16525 lines
691 KiB
Plaintext
16525 lines
691 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 09:10:02 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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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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.FREEZE
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2 0
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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 2.400
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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 1.20000000 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
|
|||
|
--------------------
|
|||
|
|
|||
|
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 1.2000000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
|
|||
|
|
|||
|
|
|||
|
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: 1.270025 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 1.270025
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 11.293229 0.000000 1.000000 0.000000
|
|||
|
IC 11.293229 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 44750.62 MHz ( 1.492720 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 20.416666666667 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: 0.02 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
|
|||
|
-15.682495 -1.298979 -0.508019
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.619055
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.619055
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.681787 -0.832970 -0.273349
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.398345
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.398345
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:10:03 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 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
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-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 -108.658105690 2.16D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.014669
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -108.861885995 2.94D-01 -2.04D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006953
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -108.867331118 6.88D-02 -5.45D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.010099
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -108.867713369 1.34D-02 -3.82D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.009532
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -108.867729312 1.64D-03 -1.59D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.009613
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -108.867729548 1.37D-04 -2.36D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.009600
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -108.867729550 1.78D-05 -1.57D-09 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.009601
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -108.867729550 1.65D-06 -3.47D-11 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.009601
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -108.867729550 1.80D-07 -2.27D-13 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -108.867729549823 1.80D-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 -15.73769115 -1.35289335 -0.60818950 0.84517797 0.89089356
|
|||
|
1.81699989 2.57132351 3.79760080
|
|||
|
|
|||
|
2 B3u -0.54498093 0.90839370 1.74744968
|
|||
|
|
|||
|
3 B2u -0.54498093 0.90839370 1.74744968
|
|||
|
|
|||
|
4 B1g 1.81699989
|
|||
|
|
|||
|
5 B1u -15.73617295 -0.82703667 0.49965581 0.92061389 1.42215172
|
|||
|
2.19421995 3.07245706 4.09264631
|
|||
|
|
|||
|
6 B2g 0.09362323 1.02054346 2.80038066
|
|||
|
|
|||
|
7 B3g 0.09362323 1.02054346 2.80038066
|
|||
|
|
|||
|
8 Au 2.19421995
|
|||
|
|
|||
|
E(LUMO) : 0.09362323 au (symmetry 6)
|
|||
|
- E(HOMO) : -0.54498093 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.63860417 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.025 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -108.867729549823
|
|||
|
@ Nuclear repulsion: 20.416666666667
|
|||
|
@ Electronic energy: -129.284396216490
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000180079
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:10:03 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7071 0.0003 -0.0100 -0.4195 -0.0820 -0.0000 0.2185
|
|||
|
2 N :s 0.0016 0.6645 0.2046 -1.7247 -0.4513 -0.0000 0.7269
|
|||
|
3 N :s 0.0008 -0.1519 0.1835 2.0640 0.7833 0.0000 -0.8139
|
|||
|
4 N :pz -0.0018 -0.2583 0.6742 0.1027 -0.8405 0.0000 -0.5807
|
|||
|
5 N :pz 0.0013 0.0771 -0.0787 -0.3261 1.2058 -0.0000 0.6924
|
|||
|
6 N :dxx -0.0006 -0.0047 0.0023 -0.0879 -0.0537 -0.3379 0.2973
|
|||
|
7 N :dyy -0.0006 -0.0047 0.0023 -0.0879 -0.0537 0.3379 0.2973
|
|||
|
8 N :dzz -0.0005 0.0174 -0.0196 -0.1624 0.0159 0.0000 -0.3282
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.2302
|
|||
|
2 N :s 2.2569
|
|||
|
3 N :s -0.3874
|
|||
|
4 N :pz -0.1152
|
|||
|
5 N :pz 0.0251
|
|||
|
6 N :dxx -0.5358
|
|||
|
7 N :dyy -0.5358
|
|||
|
8 N :dzz -0.5199
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6139 -1.0166 0.2884
|
|||
|
2 N :px 0.0070 1.0953 -0.1511
|
|||
|
3 N :dxz -0.0422 0.0867 0.6087
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6139 -1.0166 0.2884
|
|||
|
2 N :py 0.0070 1.0953 -0.1511
|
|||
|
3 N :dyz -0.0422 0.0867 0.6087
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.6757
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7073 0.0076 0.0192 -0.0974 0.6532 -0.0000 -0.1399
|
|||
|
2 N :s 0.0012 0.7012 -0.3912 -0.2825 2.5769 -0.0000 -0.3393
|
|||
|
3 N :s -0.0007 0.0329 -1.8495 -0.0207 -6.3515 0.0000 2.9180
|
|||
|
4 N :pz -0.0020 0.2675 0.3957 -1.0560 -0.3236 0.0000 -0.9483
|
|||
|
5 N :pz 0.0017 -0.0381 1.5729 1.3794 2.4448 -0.0000 -1.1546
|
|||
|
6 N :dxx -0.0005 0.0012 -0.0028 -0.0065 0.1349 -0.3717 -0.3049
|
|||
|
7 N :dyy -0.0005 0.0012 -0.0028 -0.0065 0.1349 0.3717 -0.3049
|
|||
|
8 N :dzz 0.0001 -0.0090 -0.0127 -0.1629 0.0851 -0.0000 0.7167
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.0148
|
|||
|
2 N :s 1.5177
|
|||
|
3 N :s 1.9340
|
|||
|
4 N :pz 0.4173
|
|||
|
5 N :pz -1.0003
|
|||
|
6 N :dxx -0.6180
|
|||
|
7 N :dyy -0.6180
|
|||
|
8 N :dzz -0.7007
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6530 -1.0611 -0.0904
|
|||
|
2 N :px 0.2597 1.5514 -0.3296
|
|||
|
3 N :dxz 0.0125 -0.0184 0.9471
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6530 -1.0611 -0.0904
|
|||
|
2 N :py 0.2597 1.5514 -0.3296
|
|||
|
3 N :dyz 0.0125 -0.0184 0.9471
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.7433
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:10:03 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7377
|
|||
|
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7362
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -109.2377581743812129
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -109.2372457563442794
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -109.2474593007536896
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -109.2492734068728737
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -109.2492811838234417
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -109.2492907142898417
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -109.2492917394118876
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -109.2492917353828545
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -109.249291735383
|
|||
|
Final 2-norm of the CC vector function: 9.30836691D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
|
|||
|
Total MP2 energy: -109.2377581744
|
|||
|
|
|||
|
Total CC2 energy: -109.2492917354
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.531
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.962
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.573
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8549518812 23.2644241198
|
|||
|
2 1.0135117373 27.5790572861
|
|||
|
3 1.0311676377 28.0594987732
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.394339854204546
|
|||
|
@@ 1 2 -108.235779998043270
|
|||
|
@@ 1 3 -108.218124097725109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2644 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4631 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2732
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.939832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | 0.064636 |
|
|||
|
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.062849 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.146598 |
|
|||
|
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.062849 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.146601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191273
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5889 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.499713 |
|
|||
|
| 1 1 | 2 2 | 7 | | 0.565771 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.383919 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.383908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.107949 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.184560 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.107934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187178
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9309 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8345
|
|||
|
|
|||
|
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 | 11 | | 0.665337 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.665283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.177932 |
|
|||
|
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | -0.112595 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.177906 |
|
|||
|
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.112585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066541
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.573
|
|||
|
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 0.8040648631 21.8797179200
|
|||
|
2 0.9506382737 25.8681833106
|
|||
|
3 1.0128705062 27.5616084999
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.445226872266758
|
|||
|
@@ 1 2 -108.298653461675215
|
|||
|
@@ 1 3 -108.236421229155653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5481 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8010 % / 1.6510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.959571 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.050549 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.065483 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.050549 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.065483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1196 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9774 % / 0.9030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2236
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.644948 |
|
|||
|
| 1 1 | 2 2 | 7 | | 0.494503 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.368661 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.368661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 506 | -0.028253 |
|
|||
|
| 7 5 3 1 | 1 2 1 2 | 16 8 | (+) 548 | -0.028253 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.059647 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035492 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198111
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027426
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4032 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7258 % / 0.8710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1245
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.416824 |
|
|||
|
| 1 1 | 2 2 | 7 | | 0.347224 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.574909 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.574909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 506 | -0.034592 |
|
|||
|
| 7 5 3 1 | 1 2 1 2 | 16 8 | (-) 548 | -0.034592 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.108568 |
|
|||
|
| 7 6 3 2 | 2 1 1 1 | 17 13 | (+) 569 | 0.034530 |
|
|||
|
| 7 6 3 2 | 1 2 1 1 | 16 14 | (+) 554 | 0.034530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197386
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032229
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.446
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.743
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4985865871 13.5672311826
|
|||
|
2 1.0074966925 27.4153795906
|
|||
|
3 1.0575088662 28.7762800631
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.750705148315916
|
|||
|
@@ 2 2 -108.241795042855998
|
|||
|
@@ 2 3 -108.191782869201091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4510 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.938406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065310 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194161 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.156772 |
|
|||
|
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.089301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189157
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8923 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.944789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.087739 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.127140 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.111527 |
|
|||
|
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.103694 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.092662 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.091714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190675
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7346 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4428
|
|||
|
|
|||
|
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 | 5 | | 0.968519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.045325 |
|
|||
|
| 2 5 1 5 | 1 3 2 1 | 3 17 | 211 | -0.036567 |
|
|||
|
| 4 1 1 3 | 1 1 2 1 | 2 6 | 297 | -0.037905 |
|
|||
|
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.056564 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.052661 |
|
|||
|
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.052027 |
|
|||
|
| 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.044566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036141
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4028780330 10.9628689449
|
|||
|
2 0.9835180540 26.7628876451
|
|||
|
3 1.0183568759 27.7109002131
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.846413702413500
|
|||
|
@@ 2 2 -108.265773681374426
|
|||
|
@@ 2 3 -108.230934859478793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5509 % / 1.5950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.981701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.031249 |
|
|||
|
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030607 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052842 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.052627 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.069827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197842
