.482629
|
|||
|
2 0.607844 16.540274
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.660433911635920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.8852 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.1148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1968
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.760039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213088 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.484750 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.295237 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153473
|
|||
|
|
|||
|
Printed all double excitations greater than 0.128242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0231
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | -0.016341 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.016341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491974 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491975 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.491972 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.491975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004622
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.458728
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460384 12.527679
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.460384
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460366 12.527206
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.807911433031379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 60.0893 %
|
|||
|
|
|||
|
Double Excitation Contribution : 39.9107 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.767857 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.210425 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.477369 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.288966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.155035
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126350
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.670795
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3963968206 10.7865061841
|
|||
|
2 0.5165843515 14.0569752658
|
|||
|
3 0.5709751868 15.5370251819
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.871880988822824
|
|||
|
@@ 3 2 -108.751693457879171
|
|||
|
@@ 3 3 -108.697302622607111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2254 % / 4.2754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.968730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.140873 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051864 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.096266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.6730 % / 77.5188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.026960 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.085766 |
|
|||
|
| 3 1 | 2 3 | 6 | | -0.032514 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.026959 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.087800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.597996 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.445101 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.598962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026894
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.7970 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 34.6128 % / 51.5901 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.367415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.490608 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.577607 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.499878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074289
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185691
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.570975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.396747 10.796035
|
|||
|
2 0.519846 14.145716
|
|||
|
3 0.574721 15.638947
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.574721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.396748 10.796071
|
|||
|
2 0.519727 14.142497
|
|||
|
3 0.574586 15.635277
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.574586
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.396748 10.796069
|
|||
|
2 0.519731 14.142612
|
|||
|
3 0.574591 15.635409
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.693687068726803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6075 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2253 % / 4.1672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6654
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.969289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.138726 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051662 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.094276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.3376 % / 77.8545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.027023 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.086460 |
|
|||
|
| 3 1 | 2 3 | 6 | | -0.032564 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.027023 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.087035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.597651 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.441411 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.602976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6354 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.2169 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 34.9507 % / 51.8324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.359592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.495316 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.580316 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.497768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072710
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186315
|
|||
|
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= 0.519731
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.396921 10.800766
|
|||
|
2 0.521428 14.188767
|
|||
|
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= 0.521428
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.396924 10.800846
|
|||
|
2 0.521377 14.187388
|
|||
|
|
|||
|
Converged root to diff. 0.000051 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.746900895443446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6613 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2256 % / 4.1132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6956
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.969567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.137638 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051601 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.093245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195613
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.1672 % / 78.0248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.027059 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.086831 |
|
|||
|
| 3 1 | 2 3 | 6 | | -0.032606 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.027059 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.086620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.597542 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.439521 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.604955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198184
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.396924
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397317 10.811533
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.397317
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397317 10.811549
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.870960667427880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2258 % / 4.0008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7602
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.970144 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.135361 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051352 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.091124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195728
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041117
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.728845
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5860490560 15.9472060274
|
|||
|
2 0.6108079989 16.6209311354
|
|||
|
3 0.6561006911 17.8534079850
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.682228753437087
|
|||
|
@@ 4 2 -108.657469810534778
|
|||
|
@@ 4 3 -108.612177118326301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.492515 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492514 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492515 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6209 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1430 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0378
|
|||
|
|
|||
|
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 | 6 | | -0.008690 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.008690 |
|
|||
|
| 4 1 | 1 3 | 3 | | -0.032953 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.012176 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.229708 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.924953 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007563
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0248 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0158
|
|||
|
|
|||
|
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 | 6 | | 0.007995 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.003264 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.007995 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.003264 |
|
|||
|
| 4 1 | 1 3 | 3 | | 0.005056 |
|
|||
|
| 8 5 | 1 2 | 9 | | -0.008321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.465092 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495727 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.465092 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003150
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199975
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.656101
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.587580 15.988855
|
|||
|
2 0.613651 16.698281
|
|||
|
3 0.658000 17.905094
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.658000
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.587540 15.987788
|
|||
|
2 0.613579 16.696320
|
|||
|
3 0.657952 17.903777
|
|||
|
|
|||
|
Converged root to diff. 0.000048 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.610326090799362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.492505 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492503 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492504 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1453 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0382
|
|||
|
|
|||
|
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 | 6 | | -0.008886 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.008886 |
|
|||
|
| 4 1 | 1 3 | 3 | | -0.033115 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.012390 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.233469 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.925052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007625
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0256 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0160
|
|||
|
|
|||
|
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 | 6 | | 0.008342 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.003403 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.008342 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.003403 |
|
|||
|
| 4 1 | 1 3 | 3 | | 0.004878 |
|
|||
|
| 8 5 | 1 2 | 9 | | -0.008116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.467361 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.494983 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.467361 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199974
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.613579
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588444 16.012381
|
|||
|
2 0.615231 16.741290
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.615231
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588411 16.011476
|
|||
|
2 0.615170 16.739638
|
|||
|
|
|||
|
Converged root to diff. 0.000061 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.653107406727401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.492497 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492496 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492497 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492496 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1467 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8533 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0383
|
|||
|
|
|||
|
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 | 6 | | -0.008987 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.008987 |
|
|||
|
| 4 1 | 1 3 | 3 | | -0.033209 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.012511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.235559 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.925140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007659
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199853
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.588411
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588946 16.026037
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.588946
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588935 16.025748
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.679342401253180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.492492 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492491 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492492 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.683218
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5129334833 13.9576300894
|
|||
|
2 0.5629179706 15.3177771763
|
|||
|
3 0.5889647917 16.0265472325
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.755344326045574
|
|||
|
@@ 4 2 -108.705359838803304
|
|||
|
@@ 4 3 -108.679313017713028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1658 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0506 % / 99.7836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0408
|
|||
|
|
|||
|
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 | 6 | | 0.027549 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.027549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495960 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484565 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495960 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3178 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3957 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1743 % / 99.4299 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0630
|
|||
|
|
|||
|
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 | 6 | | -0.042305 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.013744 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.042305 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.013744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.341457 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.452574 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.465833 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.452574 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.465833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012581
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199604
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1930 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4461 % / 99.3609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0440
|
|||
|
|
|||
|
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 | 6 | | -0.028335 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.012734 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.028335 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.012734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.284649 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.839889 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.238948 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.238948 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008787
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199807
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.588965
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.515011 14.014167
|
|||
|
2 0.565847 15.397468
|
|||
|
3 0.591997 16.109052
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.591997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.514946 14.012395
|
|||
|
2 0.565757 15.395023
|
|||
|
3 0.591902 16.106466
|
|||
|
|
|||
|
Converged root to diff. 0.000095 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.676376055052458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1667 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0506 % / 99.7827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0409
|
|||
|
|
|||
|
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 | 6 | | 0.027626 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.027626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495969 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484513 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495969 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4132 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1698 % / 99.4170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0644
|
|||
|
|
|||
|
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 | 6 | | -0.043201 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.014138 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.043201 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.014138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.318127 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.458309 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.468278 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.458309 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.468278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012857
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1827 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4558 % / 99.3615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0428
|
|||
|
|
|||
|
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 | 6 | | -0.027555 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.012414 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.027555 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.012414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.286629 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.850402 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.227247 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.227247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9542
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008548
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199817
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.565757
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.515505 14.027613
|
|||
|
2 0.566529 15.416036
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.566529
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.515489 14.027168
|
|||
|
2 0.566507 15.415441
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.701770748267720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1669 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0506 % / 99.7824 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0409
|
|||
|
|
|||
|
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 | 6 | | 0.027651 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.027651 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495979 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484494 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495979 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008172
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4179 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1686 % / 99.4135 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0648
|
|||
|
|
|||
|
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 | 6 | | -0.043434 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.014243 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.043434 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.014243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.311922 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.459766 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.468881 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.459766 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.468881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012929
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199582
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.515489
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.516553 14.056111
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.516553
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.516531 14.055516
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.751747094687786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0555 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0506 % / 99.7820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0410
|
|||
|
|
|||
|
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 | 6 | | 0.027692 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.027692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495988 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484465 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495988 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008183
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199833
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
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= 0.770107
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3103344681 8.4446304456
|
|||
|
2 0.4875009917 13.2655767884
|
|||
|
3 0.7571959779 20.6043506771
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.957943341270976
|
|||
|
@@ 5 2 -108.780776817672503
|
|||
|
@@ 5 3 -108.511081831483096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3023 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6977 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1033
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690669 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040235 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040235 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055800 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.070431 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055800 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.070431 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196268
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5919
|
|||
|
|
|||
|
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 | 13 | | -0.244472 |
|
|||
|
| 5 1 | 2 3 | 14 | | 0.207170 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.650881 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.650881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.058298 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044411 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058298 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.044411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035207
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1404
|
|||
|
|
|||
|
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 | 13 | | 0.918044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.073254 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072491 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105288 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105288 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.110801 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.066091 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.110801 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.066091 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9534
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190571
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060684
|
|||
|
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= 0.757196
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.310494 8.448965
|
|||
|
2 0.487974 13.278447
|
|||
|
3 0.757269 20.606334
|
|||
|
|
|||
|
Converged root to diff. -0.000073 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.511008959890319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1045
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690671 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040229 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040229 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055769 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.070362 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055769 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.070362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196269
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9006 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5915
|
|||
|
|
|||
|
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 | 13 | | -0.245058 |
|
|||
|
| 5 1 | 2 3 | 14 | | 0.207369 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.650732 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.650732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.058288 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044345 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058288 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.044345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6063 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8162 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1838 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1446
|
|||
|
|
|||
|
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 | 13 | | 0.918070 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.073246 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072494 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105187 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105187 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.110455 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.066029 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.110455 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.066029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9533
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060610
|
|||
|
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= 0.487974
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313387 8.527707
|
|||
|
2 0.496137 13.500578
|
|||
|
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= 0.496137
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313310 8.525602
|
|||
|
2 0.495928 13.494877
|
|||
|
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= 0.495928
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313312 8.525654
|
|||
|
2 0.495933 13.495014
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.772345150843705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3441 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1335
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690749 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690749 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040175 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040175 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055287 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.068697 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055287 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.068697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196310
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038241
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8910 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5825
|
|||
|
|
|||
|
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 | 13 | | -0.255230 |