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0401 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8850 % / 2.0750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7258
|
|||
|
|
|||
|
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 | 5 | | 0.439993 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.867181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.037558 |
|
|||
|
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.035058 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.071652 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.055876 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.059485 |
|
|||
|
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.041043 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.041430 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197018
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7109 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7339 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3349 % / 0.9313 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8307
|
|||
|
|
|||
|
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 | 5 | | -0.895111 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.413783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036439 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.026110 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.026979 |
|
|||
|
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.026479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198730
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022504
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.446
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.743
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4985860191 13.5672157284
|
|||
|
2 1.0074970120 27.4153882852
|
|||
|
3 1.0575085015 28.7762701393
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.750705716248419
|
|||
|
@@ 3 2 -108.241794723334152
|
|||
|
@@ 3 3 -108.191783233894981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4510 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.938406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.089302 |
|
|||
|
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065309 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.156775 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.194161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189157
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8922 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.944788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.103693 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.111527 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.127141 |
|
|||
|
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.087737 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | -0.091717 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.092663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190675
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7346 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4428
|
|||
|
|
|||
|
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 | 6 | | 0.968521 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.045321 |
|
|||
|
| 4 5 2 5 | 1 3 1 1 | 5 17 | 213 | -0.036570 |
|
|||
|
| 8 1 5 2 | 1 5 1 1 | 7 9 | 323 | -0.037908 |
|
|||
|
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.052649 |
|
|||
|
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.056551 |
|
|||
|
| 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.044566 |
|
|||
|
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.052027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036141
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.743
|
|||
|
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 0.4028781413 10.9628718918
|
|||
|
2 0.9835184091 26.7628973071
|
|||
|
3 1.0183581137 27.7109338957
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.846413594114594
|
|||
|
@@ 3 2 -108.265773326302011
|
|||
|
@@ 3 3 -108.230933621664619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5509 % / 1.5950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.981701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030606 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.069828 |
|
|||
|
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.031249 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052842 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.052627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197842
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0401 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8850 % / 2.0750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7258
|
|||
|
|
|||
|
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 | 6 | | -0.439982 |
|
|||
|
| 3 1 | 1 2 | 3 | | -0.867187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.037558 |
|
|||
|
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.041043 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.059483 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.071653 |
|
|||
|
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.035058 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.040347 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.041431 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.055878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197018
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7109 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7340 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3348 % / 0.9312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8310
|
|||
|
|
|||
|
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 | 6 | | 0.895124 |
|
|||
|
| 3 1 | 1 2 | 3 | | -0.413759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.026478 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.026985 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.036436 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.026101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198730
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022504
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.600
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.669
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.603
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0311672424 28.0594880175
|
|||
|
2 1.0369232802 28.2161177748
|
|||
|
3 1.2772083899 34.7546082135
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.218124492989773
|
|||
|
@@ 4 2 -108.212368455144130
|
|||
|
@@ 4 3 -107.972083345492365
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.4899 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.5101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2488
|
|||
|
|
|||
|
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 | 5 | | 0.644636 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.644637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.159861 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.184931 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.184930 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.159861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.9815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.0185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3788
|
|||
|
|
|||
|
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 | 5 | | -0.650533 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.650532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.164445 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.164445 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.164445 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.164445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184371
|
|||
|
|
|||
|
Printed all double excitations greater than 0.077507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.7546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.728517 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.683632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9990
|
|||
|
|
|||
|
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: 1489
|
|||
|
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 1.0194842162 27.7415767018
|
|||
|
2 1.0363750706 28.2012002320
|
|||
|
3 1.2772086883 34.7546163335
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.229807519227805
|
|||
|
@@ 4 2 -108.212916664772919
|
|||
|
@@ 4 3 -107.972083047086286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7416 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4196 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2886 % / 3.2917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1894
|
|||
|
|
|||
|
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 | 5 | | 0.693138 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.693157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.068340 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.081054 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.081052 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.068338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196387
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3056 % / 4.3040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5490
|
|||
|
|
|||
|
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 | 5 | | -0.689194 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.689234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.073299 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.100567 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.100562 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.073292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.7546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0021 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9979 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0046
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 2 | 1 1 | 3 | | -0.003573 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.002789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.777031 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.628032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9991
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000913
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199998
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3214022152 8.7457991626
|
|||
|
2 0.5013975171 13.6437204794
|
|||
|
3 0.7348106863 19.9952159071
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.927889520223118
|
|||
|
@@ 5 2 -108.747894218296196
|
|||
|
@@ 5 3 -108.514481049060294
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9118 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8475
|
|||
|
|
|||
|
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 | 13 | | 0.696381 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.696381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.035148 |
|
|||
|
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.029896 |
|
|||
|
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.029896 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.035148 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.032096 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.036764 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.032096 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.036764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197901
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5499 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3099
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.379978 |
|
|||
|
| 5 1 | 2 2 | 8 | | 0.207507 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.621886 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.621886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.039904 |
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.032483 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.039904 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.032483 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037341 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037341 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197535
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.908550 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.215316 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.215316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.046314 |
|
|||
|
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069957 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.100377 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.100377 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194760
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045482
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2088221070 5.6823385862
|
|||
|
2 0.2548870730 6.9358300727
|
|||
|
3 0.6263579213 17.0440660494
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.040469628342777
|
|||
|
@@ 5 2 -108.994404662413160
|
|||
|
@@ 5 3 -108.622933814085286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1535 % / 0.2961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.8797
|
|||
|
|
|||
|
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 | 13 | | 0.697972 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.005483 |
|
|||
|
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003373 |
|
|||
|
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003373 |
|
|||
|
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005483 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007850 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005127 |
|
|||
|
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007850 |
|
|||
|
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003200 |
|
|||
|
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003457 |
|
|||
|
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003200 |
|
|||
|
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005127 |
|
|||
|
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003457 |
|
|||
|
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.002730 |
|
|||
|
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.005108 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | -0.002742 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003839 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005713 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006730 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.002869 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013199 |
|
|||
|
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.005059 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011605 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002808 |
|
|||
|
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002731 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004384 |
|
|||
|
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002865 |
|
|||
|
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003248 |
|
|||
|