|
|||
|
| 5 1 | 2 3 | 14 | | 0.210986 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.648082 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.648082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.058034 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.043214 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058034 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.043214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196866
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035265
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.313312
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.314906 8.569027
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.314906
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.314894 8.568688
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -108.953384296311171
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5687 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690793 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040132 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040132 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.054989 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067801 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054989 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196333
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038123
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
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= 0.670112
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2028614300 5.5201403119
|
|||
|
2 0.2528159486 6.8794719106
|
|||
|
3 0.6606208984 17.9764090826
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.065416379434794
|
|||
|
@@ 5 2 -109.015461860832602
|
|||
|
@@ 5 3 -108.607656911023625
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1342 % / 0.3902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697842 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015604 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199475
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0874 % / 0.4657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.699710 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.699710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014897 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014897 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016054 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5768 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2864 % / 5.1368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1760
|
|||
|
|
|||
|
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 | 13 | | 0.944700 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.198875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050876 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050876 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.133842 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.133842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194501
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046575
|
|||
|
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= 0.660621
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.202899 5.521150
|
|||
|
2 0.252887 6.881414
|
|||
|
3 0.660651 17.977229
|
|||
|
|
|||
|
Converged root to diff. -0.000030 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.607626788554995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1342 % / 0.3902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697842 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697842 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015604 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199475
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0874 % / 0.4657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.699710 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.699710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014897 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014897 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016054 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5805 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2861 % / 5.1334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1775
|
|||
|
|
|||
|
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 | 13 | | 0.944724 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.198862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050852 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050852 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.133797 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.133797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194505
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046560
|
|||
|
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= 0.252887
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.204373 5.561266
|
|||
|
2 0.255520 6.953059
|
|||
|
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= 0.255520
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.204365 5.561067
|
|||
|
2 0.255507 6.952692
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -109.012771085977377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1336 % / 0.3869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8244
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697752 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015416 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199479
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4485 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0864 % / 0.4651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4281
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.699629 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.699629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015905 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014853
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.204365
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.204522 5.565340
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.204522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.204522 5.565329
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -109.063755730312721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5653 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1335 % / 0.3866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8306
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697745 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015401 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199479
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014423
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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= 0.818721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2930509752 7.9743226789
|
|||
|
2 0.7225338491 19.6611461714
|
|||
|
3 0.7600917981 20.6831499541
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.975226834203113
|
|||
|
@@ 6 2 -108.545743960332203
|
|||
|
@@ 6 3 -108.508186011246977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.956152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055444 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054343 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173457 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107333 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192550
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.6329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 37.3671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.675759 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.362322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.477993 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.294797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
Printed all single excitations greater than 0.158282
|
|||
|
|
|||
|
Printed all double excitations greater than 0.122257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6831 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.7333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 44.2667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1221
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | -0.654670 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.317441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.397965 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.173175 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.196634 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.421424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.149309
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133067
|
|||
|
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= 0.760092
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293303 7.981185
|
|||
|
2 0.723727 19.693607
|
|||
|
3 0.761428 20.719505
|
|||
|
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= 0.761428
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293298 7.981046
|
|||
|
2 0.723700 19.692869
|
|||
|
3 0.761398 20.718689
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.506879968302627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9810 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7287 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.956359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055356 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054138 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.172903 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106961 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192591
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 63.9296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 36.0704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.687347 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.358163 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.469403 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.287239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9506
|
|||
|
|
|||
|
Printed all single excitations greater than 0.159912
|
|||
|
|
|||
|
Printed all double excitations greater than 0.120117
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.7505 %
|
|||
|
|
|||
|
Double Excitation Contribution : 45.2495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | -0.642865 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.326086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.406261 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.174668 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.194038 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.425631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.147987
|
|||
|
|
|||
|
Printed all double excitations greater than 0.134536
|
|||
|
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= 0.723700
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293455 7.985322
|
|||
|
2 0.724416 19.712353
|
|||
|
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= 0.724416
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293453 7.985249
|
|||
|
2 0.724402 19.711980
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.543875847824268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7528 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5775
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.956485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055310 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054018 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.172571 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106721 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.7218 %
|
|||
|
|
|||
|
Double Excitation Contribution : 35.2782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3545
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.694421 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.355440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.464045 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.282562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9507
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160900
|
|||
|
|
|||
|
Printed all double excitations greater than 0.118791
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.293453
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295041 8.028481
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.295041
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295037 8.028355
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.973241170049278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9814 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0186 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6398
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.957679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.054836 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169375 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.104460 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192854
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052985
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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= 0.778766
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2441737501 6.6443057268
|
|||
|
2 0.6840868042 18.6149488634
|
|||
|
3 0.6963925323 18.9498047583
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.024104059333695
|
|||
|
@@ 6 2 -108.584191005141264
|
|||
|
@@ 6 3 -108.571885277054221
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2698 % / 1.2002 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1871
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.985090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035644 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063012 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032611 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198525
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.7868 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.4025 % / 11.8106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4568
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.889165 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.217114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.266080 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.147335 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.179670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185242
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.0854 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.6100 % / 27.3046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.713453 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.181377 |
|
|||
|
| 6 1 | 1 2 | 4 | | -0.333195 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.254040 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.157680 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.229844 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.409636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.114742
|
|||
|
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= 0.696393
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244548 6.654492
|
|||
|
2 0.685556 18.654940
|
|||
|
3 0.698565 19.008928
|
|||
|
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= 0.698565
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244542 6.654322
|
|||
|
2 0.685526 18.654105
|
|||
|
3 0.698513 19.007514
|
|||
|
|
|||
|
Converged root to diff. 0.000052 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.569764506824598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5377 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2684 % / 1.1940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2087
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.985119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035606 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062773 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032492 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.8337 % / 9.4416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.902839 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.220872 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.239430 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.127570 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.150028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 60.5366 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.7816 % / 32.6817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2385
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.663080 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.169823 |
|
|||
|
| 6 1 | 1 2 | 4 | | -0.344406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.291308 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.158079 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.253080 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.446176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.155611
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.125640
|
|||
|
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= 0.685526
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244594 6.655749
|
|||
|
2 0.685731 18.659678
|
|||
|
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= 0.685731
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244594 6.655734
|
|||
|
2 0.685729 18.659628
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.582549090344159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5386 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2682 % / 1.1932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2115
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.985122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035599 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062741 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032473 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1132 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7574 % / 9.1294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.904588 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.221361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.235626 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.124676 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.145722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188800
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065990
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244594
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.246250 6.700815
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.246250
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.246247 6.700726
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -109.022030652595745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5736 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2617 % / 1.1647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3130
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.985253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.024038 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035375 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061600 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031884 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198568
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023887
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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= 0.818721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2930509752 7.9743226789
|
|||
|
2 0.7225338491 19.6611461714
|
|||
|
3 0.7600917981 20.6831499541
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.975226834203113
|
|||
|
@@ 7 2 -108.545743960332203
|
|||
|
@@ 7 3 -108.508186011246977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.956152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054343 |
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055444 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173457 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107333 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192550
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.6329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 37.3671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.675759 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.362322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.477993 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.294797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
Printed all single excitations greater than 0.158282
|
|||
|
|
|||
|
Printed all double excitations greater than 0.122257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6831 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.7333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 44.2667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1221
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | -0.654670 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.317441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.397965 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.173175 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.421424 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.196634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.149309
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133067
|
|||
|
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= 0.760092
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293303 7.981185
|
|||
|
2 0.723727 19.693607
|
|||
|
3 0.761428 20.719505
|
|||
|
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= 0.761428
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293298 7.981046
|
|||
|
2 0.723700 19.692869
|
|||
|
3 0.761398 20.718689
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.506879968302627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9810 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7287 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.956359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054138 |
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055356 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.172903 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106961 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192591
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 63.9296 %
|
|||
|
|
|||
|
Double Excitation Contribution : 36.0704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.687347 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.358163 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.469403 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.287239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9506
|
|||
|
|
|||
|
Printed all single excitations greater than 0.159912
|
|||
|
|
|||
|
Printed all double excitations greater than 0.120117
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.7505 %
|
|||
|
|
|||
|
Double Excitation Contribution : 45.2495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | -0.642865 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.326086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.406261 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.174668 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.425631 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.194038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.147987
|
|||
|
|
|||
|
Printed all double excitations greater than 0.134536
|
|||
|
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= 0.723700
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293455 7.985322
|
|||
|
2 0.724416 19.712353
|
|||
|
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= 0.724416
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293453 7.985249
|
|||
|
2 0.724402 19.711980
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.543875847824268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7528 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5775
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.956485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054018 |
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055310 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.172571 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106721 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.7218 %
|
|||
|
|
|||
|
Double Excitation Contribution : 35.2782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3545
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.694421 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.355440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.464045 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.282562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9507
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160900
|
|||
|
|
|||
|
Printed all double excitations greater than 0.118791
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.293453
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295041 8.028481
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.295041
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295037 8.028355
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.973241170049278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9814 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0186 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6398
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.957679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.054836 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169375 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.104460 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192854
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052985
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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= 0.778766
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2441737501 6.6443057268
|
|||
|
2 0.6840868042 18.6149488634
|
|||
|
3 0.6963925323 18.9498047583
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.024104059333695
|
|||
|
@@ 7 2 -108.584191005141264
|
|||
|
@@ 7 3 -108.571885277054221
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2698 % / 1.2002 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1871
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.985090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035644 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032611 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063012 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198525
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.7868 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.4025 % / 11.8106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4568
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.889165 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.217114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.266080 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.147335 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.179670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185242
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.0854 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.6100 % / 27.3046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.713453 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.181377 |
|
|||
|
| 7 1 | 1 2 | 4 | | -0.333195 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.254040 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.229844 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.409636 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.157680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.114742
|
|||
|
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= 0.696393
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244548 6.654492
|
|||
|
2 0.685556 18.654940
|
|||
|
3 0.698565 19.008928
|
|||
|
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= 0.698565
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244542 6.654322
|
|||
|
2 0.685526 18.654105
|
|||
|
3 0.698513 19.007514
|
|||
|
|
|||
|