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.002730 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.002869 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009981 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.011605 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010059 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.005108 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013199 |
|
|||
|
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005059 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002742 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003839 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005713 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006730 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011573 |
|
|||
|
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002731 |
|
|||
|
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002808 |
|
|||
|
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.002878 |
|
|||
|
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003969 |
|
|||
|
| 5 5 1 5 | 4 3 1 1 | 4 17 | (-) 372 | 0.002951 |
|
|||
|
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003969 |
|
|||
|
| 5 5 1 5 | 6 3 1 1 | 6 17 | (-) 374 | 0.002951 |
|
|||
|
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003782 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004384 |
|
|||
|
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002865 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003248 |
|
|||
|
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003782 |
|
|||
|
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003633 |
|
|||
|
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005490 |
|
|||
|
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003359 |
|
|||
|
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004495 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004495 |
|
|||
|
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009265 |
|
|||
|
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003828 |
|
|||
|
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009265 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003973 |
|
|||
|
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003450 |
|
|||
|
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003124 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003066 |
|
|||
|
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003289 |
|
|||
|
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.002720 |
|
|||
|
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006516 |
|
|||
|
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005502 |
|
|||
|
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003041 |
|
|||
|
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.005728 |
|
|||
|
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009493 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003990 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009262 |
|
|||
|
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.002923 |
|
|||
|
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009493 |
|
|||
|
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003041 |
|
|||
|
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008183 |
|
|||
|
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003445 |
|
|||
|
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003633 |
|
|||
|
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005490 |
|
|||
|
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009265 |
|
|||
|
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004495 |
|
|||
|
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003359 |
|
|||
|
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009265 |
|
|||
|
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003828 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003973 |
|
|||
|
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003450 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004495 |
|
|||
|
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003124 |
|
|||
|
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003066 |
|
|||
|
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003289 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.002720 |
|
|||
|
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005728 |
|
|||
|
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006516 |
|
|||
|
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005502 |
|
|||
|
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009493 |
|
|||
|
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003041 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003990 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.009262 |
|
|||
|
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009493 |
|
|||
|
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003041 |
|
|||
|
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008183 |
|
|||
|
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.002923 |
|
|||
|
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003445 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009981 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010059 |
|
|||
|
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.002878 |
|
|||
|
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199550
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1173 % / 0.3576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.4761
|
|||
|
|
|||
|
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 | 13 | | -0.699929 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.699929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.005159 |
|
|||
|
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003558 |
|
|||
|
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003558 |
|
|||
|
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005159 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.007907 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005299 |
|
|||
|
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007907 |
|
|||
|
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003124 |
|
|||
|
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | 0.003830 |
|
|||
|
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003124 |
|
|||
|
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005299 |
|
|||
|
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003830 |
|
|||
|
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011732 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003150 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002780 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003894 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005805 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006904 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013432 |
|
|||
|
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.005178 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011027 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002890 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013613 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004138 |
|
|||
|
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003010 |
|
|||
|
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003337 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.011435 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011027 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.006042 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011732 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013432 |
|
|||
|
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005178 |
|
|||
|
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.003723 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003150 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002780 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003894 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005805 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006904 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013613 |
|
|||
|
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002920 |
|
|||
|
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002890 |
|
|||
|
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.003723 |
|
|||
|
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003832 |
|
|||
|
| 5 5 1 5 | 4 3 1 1 | 4 17 | (-) 372 | -0.002947 |
|
|||
|
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003832 |
|
|||
|
| 5 5 1 5 | 6 3 1 1 | 6 17 | (-) 374 | 0.002947 |
|
|||
|
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003716 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004138 |
|
|||
|
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003010 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003337 |
|
|||
|
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003716 |
|
|||
|
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003668 |
|
|||
|
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005508 |
|
|||
|
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | -0.003578 |
|
|||
|
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.004230 |
|
|||
|
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009273 |
|
|||
|
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003977 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004192 |
|
|||
|
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003602 |
|
|||
|
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002992 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | -0.003269 |
|
|||
|
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | 0.003171 |
|
|||
|
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.006486 |
|
|||
|
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005633 |
|
|||
|
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.002908 |
|
|||
|
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | -0.005933 |
|
|||
|
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003930 |
|
|||
|
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009210 |
|
|||
|
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005638 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004201 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010368 |
|
|||
|
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.003001 |
|
|||
|
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003121 |
|
|||
|
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004017 |
|
|||
|
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003413 |
|
|||
|
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.003114 |
|
|||
|
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003668 |
|
|||
|
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005508 |
|
|||
|
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004230 |
|
|||
|
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003578 |
|
|||
|
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009273 |
|
|||
|
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003977 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004192 |
|
|||
|
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003602 |
|
|||
|
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002992 |
|
|||
|
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003269 |
|
|||
|
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003171 |
|
|||
|
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005933 |
|
|||
|
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005638 |
|
|||
|
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006486 |
|
|||
|
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005633 |
|
|||
|
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009210 |
|
|||
|
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003121 |
|
|||
|
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004017 |
|
|||
|
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.003114 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004201 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010368 |
|
|||
|
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002908 |
|
|||
|
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003930 |
|
|||
|
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.003001 |
|
|||
|
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003413 |
|
|||
|
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004780 |
|
|||
|
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004741 |
|
|||
|
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004720 |
|
|||
|
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004898 |
|
|||
|
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004780 |
|
|||
|
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004741 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.011435 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002920 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006042 |
|
|||
|
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004720 |
|
|||
|
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199525
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0441 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5982 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4562 % / 0.9456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.968464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.047092 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.047092 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036724 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198593
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023680
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2827033382 7.6927491537
|
|||
|
2 0.7193542867 19.5746258789
|
|||
|
3 0.9267980178 25.2194569471
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.966588397164983
|
|||
|
@@ 6 2 -108.529937448667653
|
|||
|
@@ 6 3 -108.322493717591684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0352 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3751
|
|||
|
|
|||
|
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 | | 0.968693 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057573 |
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054883 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.124651 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.102118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194972
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7117 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5346
|
|||
|
|
|||
|
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 | 7 | | 0.963679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031000 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.044812 |
|
|||
|
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.034696 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.032935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197698
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.7319 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.2681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.906577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.252698 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.160733 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072851
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2384005131 6.4872079569
|
|||
|
2 0.6642357047 18.0747729655
|
|||
|
3 0.8976302414 24.4257613775
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.010891222317198
|
|||
|
@@ 6 2 -108.585056030721589
|
|||
|
@@ 6 3 -108.351661493973367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7123 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4018 % / 0.8858 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7555
|
|||
|
|
|||
|
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 | | 0.986580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023385 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.038392 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049980 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.038332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198708
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4401 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1243 % / 0.4356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3266
|
|||
|
|
|||
|
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 | 7 | | 0.949202 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.221783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018590 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2748 % / 1.6674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.953914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.074549 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.046320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198048
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027873
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2827033382 7.6927491537
|
|||
|
2 0.7193542867 19.5746258789
|
|||
|
3 0.9267980178 25.2194569471
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.966588397164983
|
|||
|
@@ 7 2 -108.529937448667653
|
|||
|
@@ 7 3 -108.322493717591684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0352 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3751
|
|||
|
|
|||
|
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 | | 0.968693 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057573 |
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054883 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.102118 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.124651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194972
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7117 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5346
|
|||
|
|
|||
|
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 | 8 | | 0.963679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031000 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.044812 |
|
|||
|
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.034696 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.032935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197698
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.7319 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.2681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.906577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.160733 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.252698 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072851
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2384005131 6.4872079569
|
|||
|
2 0.6642357047 18.0747729655
|
|||
|
3 0.8976302414 24.4257613775
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.010891222317198
|
|||
|
@@ 7 2 -108.585056030721589
|
|||
|
@@ 7 3 -108.351661493973367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7123 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4018 % / 0.8858 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7555
|
|||
|
|
|||
|
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 | | 0.986580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023385 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.038332 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049980 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.038392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198708
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4401 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1243 % / 0.4356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3266
|
|||
|
|
|||
|
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 | 8 | | 0.949202 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.221783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018590 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2748 % / 1.6674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.953914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.074549 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.046320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198048
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027873
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2968718166 8.0782930626
|
|||
|
2 0.3214018393 8.7457889341
|
|||
|
3 1.1750967585 31.9760093798
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.952419918783775
|
|||
|
@@ 8 2 -108.927889896115843
|
|||
|
@@ 8 3 -108.074194976868085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3601 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.6399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7445
|
|||
|
|
|||
|
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 | 6 | | -0.697205 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.697208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010300 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010300 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007128 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007128 |
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006151 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007805 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006150 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007805 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015797 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010726 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015796 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010727 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009544 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025547 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.016986 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.024005 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020296 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.009870 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014910 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014474 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.005494 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.005494 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014910 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009543 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.007716 |
|
|||
|
| 6 2 2 3 | 3 2 1 1 | 15 6 | 130 | 0.005985 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.024002 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020296 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025549 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.007716 |
|
|||
|
| 7 2 3 3 | 2 2 1 1 | 17 6 | 132 | -0.005985 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.016986 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.009871 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014474 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007465 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007465 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005275 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007517 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011399 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019438 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005347 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009141 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019437 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008799 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009142 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.006180 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006243 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006224 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011280 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011280 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.019551 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.019551 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006242 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007012 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006224 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005275 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007517 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011399 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005347 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009142 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009141 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019438 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019438 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008797 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.006180 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006242 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006224 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011280 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011280 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.019550 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006242 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006224 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.019550 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007011 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006432 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016738 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.009871 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014031 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008493 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006081 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006787 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009544 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.009742 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.007891 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016302 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006432 |
|
|||
|
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005541 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006089 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009543 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.009870 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006432 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.007890 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.009742 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006433 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014031 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006081 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006786 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005540 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016738 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016302 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006088 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198353
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9118 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8475
|
|||
|
|
|||
|
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 | 6 | | 0.696367 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.696396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.032097 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.036764 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.032101 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.036759 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197901
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9760 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9431 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6291
|
|||
|
|
|||
|
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 | 7 | | 0.678277 |
|
|||
|
| 7 2 | 2 1 | 4 | | 0.678241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.084084 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.099309 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.099306 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.084087 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.062784 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.062788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192814
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053130
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2548868296 6.9358234491
|
|||
|
2 0.2927363661 7.9657617289
|
|||
|
3 1.1643936457 31.6847628659
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.994404905828176
|
|||
|
@@ 8 2 -108.956555369330701
|
|||
|
@@ 8 3 -108.084898089640248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1173 % / 0.3576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.4763
|
|||
|
|
|||
|
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 | 6 | | 0.699925 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.699933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005159 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005159 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003558 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003557 |
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003125 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003830 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003124 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003830 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007907 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005299 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007907 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005299 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.011257 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007766 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.013203 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009145 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.005462 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.007324 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.002921 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.005461 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003832 |
|
|||
|
| 6 2 2 3 | 3 2 1 1 | 15 6 | (-) 130 | 0.002947 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.011433 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.013202 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006042 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009143 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.011257 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003831 |
|
|||
|