Converged root to diff. 0.000052 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.569764506824598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5377 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2684 % / 1.1940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2087
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.985119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035606 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032492 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062773 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.8337 % / 9.4416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.902839 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.220872 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.239430 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.127570 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.150028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 60.5366 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.7816 % / 32.6817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2385
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.663080 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.169823 |
|
|||
|
| 7 1 | 1 2 | 4 | | -0.344406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.291308 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.253080 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.446176 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.158079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.155611
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.125640
|
|||
|
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= 0.685526
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244594 6.655749
|
|||
|
2 0.685731 18.659678
|
|||
|
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= 0.685731
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244594 6.655734
|
|||
|
2 0.685729 18.659628
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.582549090344159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5386 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2682 % / 1.1932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2115
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.985122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035599 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032473 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062741 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1132 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7574 % / 9.1294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8610
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.904588 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.221361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.235626 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.124676 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.145722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188800
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065990
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244594
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.246250 6.700815
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.246250
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.246247 6.700726
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -109.022030652595745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5736 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2617 % / 1.1647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3130
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.985253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.024038 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035375 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031884 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061600 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198568
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023887
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
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= 0.983396
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2913542495 7.9281524247
|
|||
|
2 0.3073058502 8.3622175585
|
|||
|
3 0.8681488908 23.6235330178
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.976923559877292
|
|||
|
@@ 8 2 -108.960971959237568
|
|||
|
@@ 8 3 -108.400128918633158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9282 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9518 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9154
|
|||
|
|
|||
|
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 | 7 | | -0.695934 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.695934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007169 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007169 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.008879 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.008879 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013583 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010156 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013583 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010156 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012585 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007289 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.021459 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013736 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.019474 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019343 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014398 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016318 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015320 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012585 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007289 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.019474 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019343 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.021459 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013736 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014398 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015320 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016318 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009175 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009175 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022211 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007333 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022211 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009906 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006188 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007570 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012505 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009182 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012302 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012505 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005757 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013223 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006739 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006735 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006380 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013223 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006739 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023349 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007417 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006380 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023349 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006735 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009764 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007333 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022211 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022211 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009906 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006188 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007570 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009182 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012302 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012505 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012505 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006735 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005757 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013223 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006739 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006739 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006380 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013223 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007417 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023349 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006735 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006380 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023349 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009764 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012585 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010053 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014398 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008789 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016131 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007289 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009655 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008215 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019922 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010158 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006665 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007655 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015660 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007639 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020920 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005947 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007289 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010053 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012585 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015660 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008789 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009655 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008215 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020920 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010158 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006665 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007655 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005947 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007639 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014398 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019922 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2593 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0728
|
|||
|
|
|||
|
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 | 7 | | 0.690581 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.056272 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.072266 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.056272 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.072266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196224
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0511 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0226
|
|||
|
|
|||
|
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 | 7 | | -0.015033 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.005350 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.015033 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.005350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684100 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004522
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
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= 0.868149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292968 7.972069
|
|||
|
2 0.309039 8.409390
|
|||
|
3 0.873077 23.757631
|
|||
|
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= 0.873077
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292903 7.970287
|
|||
|
2 0.308970 8.407513
|
|||
|
3 0.872876 23.752163
|
|||
|
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= 0.872876
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292905 7.970356
|
|||
|
2 0.308973 8.407587
|
|||
|
3 0.872884 23.752387
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.395393618788475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9438 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9017
|
|||
|
|
|||
|