| 7 2 3 3 | 2 2 1 1 | 17 6 | (-) 132 | 0.002947 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007766 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.007325 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003716 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003716 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003668 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005508 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009274 |
|
|||
|
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003578 |
|
|||
|
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003977 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004192 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003601 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004231 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002992 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | (+) 240 | 0.003269 |
|
|||
|
| 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.003171 |
|
|||
|
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.006486 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.005633 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003121 |
|
|||
|
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004018 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003114 |
|
|||
|
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.003002 |
|
|||
|
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.005933 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005638 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004721 |
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004200 |
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.010365 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009210 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002908 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003413 |
|
|||
|
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003930 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003669 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005508 |
|
|||
|
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003578 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004231 |
|
|||
|
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003977 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009274 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004189 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003602 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002992 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | (+) 448 | 0.003269 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.003171 |
|
|||
|
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.005933 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.006485 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.005634 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002908 |
|
|||
|
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003930 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005637 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004201 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.010368 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009210 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003121 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003114 |
|
|||
|
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004018 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004720 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.003001 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003413 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003149 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008261 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004898 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005805 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006904 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.004138 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003010 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003337 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004780 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004742 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003405 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | (+) 612 | -0.002780 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.003894 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006178 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003149 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003039 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004780 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004741 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004898 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.011435 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006042 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003150 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | (+) 672 | -0.002779 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.003894 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003405 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003150 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005805 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006904 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003010 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003337 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008260 |
|
|||
|
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.002921 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006177 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003039 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.004137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199525
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1435 % / 0.5025 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4015
|
|||
|
|
|||
|
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 | 6 | | 0.700659 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.700647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.018273 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.018273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199353
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6848 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2890 % / 1.4400 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5391
|
|||
|
|
|||
|
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 | 7 | | 0.695669 |
|
|||
|
| 7 2 | 2 1 | 4 | | 0.695682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.036536 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.044190 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.044192 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.036535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026298
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.2492917353828545
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -109.1969952872836274
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -109.2144386215641703
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -109.2185187701259252
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -109.2205982772387216
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -109.2209062870530687
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -109.2209494719802478
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -109.2209616790268285
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -109.2209619008528421
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -109.2209616280531037
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -109.2209615465969677
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -109.2209615483650111
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -109.220961548365
|
|||
|
Final 2-norm of the CC vector function: 8.05303025D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
|
|||
|
Total RSTAR energy: -109.2492917354
|
|||
|
|
|||
|
Total CCSD energy: -109.2209615484
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
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 0.5163824728 14.0514818673
|
|||
|
2 0.5845210482 15.9056268218
|
|||
|
3 0.6647035621 18.0875040137
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.704579075542654
|
|||
|
@@ 1 2 -108.636440500147842
|
|||
|
@@ 1 3 -108.556257986277188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6131 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0785
|
|||
|
|
|||
|
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 | 11 | | 0.045971 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.017793 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.045971 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.017793 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.032233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.383466 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.383466 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.782547 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015660
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9056 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 | 13 13 | 511 | 0.283466 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.566925 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283461 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283465 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.566926 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
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 : 18.0875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7143 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.035162 |
|
|||
|
| 2 2 | 2 1 | 12 | | 0.012902 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.035161 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.012903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.681951 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.681946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010690
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199714
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
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 0.7182729292 19.5452006429
|
|||
|
2 0.7951055921 21.6359237553
|
|||
|
3 0.9463335991 25.7510471567
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.502688619206808
|
|||
|
@@ 1 2 -108.425855956222790
|
|||
|
@@ 1 3 -108.274627949236773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.7536 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 83.1173 % / 6.1291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3471
|
|||
|
|
|||
|
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 | 11 | | -0.208304 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.208304 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.108134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.884230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9383
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065585
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2553 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5023 % / 4.2424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.944913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.079407 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.079407 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.094495 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.094495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7510 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8619 % / 4.7871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0868
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.609743 |
|
|||
|
| 1 1 | 2 2 | 7 | | 0.437843 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.387722 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.387722 |
|
|||
|
| 5 5 | 2 1 | 16 | | 0.255830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.082315 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.082315 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.106137 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.106137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194269
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047535
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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 0.4654670962 12.6660039931
|
|||
|
2 0.6443465767 17.5335622637
|
|||
|
3 0.6952219055 18.9179503817
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.755494452116551
|
|||
|
@@ 2 2 -108.576614971638833
|
|||
|
@@ 2 3 -108.525739642867705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.2489 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.7511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.830962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.410602 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.175617 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.234079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.4602 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.5398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.457579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.464764 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.269690 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.658983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.092650
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.4683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.053054 |
|
|||
|
| 6 5 | 1 1 | 11 | | -0.172189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.472776 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.214243 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.802769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037247
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196501
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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 0.3934016627 10.7050037931
|
|||
|
2 0.5534199118 15.0593218502
|
|||
|
3 0.6171779764 16.7942670420
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.827559885643879
|
|||
|
@@ 2 2 -108.667541636536072
|
|||
|
@@ 2 3 -108.603783571954878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1802 % / 2.8642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.976509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.036473 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051328 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.106809 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.065826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196932
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 15.5798 % / 82.7256 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1313
|
|||
|
|
|||
|
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 | 7 | | -0.027278 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.101494 |
|
|||
|
| 2 1 | 2 2 | 4 | | -0.034159 |
|
|||
|
| 4 3 | 1 1 | 10 | | 0.027291 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.057522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.598438 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.385319 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.650262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026035