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 | 7 | | -0.695867 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.695867 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007177 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007177 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.008906 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.008906 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013603 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010179 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013603 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010179 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012578 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007284 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.021708 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013929 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.019673 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019506 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014389 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016322 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015314 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012578 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007284 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.019673 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019506 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.021708 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013929 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014389 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015314 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016322 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009197 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009197 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022203 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007357 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022203 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009888 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006167 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007570 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012505 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009181 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012303 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012505 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005785 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013231 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006751 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006737 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006374 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013231 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006751 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023342 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007419 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006374 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023342 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006737 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009767 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007357 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022203 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022203 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009888 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006167 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007570 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009181 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012303 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012505 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012505 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006737 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005785 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013231 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006751 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006751 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006374 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013231 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007419 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023342 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006737 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006374 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023342 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009767 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012578 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.005775 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010257 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014389 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008730 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016111 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007284 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009518 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008213 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019893 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010148 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006668 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007649 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015834 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007570 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020900 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005939 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007284 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.005775 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010257 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012578 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015834 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008730 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009518 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008213 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020900 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010148 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006668 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007649 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005939 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007570 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014389 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019893 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197933
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2830 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0895
|
|||
|
|
|||
|
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 | 7 | | 0.690628 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.056017 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.071251 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.056017 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.071251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196248
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0505 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0225
|
|||
|
|
|||
|
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 | 7 | | -0.014936 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.005325 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.014936 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.005325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684146 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004493
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199950
|
|||
|
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= 0.308973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.298431 8.120723
|
|||
|
2 0.314941 8.569972
|
|||
|
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= 0.314941
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.298388 8.119559
|
|||
|
2 0.314894 8.568705
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.953383697238692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9201 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8615
|
|||
|
|
|||
|
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 | 7 | | -0.695645 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.695645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007209 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007209 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009013 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009013 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013675 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010258 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013675 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010258 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012543 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007261 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022493 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014536 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020294 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020008 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014345 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016314 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015272 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012543 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007261 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020294 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020008 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022493 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014536 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014345 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015272 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016314 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009279 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009279 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022165 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007438 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022165 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009789 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006078 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007575 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012502 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009173 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012301 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012502 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005888 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013245 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006787 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006745 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006348 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013245 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006787 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023305 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007424 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006348 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023305 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006745 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009771 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007438 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022165 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022165 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009789 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006078 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007575 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009173 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012301 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012502 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012502 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006745 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005888 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013245 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006787 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006787 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006348 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013245 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007424 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023305 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006745 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006348 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023305 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009771 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012543 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006854 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010924 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014345 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008498 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016034 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007261 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009004 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008204 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019757 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010111 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006685 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007626 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016396 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007316 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020798 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005908 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007261 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006854 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010924 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012543 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016396 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008498 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009004 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008204 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020798 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010111 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006685 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007626 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005908 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007316 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014345 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019757 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5687 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1503
|
|||
|
|
|||
|
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 | 7 | | 0.690793 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.054987 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067778 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.054987 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067778 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196333
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038121
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.298388
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.298506 8.122774
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.298506
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.298506 8.122752
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.969772171147483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9201 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8615
|
|||
|
|
|||
|
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 | 7 | | -0.695645 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.695645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007209 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007209 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009013 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009013 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013675 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010258 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013675 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010258 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012543 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007261 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022493 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014536 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020294 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020008 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014345 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016314 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015272 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012543 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007261 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020294 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020008 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022493 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014536 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014345 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015272 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016314 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009279 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009279 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022165 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007438 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022165 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009789 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006078 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007575 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012502 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009173 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012301 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012502 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005888 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013245 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006787 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006745 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006348 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013245 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006787 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023305 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007424 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006348 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023305 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006745 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009771 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007438 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022165 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022165 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009789 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006078 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007575 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009173 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012301 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012502 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012502 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006745 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005888 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013245 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006787 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006787 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006348 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013245 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007424 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023305 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006745 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006348 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023305 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009771 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012543 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006854 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010924 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014345 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008498 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016034 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007261 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009004 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008204 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019757 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010111 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006685 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007626 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016396 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007316 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020798 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005908 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007261 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006854 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010924 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012543 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016396 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008498 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009004 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008204 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020798 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010111 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006685 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007626 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005908 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007316 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014345 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019757 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005769
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
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= 0.801433
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2517079750 6.8493224178
|
|||
|
2 0.2813425591 7.6557204706
|
|||
|
3 0.7132890647 19.4095827925
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -109.016569834340871
|
|||
|
@@ 8 2 -108.986935250279771
|
|||
|
@@ 8 3 -108.554988744682220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4465 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0877 % / 0.4658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4041
|
|||
|
|
|||
|
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 | 7 | | 0.699744 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016110 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9294 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1107 % / 0.9598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6129
|
|||
|
|
|||
|
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 | 7 | | 0.699164 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.699164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.028464 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.036477 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.028464 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.036477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3882 % / 98.5216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.049879 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.091077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692056 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198907
|
|||
|
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= 0.713289
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.252469 6.870031
|
|||
|
2 0.282320 7.682312
|
|||
|
3 0.715844 19.479117
|
|||
|
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= 0.715844
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.252449 6.869479
|
|||
|
2 0.282296 7.681661
|
|||
|
3 0.715774 19.477192
|
|||
|
|
|||
|
Converged root to diff. 0.000071 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.552504140160039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0875 % / 0.4658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4069
|
|||
|
|
|||
|
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 | 7 | | 0.699721 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016075 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9362 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1105 % / 0.9534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6437
|
|||
|
|
|||
|
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 | 7 | | 0.699164 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.699164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.028348 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.036112 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.028348 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.036112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198933
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3862 % / 98.5164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1053
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.050124 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.091347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692028 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020951
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198900
|
|||
|
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= 0.282296
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255361 6.948715
|
|||
|
2 0.286038 7.783483
|
|||
|
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= 0.286038
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255341 6.948180
|
|||
|
2 0.286014 7.782849
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.982263363852610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0865 % / 0.4652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4266
|
|||
|
|
|||
|
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 | 7 | | 0.699634 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015915 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1092 % / 0.9282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7672
|
|||
|
|
|||
|
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 | 7 | | 0.699169 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.699169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.027938 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034680 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.027938 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198960
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020370
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255341
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255507 6.952689
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255507
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255506 6.952666
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -109.012772029323699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4485 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0864 % / 0.4651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4280
|
|||
|
|
|||
|
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 | 7 | | 0.699629 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015907 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014853
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
Total MP2 energy: -109.2606253605
|
|||
|
Total CC2 energy: -109.2697849310
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8902880 | 24.22597 | 195395.626 | 92.03 |
|
|||
|
| ^1Ag | 2 | 1.0279896 | 27.97302 | 225617.646 | 93.73 |
|
|||
|
| ^1Ag | 3 | 1.0296175 | 28.01732 | 225974.917 | 91.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8408675 | 22.88117 | 184549.081 | 97.89 |
|
|||
|
| ^3Ag | 2 | 0.9576933 | 26.06016 | 210189.372 | 98.34 |
|
|||
|
| ^3Ag | 3 | 1.0056139 | 27.36415 | 220706.739 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5069784 | 13.79558 | 111268.891 | 90.67 |
|
|||
|
| ^1B3u | 2 | 1.0125932 | 27.55406 | 222238.509 | 92.32 |
|
|||
|
| ^1B3u | 3 | 1.0618163 | 28.89349 | 233041.734 | 97.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4087577 | 11.12286 | 89711.947 | 98.10 |
|
|||
|
| ^3B3u | 2 | 0.9881750 | 26.88961 | 216879.348 | 97.71 |
|
|||
|
| ^3B3u | 3 | 1.0197243 | 27.74811 | 223803.620 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5069790 | 13.79560 | 111269.026 | 90.67 |
|
|||
|
| ^1B2u | 2 | 1.0125938 | 27.55408 | 222238.659 | 92.32 |
|
|||
|
| ^1B2u | 3 | 1.0618159 | 28.89348 | 233041.651 | 97.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4087578 | 11.12287 | 89711.969 | 98.10 |
|
|||
|
| ^3B2u | 2 | 0.9881770 | 26.88966 | 216879.771 | 97.71 |
|
|||
|
| ^3B2u | 3 | 1.0197239 | 27.74810 | 223803.516 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0474014 | 28.50124 | 229878.041 | 89.58 |
|
|||
|
| ^1B1g | 2 | 1.0522724 | 28.63379 | 230947.097 | 90.66 |
|
|||
|
| ^1B1g | 3 | 1.3547005 | 36.86328 | 297322.393 | 7.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0321231 | 28.08550 | 226524.829 | 97.76 |
|
|||
|
| ^3B1g | 2 | 1.0518630 | 28.62265 | 230857.235 | 97.19 |
|
|||
|