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.3834 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 38.8052 % / 53.8114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.267835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.609818 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.549584 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.453731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054345
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192475
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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 0.4654670973 12.6660040205
|
|||
|
2 0.6443465752 17.5335622233
|
|||
|
3 0.6952219058 18.9179503890
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.755494451109442
|
|||
|
@@ 3 2 -108.576614973121281
|
|||
|
@@ 3 3 -108.525739642598282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.2489 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.7511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.830962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.175618 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.410602 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.234079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.4602 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.5398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.457579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.464725 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.659021 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.269652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.092650
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.4683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.5317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1896
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.053055 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.172189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.214407 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.472941 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.802604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037247
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196501
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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 0.3934016611 10.7050037484
|
|||
|
2 0.5534199064 15.0593217029
|
|||
|
3 0.6171779870 16.7942673303
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.827559887287734
|
|||
|
@@ 3 2 -108.667541641950962
|
|||
|
@@ 3 3 -108.603783561360729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1802 % / 2.8642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.976509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.106810 |
|
|||
|
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.036473 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051327 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.065825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196932
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 15.5798 % / 82.7256 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1313
|
|||
|
|
|||
|
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 | 8 | | -0.027288 |
|
|||
|
| 3 1 | 1 2 | 3 | | -0.101494 |
|
|||
|
| 3 1 | 2 2 | 4 | | 0.034159 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.027281 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.057523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.598561 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.385320 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.650140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026035
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.3834 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 38.8052 % / 53.8114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.267836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.549333 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.609817 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.453981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054345
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192475
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
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 0.5845212390 15.9056320127
|
|||
|
2 0.6647031329 18.0874923345
|
|||
|
3 0.6698090024 18.2264301124
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.636440309387822
|
|||
|
@@ 4 2 -108.556258415478581
|
|||
|
@@ 4 3 -108.551152545936489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9056 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 | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493077 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493077 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493077 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
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 : 18.0875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1459 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8541 %
|
|||
|
|
|||
|
||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 | 5 | | -0.025131 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.009221 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.025131 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.009221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.436927 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.538118 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.538118 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.436927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007641
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9804 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0995
|
|||
|
|
|||
|
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 | 5 | | 0.061629 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.022245 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.061629 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.022245 |
|
|||
|
| 4 1 | 1 2 | 2 | | 0.032535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.222276 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.821046 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.307521 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.307521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9604
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199017
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
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 0.5158009371 14.0356574764
|
|||
|
2 0.5749686830 15.6456937410
|
|||
|
3 0.6466900432 17.5973312298
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.705160611222325
|
|||
|
@@ 4 2 -108.645992865394945
|
|||
|
@@ 4 3 -108.574271505181997
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1701 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0496 % / 99.7803 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0413
|
|||
|
|
|||
|
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 | 5 | | 0.028082 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.028082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484220 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497341 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497341 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008248
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6222 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1254 % / 99.2524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0791
|
|||
|
|
|||
|
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 | 5 | | -0.053141 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.016936 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.053142 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.016935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.472739 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.505293 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.505292 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.472740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1151 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5949 % / 99.2899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0340
|
|||
|
|
|||
|
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 | 5 | | -0.021899 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.009805 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.021897 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.009810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.275869 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.932963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006787
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199885
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
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 0.2970933007 8.0843199503
|
|||
|
2 0.5003344880 13.6147939869
|
|||
|
3 0.7458842368 20.2965425435
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.923868247711667
|
|||
|
@@ 5 2 -108.720627060350736
|
|||
|
@@ 5 3 -108.475077311573784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4418 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2062
|
|||
|
|
|||
|
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 | 13 | | 0.690629 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.690629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040211 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.047771 |
|
|||
|
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.038498 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.047771 |
|
|||
|
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.038498 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040211 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.055562 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.052958 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.055562 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.052958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8406 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5364
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.409393 |
|
|||
|
| 5 1 | 2 2 | 8 | | 0.225405 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.605630 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.605630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.038445 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.038445 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.054466 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196815
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1696 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.882573 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.235802 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.235802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.052748 |
|
|||
|
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.067172 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.091343 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.091343 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077816 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.060907 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077816 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.060907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193049
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052270
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
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 0.1737016432 4.7266621500
|
|||
|
2 0.2302740853 6.2660766075
|
|||
|
3 0.6152411755 16.7415640086
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.047259905202893
|
|||
|
@@ 5 2 -108.990687463107960
|
|||
|
@@ 5 3 -108.605720372856510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5036 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1399 % / 0.3565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1584
|
|||
|
|
|||
|
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 | 13 | | 0.697562 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014539 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014539 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4500 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0797 % / 0.4703 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4474
|
|||
|
|
|||
|
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 | 13 | | -0.699448 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.699448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015204 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7416 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9442 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2294 % / 1.8264 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.959084 |
|
|||
|
| 5 1 | 2 2 | 8 | | -0.218950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044776 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044776 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.057949 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.057949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197934
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028676
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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 0.2776837611 7.5561595130
|
|||
|
2 0.6882512694 18.7282697251
|
|||
|
3 0.7770206659 21.1438078781
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.943277787234067
|
|||
|
@@ 6 2 -108.532710278947263
|
|||
|
@@ 6 3 -108.443940882494189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1686 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8314 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0185
|
|||
|
|
|||
|
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 | | 0.963972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054744 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.150023 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.090507 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194081
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048297
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4946
|
|||
|
|
|||
|
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 | 7 | | 0.920985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174265 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090109 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9438
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192282
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.4850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 55.5150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8952
|
|||
|
|
|||
|
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 | 7 | | -0.248031 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.595664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.536368 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.185910 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.427104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133394
|
|||
|
|
|||
|
Printed all double excitations greater than 0.149017
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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 0.2293472554 6.2408562851
|
|||
|
2 0.6364864946 17.3196785490
|
|||
|
3 0.7443984350 20.2561118209
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.991614292930038
|
|||
|