| ^3B1g | 3 | 1.3541040 | 36.84704 | 297191.474 | 19.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3432782 | 9.34107 | 75340.853 | 97.98 |
|
|||
|
| ^1B1u | 2 | 0.5361439 | 14.58922 | 117669.982 | 97.68 |
|
|||
|
| ^1B1u | 3 | 0.7628289 | 20.75763 | 167421.596 | 94.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2326023 | 6.32943 | 51050.309 | 99.57 |
|
|||
|
| ^3B1u | 2 | 0.2782866 | 7.57256 | 61076.859 | 99.54 |
|
|||
|
| ^3B1u | 3 | 0.6792064 | 18.48215 | 149068.579 | 98.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3012298 | 8.19688 | 66112.288 | 95.22 |
|
|||
|
| ^1B2g | 2 | 0.7777624 | 21.16399 | 170699.114 | 97.57 |
|
|||
|
| ^1B2g | 3 | 0.9729887 | 26.47637 | 213546.343 | 87.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2550315 | 6.93976 | 55972.945 | 98.77 |
|
|||
|
| ^3B2g | 2 | 0.7254244 | 19.73980 | 159212.250 | 99.42 |
|
|||
|
| ^3B2g | 3 | 0.9428187 | 25.65540 | 206924.780 | 98.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3012298 | 8.19688 | 66112.288 | 95.22 |
|
|||
|
| ^1B3g | 2 | 0.7777624 | 21.16399 | 170699.114 | 97.57 |
|
|||
|
| ^1B3g | 3 | 0.9729887 | 26.47637 | 213546.343 | 87.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2550315 | 6.93976 | 55972.945 | 98.77 |
|
|||
|
| ^3B3g | 2 | 0.7254244 | 19.73980 | 159212.250 | 99.42 |
|
|||
|
| ^3B3g | 3 | 0.9428187 | 25.65540 | 206924.780 | 98.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3198999 | 8.70492 | 70209.903 | 98.41 |
|
|||
|
| ^1Au | 2 | 0.3432777 | 9.34106 | 75340.756 | 97.98 |
|
|||
|
| ^1Au | 3 | 1.1918368 | 32.43153 | 261577.937 | 93.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2782865 | 7.57256 | 61076.825 | 99.54 |
|
|||
|
| ^3Au | 2 | 0.3159255 | 8.59677 | 69337.623 | 99.38 |
|
|||
|
| ^3Au | 3 | 1.1802020 | 32.11493 | 259024.401 | 98.41 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.3794969454
|
|||
|
2 ^1Ag -108.2417952855
|
|||
|
3 ^1Ag -108.2401674417
|
|||
|
1 ^3Ag -108.4289174382
|
|||
|
2 ^3Ag -108.3120916769
|
|||
|
3 ^3Ag -108.2641710260
|
|||
|
1 ^1B3u -108.7628065537
|
|||
|
2 ^1B3u -108.2571917674
|
|||
|
3 ^1B3u -108.2079686518
|
|||
|
1 ^3B3u -108.8610272201
|
|||
|
2 ^3B3u -108.2816099029
|
|||
|
3 ^3B3u -108.2500605980
|
|||
|
1 ^1B2u -108.7628059404
|
|||
|
2 ^1B2u -108.2571910846
|
|||
|
3 ^1B2u -108.2079690327
|
|||
|
1 ^3B2u -108.8610271210
|
|||
|
2 ^3B2u -108.2816079770
|
|||
|
3 ^3B2u -108.2500610709
|
|||
|
1 ^1B1g -108.2223834983
|
|||
|
2 ^1B1g -108.2175125213
|
|||
|
3 ^1B1g -107.9150844178
|
|||
|
1 ^3B1g -108.2376618571
|
|||
|
2 ^3B1g -108.2179219638
|
|||
|
3 ^3B1g -107.9156809306
|
|||
|
1 ^1B1u -108.9265067443
|
|||
|
2 ^1B1u -108.7336410408
|
|||
|
3 ^1B1u -108.5069560045
|
|||
|
1 ^3B1u -109.0371826059
|
|||
|
2 ^3B1u -108.9914982846
|
|||
|
3 ^3B1u -108.5905785022
|
|||
|
1 ^1B2g -108.9685551781
|
|||
|
2 ^1B2g -108.4920225310
|
|||
|
3 ^1B2g -108.2967961918
|
|||
|
1 ^3B2g -109.0147534284
|
|||
|
2 ^3B2g -108.5443605383
|
|||
|
3 ^3B2g -108.3269662505
|
|||
|
1 ^1B3g -108.9685551781
|
|||
|
2 ^1B3g -108.4920225310
|
|||
|
3 ^1B3g -108.2967961918
|
|||
|
1 ^3B3g -109.0147534284
|
|||
|
2 ^3B3g -108.5443605383
|
|||
|
3 ^3B3g -108.3269662505
|
|||
|
1 ^1Au -108.9498850729
|
|||
|
2 ^1Au -108.9265071848
|
|||
|
3 ^1Au -108.0779481422
|
|||
|
1 ^3Au -108.9914984372
|
|||
|
2 ^3Au -108.9538594718
|
|||
|
3 ^3Au -108.0895829108
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
Total RSTAR energy: -109.2697849310
|
|||
|
Total CCSD energy: -109.2506384297
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5788521 | 15.75137 | 127043.357 | 0.68 |
|
|||
|
| ^1Ag | 2 | 0.6479176 | 17.63074 | 142201.481 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.7099888 | 19.31978 | 155824.519 | 0.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7794673 | 21.21039 | 171073.304 | 15.91 |
|
|||
|
| ^3Ag | 2 | 0.8343718 | 22.70441 | 183123.440 | 96.24 |
|
|||
|
| ^3Ag | 3 | 0.9580121 | 26.06884 | 210259.356 | 98.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4796702 | 13.05249 | 105275.433 | 76.03 |
|
|||
|
| ^1B3u | 2 | 0.6913949 | 18.81381 | 151743.631 | 0.07 |
|
|||
|
| ^1B3u | 3 | 0.6919972 | 18.83020 | 151875.834 | 15.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4004341 | 10.89637 | 87885.137 | 97.34 |
|
|||
|
| ^3B3u | 2 | 0.6050739 | 16.46490 | 132798.361 | 1.82 |
|
|||
|
| ^3B3u | 3 | 0.6707949 | 18.25326 | 147222.465 | 5.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4796702 | 13.05249 | 105275.434 | 76.03 |
|
|||
|
| ^1B2u | 2 | 0.6919975 | 18.83021 | 151875.899 | 15.97 |
|
|||
|
| ^1B2u | 3 | 0.7476994 | 20.34594 | 164101.045 | 2.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4004341 | 10.89637 | 87885.136 | 97.34 |
|
|||
|
| ^3B2u | 2 | 0.6050739 | 16.46490 | 132798.361 | 1.82 |
|
|||
|
| ^3B2u | 3 | 0.6707949 | 18.25326 | 147222.465 | 5.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.6479177 | 17.63074 | 142201.488 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.7099889 | 19.31978 | 155824.559 | 0.26 |
|
|||
|
| ^1B1g | 3 | 0.7288450 | 19.83288 | 159962.987 | 0.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5786996 | 15.74722 | 127009.870 | 0.21 |
|
|||
|
| ^3B1g | 2 | 0.6376431 | 17.35115 | 139946.485 | 0.78 |
|
|||
|
| ^3B1g | 3 | 0.6832184 | 18.59132 | 149949.097 | 0.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3234263 | 8.80088 | 70983.864 | 96.55 |
|
|||
|
| ^1B1u | 2 | 0.5374375 | 14.62442 | 117953.895 | 96.98 |
|
|||
|
| ^1B1u | 3 | 0.7701070 | 20.95568 | 169018.946 | 93.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2042026 | 5.55664 | 44817.296 | 99.51 |
|
|||
|
| ^3B1u | 2 | 0.2587448 | 7.04080 | 56787.909 | 99.46 |
|
|||
|
| ^3B1u | 3 | 0.6701119 | 18.23467 | 147072.564 | 97.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2980463 | 8.11025 | 65413.599 | 94.15 |
|
|||
|
| ^1B2g | 2 | 0.7492284 | 20.38754 | 164436.623 | 89.98 |
|
|||
|
| ^1B2g | 3 | 0.8187208 | 22.27853 | 179688.434 | 44.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2485527 | 6.76346 | 54551.018 | 98.76 |
|
|||
|
| ^3B2g | 2 | 0.7015869 | 19.09115 | 153980.518 | 98.44 |
|
|||
|
| ^3B2g | 3 | 0.7787658 | 21.19129 | 170919.331 | 28.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2980463 | 8.11025 | 65413.599 | 94.15 |
|
|||
|
| ^1B3g | 2 | 0.7492284 | 20.38754 | 164436.623 | 89.98 |
|
|||
|
| ^1B3g | 3 | 0.8187208 | 22.27853 | 179688.434 | 44.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2485527 | 6.76346 | 54551.018 | 98.76 |
|
|||
|
| ^3B3g | 2 | 0.7015869 | 19.09115 | 153980.518 | 98.44 |
|
|||
|
| ^3B3g | 3 | 0.7787658 | 21.19129 | 170919.331 | 28.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3052779 | 8.30703 | 67000.755 | 97.83 |
|
|||
|
| ^1Au | 2 | 0.3234265 | 8.80088 | 70983.910 | 96.55 |
|
|||
|
| ^1Au | 3 | 0.9833956 | 26.75956 | 215830.395 | 0.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2587453 | 7.04082 | 56788.030 | 99.46 |
|
|||
|
| ^3Au | 2 | 0.2935645 | 7.98830 | 64429.949 | 99.07 |
|
|||
|
| ^3Au | 3 | 0.8014330 | 21.80810 | 175894.217 | 1.42 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.6717862963
|
|||
|
2 ^1Ag -108.6027208050
|
|||
|
3 ^1Ag -108.5406496733
|
|||
|
1 ^3Ag -108.4711710978
|
|||
|
2 ^3Ag -108.4162666350
|
|||
|
3 ^3Ag -108.2926263055
|
|||
|
1 ^1B3u -108.7709682581
|
|||
|
2 ^1B3u -108.5592435683
|
|||
|
3 ^1B3u -108.5586412056
|
|||
|
1 ^3B3u -108.8502042802
|
|||
|
2 ^3B3u -108.6455645710
|
|||
|
3 ^3B3u -108.5798435161
|
|||
|
1 ^1B2u -108.7709682558
|
|||
|
2 ^1B2u -108.5586409093
|
|||
|
3 ^1B2u -108.5029390454
|
|||
|
1 ^3B2u -108.8502042833
|
|||
|
2 ^3B2u -108.6455645710
|
|||
|
3 ^3B2u -108.5798435165
|
|||
|
1 ^1B1g -108.6027207732
|
|||
|
2 ^1B1g -108.5406494936
|
|||
|
3 ^1B1g -108.5217934278
|
|||
|
1 ^3B1g -108.6719388781
|
|||
|
2 ^3B1g -108.6129953197
|
|||
|
3 ^3B1g -108.5674200680
|
|||
|
1 ^1B1u -108.9272121438
|
|||
|
2 ^1B1u -108.7132009363
|
|||
|
3 ^1B1u -108.4805314420
|
|||
|
1 ^3B1u -109.0464358016
|
|||
|
2 ^3B1u -108.9918936760
|
|||
|
3 ^3B1u -108.5805265165
|
|||
|
1 ^1B2g -108.9525921396
|
|||
|
2 ^1B2g -108.5014100402
|
|||
|
3 ^1B2g -108.4319176750
|
|||
|
1 ^3B2g -109.0020857014
|
|||
|
2 ^3B2g -108.5490515590
|
|||
|
3 ^3B2g -108.4718726509
|
|||
|
1 ^1B3g -108.9525921396
|
|||
|
2 ^1B3g -108.5014100402
|
|||
|
3 ^1B3g -108.4319176750
|
|||
|
1 ^3B3g -109.0020857014
|
|||
|
2 ^3B3g -108.5490515590
|
|||
|
3 ^3B3g -108.4718726509
|
|||
|
1 ^1Au -108.9453605229
|
|||
|
2 ^1Au -108.9272119338
|
|||
|
3 ^1Au -108.2672427852
|
|||
|
1 ^3Au -108.9918931262
|
|||
|
2 ^3Au -108.9570739797
|
|||
|
3 ^3Au -108.4492054022
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
Total RSTAR energy: -109.2506384297
|
|||
|
Total CC3 energy: -109.2682778094
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5135176 | 13.97352 | 112704.086 | 0.48 |
|
|||
|
| ^1Ag | 2 | 0.5889351 | 16.02574 | 129256.303 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.6151717 | 16.73967 | 135014.588 | 0.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6962178 | 18.94505 | 152802.151 | 4.82 |
|
|||
|
| ^3Ag | 2 | 0.8259747 | 22.47592 | 181280.497 | 93.14 |
|
|||
|
| ^3Ag | 3 | 0.9477391 | 25.78929 | 208004.688 | 92.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4603664 | 12.52721 | 101038.739 | 60.09 |
|
|||
|
| ^1B3u | 2 | 0.6078441 | 16.54028 | 133406.348 | 0.05 |
|
|||
|
| ^1B3u | 3 | 0.6123518 | 16.66294 | 134395.686 | 30.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3973171 | 10.81155 | 87201.032 | 95.77 |
|
|||
|
| ^3B3u | 2 | 0.5213769 | 14.18739 | 114429.005 | 1.81 |
|
|||
|
| ^3B3u | 3 | 0.5745907 | 15.63541 | 126108.090 | 13.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4603664 | 12.52721 | 101038.740 | 60.09 |
|
|||
|
| ^1B2u | 2 | 0.6078439 | 16.54027 | 133406.314 | 0.05 |
|
|||
|
| ^1B2u | 3 | 0.6123448 | 16.66275 | 134394.139 | 30.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3973171 | 10.81155 | 87201.032 | 95.77 |
|
|||
|
| ^3B2u | 2 | 0.5213769 | 14.18739 | 114429.005 | 1.81 |
|
|||
|
| ^3B2u | 3 | 0.5745907 | 15.63541 | 126108.090 | 13.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5889354 | 16.02575 | 129256.380 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.6151704 | 16.73964 | 135014.296 | 0.15 |
|
|||
|
| ^1B1g | 3 | 0.6579517 | 17.90378 | 144403.710 | 0.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5165307 | 14.05552 | 113365.387 | 0.17 |
|
|||
|
| ^3B1g | 2 | 0.5665071 | 15.41544 | 124333.927 | 0.42 |
|
|||
|
| ^3B1g | 3 | 0.5919018 | 16.10647 | 129907.418 | 0.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3148935 | 8.56869 | 69111.137 | 96.37 |
|
|||
|
| ^1B1u | 2 | 0.4959327 | 13.49501 | 108844.636 | 96.89 |
|
|||
|
| ^1B1u | 3 | 0.7572688 | 20.60633 | 166201.300 | 90.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2045221 | 5.56533 | 44887.407 | 99.48 |
|
|||
|
| ^3B1u | 2 | 0.2555067 | 6.95269 | 56077.243 | 99.45 |
|
|||
|
| ^3B1u | 3 | 0.6606510 | 17.97723 | 144996.138 | 94.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2950366 | 8.02836 | 64753.057 | 92.98 |
|
|||
|
| ^1B2g | 2 | 0.7244020 | 19.71198 | 158987.852 | 64.72 |
|
|||
|
| ^1B2g | 3 | 0.7613978 | 20.71869 | 167107.509 | 54.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2462472 | 6.70073 | 54045.003 | 98.57 |
|
|||
|
| ^3B2g | 2 | 0.6857287 | 18.65963 | 150500.056 | 89.11 |
|
|||
|
| ^3B2g | 3 | 0.6985133 | 19.00751 | 153305.948 | 60.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2950366 | 8.02836 | 64753.057 | 92.98 |
|
|||
|
| ^1B3g | 2 | 0.7244020 | 19.71198 | 158987.852 | 64.72 |
|
|||
|
| ^1B3g | 3 | 0.7613978 | 20.71869 | 167107.509 | 54.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2462472 | 6.70073 | 54045.003 | 98.57 |
|
|||
|
| ^3B3g | 2 | 0.6857287 | 18.65963 | 150500.056 | 89.11 |
|
|||
|
| ^3B3g | 3 | 0.6985133 | 19.00751 | 153305.948 | 60.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2985056 | 8.12275 | 65514.414 | 97.92 |
|
|||
|
| ^1Au | 2 | 0.3148941 | 8.56870 | 69111.269 | 96.37 |
|
|||
|
| ^1Au | 3 | 0.8728842 | 23.75239 | 191575.934 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2555058 | 6.95267 | 56077.036 | 99.45 |
|
|||
|
| ^3Au | 2 | 0.2860144 | 7.78285 | 62772.914 | 98.96 |
|
|||
|
| ^3Au | 3 | 0.7157737 | 19.47719 | 157094.161 | 1.10 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.7547602041
|
|||
|
2 ^1Ag -108.6793427538
|
|||
|
3 ^1Ag -108.6531060758
|
|||
|
1 ^3Ag -108.5720599734
|
|||
|
2 ^3Ag -108.4423030836
|
|||
|
3 ^3Ag -108.3205387065
|
|||
|
1 ^1B3u -108.8079114382
|
|||
|
2 ^1B3u -108.6604337569
|
|||
|
3 ^1B3u -108.6559260012
|
|||
|
1 ^3B3u -108.8709606674
|
|||
|
2 ^3B3u -108.7469008955
|
|||
|
3 ^3B3u -108.6936870687
|
|||
|
1 ^1B2u -108.8079114330
|
|||
|
2 ^1B2u -108.6604339116
|
|||
|
3 ^1B2u -108.6559330483
|
|||
|
1 ^3B2u -108.8709606674
|
|||
|
2 ^3B2u -108.7469008954
|
|||
|
3 ^3B2u -108.6936870687
|
|||
|
1 ^1B1g -108.6793424013
|
|||
|
2 ^1B1g -108.6531074067
|
|||
|
3 ^1B1g -108.6103260908
|
|||
|
1 ^3B1g -108.7517470947
|
|||
|
2 ^3B1g -108.7017707483
|
|||
|
3 ^3B1g -108.6763760551
|
|||
|
1 ^1B1u -108.9533842963
|
|||
|
2 ^1B1u -108.7723451508
|
|||
|
3 ^1B1u -108.5110089599
|
|||
|
1 ^3B1u -109.0637557303
|
|||
|
2 ^3B1u -109.0127710860
|
|||
|
3 ^3B1u -108.6076267886
|
|||
|
1 ^1B2g -108.9732411700
|
|||
|
2 ^1B2g -108.5438758478
|
|||
|
3 ^1B2g -108.5068799683
|
|||
|
1 ^3B2g -109.0220306526
|
|||
|
2 ^3B2g -108.5825490903
|
|||
|
3 ^3B2g -108.5697645068
|
|||
|
1 ^1B3g -108.9732411700
|
|||
|
2 ^1B3g -108.5438758478
|
|||
|
3 ^1B3g -108.5068799683
|
|||
|
1 ^3B3g -109.0220306526
|
|||
|
2 ^3B3g -108.5825490903
|
|||
|
3 ^3B3g -108.5697645068
|
|||
|
1 ^1Au -108.9697721711
|
|||
|
2 ^1Au -108.9533836972
|
|||
|
3 ^1Au -108.3953936188
|
|||
|
1 ^3Au -109.0127720293
|
|||
|
2 ^3Au -108.9822633639
|
|||
|
3 ^3Au -108.5525041402
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1781.100 360.487
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:32:02 2019
|
|||
|
Host name : nazare014.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 29 minutes 41 seconds
|
|||
|
Total wall time used in DALTON: 6 minutes 1 second
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:32:02 2019
|
|||
|
Host name : nazare014.cluster
|