@@ 6 2 -108.584475053766653
|
|||
|
@@ 6 3 -108.476563113333810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2206 % / 1.0140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9442
|
|||
|
|
|||
|
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 | | 0.986203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022479 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034014 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053746 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.027501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198762
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1203 % / 1.1509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8130
|
|||
|
|
|||
|
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 | 7 | | 0.943524 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.233157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.055190 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198725
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.3934 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.3941 % / 59.2124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.540824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.440825 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.296689 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.590881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165658
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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 0.2776837611 7.5561595130
|
|||
|
2 0.6882512694 18.7282697251
|
|||
|
3 0.7770206659 21.1438078781
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.943277787234067
|
|||
|
@@ 7 2 -108.532710278947263
|
|||
|
@@ 7 3 -108.443940882494189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1686 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8314 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0185
|
|||
|
|
|||
|
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 | | 0.963972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054744 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.090507 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.150023 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194081
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048297
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4946
|
|||
|
|
|||
|
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 | 8 | | 0.920985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174265 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063156 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9438
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192282
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.4850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 55.5150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8952
|
|||
|
|
|||
|
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 | 8 | | -0.248031 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.595664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.185910 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.536368 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.427104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133394
|
|||
|
|
|||
|
Printed all double excitations greater than 0.149017
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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 0.2293472554 6.2408562851
|
|||
|
2 0.6364864946 17.3196785490
|
|||
|
3 0.7443984350 20.2561118209
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.991614292930038
|
|||
|
@@ 7 2 -108.584475053766653
|
|||
|
@@ 7 3 -108.476563113333810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2206 % / 1.0140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9442
|
|||
|
|
|||
|
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 | | 0.986203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022479 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.027501 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053746 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034014 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198762
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1203 % / 1.1509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8130
|
|||
|
|
|||
|
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 | 8 | | 0.943524 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.233157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.055190 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.047575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198725
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.3934 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.3941 % / 59.2124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.540824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.296689 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.440825 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.590881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165658
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
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 0.2780928505 7.5672914011
|
|||
|
2 0.2970931485 8.0843158090
|
|||
|
3 0.9643522152 26.2413586402
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.942868697861428
|
|||
|
@@ 8 2 -108.923868399902190
|
|||
|
@@ 8 3 -108.256609333213078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5673 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7575 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6025
|
|||
|
|
|||
|
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 | 6 | | -0.694738 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.694737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010992 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010992 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007333 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007333 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006609 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006609 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015239 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009763 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015239 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009763 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012130 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006717 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027542 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.015632 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.025177 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020323 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014046 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016586 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015505 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016586 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012130 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006717 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.007378 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.025177 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020323 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027542 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.007378 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.015632 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014046 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015505 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.008139 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.008139 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008783 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012643 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021872 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007563 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011877 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021872 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008909 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007340 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011877 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007755 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006885 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006905 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006413 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013588 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013588 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023320 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023321 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006905 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009279 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006413 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006277 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008783 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012643 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007562 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011877 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011877 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021872 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021872 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008909 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007340 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007755 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006885 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006905 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006413 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013588 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013588 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023320 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006905 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006413 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023321 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009279 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006277 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.006096 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006727 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006323 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020538 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006717 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014046 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015327 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009529 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007145 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007558 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012130 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012925 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.017576 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.015290 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008846 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019457 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012885 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012130 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.006097 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006717 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014046 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.015290 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012885 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012925 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008846 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.017576 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006727 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006323 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015327 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007146 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007558 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020537 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019457 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197745
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4417 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2061
|
|||
|
|
|||
|
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 | 6 | | 0.690629 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.690630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.055580 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052956 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.055581 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052956 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196409
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037727
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0479 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0219
|
|||
|
|
|||
|
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 | 6 | | -0.013650 |
|
|||
|
| 6 3 | 2 1 | 7 | | 0.007207 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.013649 |
|
|||
|
| 7 2 | 2 1 | 4 | | -0.007207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683950 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004379
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199952
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
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 0.2302744844 6.2660874689
|
|||
|
2 0.2655498563 7.2259791657
|
|||
|
3 0.7806172274 21.2416752946
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.990687063958021
|
|||
|
@@ 8 2 -108.955411692099915
|
|||
|
@@ 8 3 -108.440344321006577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4501 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0797 % / 0.4703 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4475
|
|||
|
|
|||
|
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 | 6 | | 0.699447 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.699448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015199 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2260 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0547 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0995 % / 0.8458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2363
|
|||
|
|
|||
|
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 | 6 | | 0.699223 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.699224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.027794 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026620 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.027794 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026620 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199052
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4158 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3336 % / 98.2506 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.056233 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.104271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690948 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023798
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.2209615483650111
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -109.2439838064220936
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -109.2400192372874415
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -109.2408457866999782
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -109.2409424217670733
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -109.2409810630203992
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -109.2409998178115274
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -109.2410055846078905
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -109.2410069463859799
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -109.2410069785647835
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -109.2410069830874022
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -109.241006983087
|
|||
|
Final 2-norm of the CC vector function: 5.74957014D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
|
|||
|
Total RSTAR energy: -109.2209615484
|
|||
|
|
|||
|
Total CC3 energy: -109.2410069831
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
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= 0.664704
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4491668570 12.2224519206
|
|||
|
2 0.5258688835 14.3096202338
|
|||
|
3 0.5716783479 15.5561591700
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.791840126072501
|
|||
|
@@ 1 2 -108.715138099557294
|
|||
|
@@ 1 3 -108.669328635157925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4369 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0662
|
|||
|
|
|||
|
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 | 11 | | 0.039982 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.015923 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.039982 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.015923 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.020706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379056 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379056 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013219
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3096 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 | 13 13 | 511 | 0.283584 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.567186 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283584 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283592 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.567198 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
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 : 15.5562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2429 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0493
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 2 | 8 | | 0.039418 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.017233 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.017233 |
|
|||
|
| 5 5 | 4 1 | 18 | | -0.011669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.598953 |
|
|||
|
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.598952 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.289282 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.289283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9419
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199757
|
|||
|
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= 0.571678
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.451386 12.282824
|
|||
|
2 0.527836 14.363142
|
|||
|
3 0.575452 15.658854
|
|||
|
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= 0.575452
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.451302 12.280550
|
|||
|
2 0.527759 14.361042
|
|||
|
3 0.575305 15.654841
|
|||
|
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= 0.575305
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.451305 12.280639
|
|||
|
2 0.527762 14.361124
|
|||
|
3 0.575310 15.654992
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.665696598084594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4419 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0666
|
|||
|
|
|||
|
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 | 11 | | 0.040176 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.015989 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.040176 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.015989 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.021082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379129 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379129 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013295
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3611 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 | 13 13 | 511 | 0.283578 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.567170 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283578 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283585 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.567176 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
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 : 15.6550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0500
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 2 | 8 | | 0.039580 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.017771 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.017771 |
|
|||
|
| 5 5 | 4 1 | 18 | | -0.011940 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.597952 |
|
|||
|
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.597951 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.289803 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.289803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9410
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009980
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199751
|
|||
|
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= 0.527762
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452391 12.310186
|
|||
|
2 0.528727 14.387402
|
|||
|
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= 0.528727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452370 12.309620
|
|||
|
2 0.528708 14.386879
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.712298898352344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4441 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0668
|
|||
|
|
|||
|
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 | 11 | | 0.040269 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.016017 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.040269 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.016017 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.021224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379151 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379151 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013329
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3869 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 | 13 13 | 511 | 0.283577 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.567160 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283577 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283581 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.567164 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
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= 0.452370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454053 12.355402
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.454053
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454018 12.354458
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.786989008734324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3545 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0671
|
|||
|
|
|||
|
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 | 11 | | 0.040415 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.016059 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.040415 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.016059 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.021538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379187 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379187 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199551
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
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= 0.946334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6262572159 17.0413257168
|
|||
|
2 0.7804204628 21.2363210597
|
|||
|
3 0.8807337872 23.9659854689
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.614749767161683
|
|||
|
@@ 1 2 -108.460586520246750
|
|||
|
@@ 1 3 -108.360273195934667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.1773 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.1625 % / 6.6602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1812
|
|||
|
|
|||
|
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 | 11 | | -0.102221 |
|
|||
|
| 2 2 | 2 1 | 12 | | 0.048650 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.102221 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.048650 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.074645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.919952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9368
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035650
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.1307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5045 % / 11.3649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.909052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.109632 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.109632 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.189774 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.189774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9604
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187756
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.2366 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.8166 % / 58.9468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8036
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.216074 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.553920 |
|
|||
|
| 5 5 | 2 1 | 16 | | -0.171223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.191140 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.191140 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.481650 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.481650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9591
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.125278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.155902
|
|||
|
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= 0.880734
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.446634 12.153529
|
|||
|
2 0.628786 17.110127
|
|||
|
3 0.781009 21.252336
|
|||
|
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= 0.781009
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.449263 12.225069
|
|||
|
2 0.632388 17.208144
|
|||
|
3 0.781830 21.274666
|
|||
|
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= 0.781830
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.449242 12.224499
|
|||
|
2 0.632362 17.207438
|
|||
|
3 0.781831 21.274716
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.459175536000444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1392 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0487 % / 99.8122 %
|
|||
|
|
|||
|
||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 2 | 1 1 | 11 | | 0.025358 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.025359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.982320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.4782 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 89.8960 % / 6.6258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1898
|
|||
|
|
|||
|
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 | 11 | | -0.108858 |
|
|||
|
| 2 2 | 2 1 | 12 | | 0.049459 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.108863 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.049461 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.074836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.918628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9371
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9765 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4942 % / 10.5293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8410
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.913422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.107526 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.107487 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.180490 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.180512 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188655
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066403
|
|||
|
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= 0.632362
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452876 12.323383
|
|||
|
2 0.637286 17.341425
|
|||
|
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= 0.637286
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452762 12.320269
|
|||
|
2 0.637133 17.337275
|
|||
|
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= 0.637133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.452765 12.320366
|
|||
|
2 0.637137 17.337392
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.603869531608453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1411 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0486 % / 99.8103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0376
|
|||
|
|
|||
|
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 | 11 | | 0.025543 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.025543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.982258 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007513
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3374 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.7297 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 89.6692 % / 6.6012 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1968
|
|||
|
|
|||
|
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 | 11 | | -0.114048 |
|
|||
|
| 2 2 | 2 1 | 12 | | 0.050096 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.114048 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.050097 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.075235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.917499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9373
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.038625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196235
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.452765
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456818 12.430642
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.456818
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456733 12.428343
|
|||
|
|
|||
|
Converged root to diff. 0.000085 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.784273782786968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1428 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0486 % / 99.8086 %
|
|||
|
|
|||
|
||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 2 | 1 1 | 11 | | 0.025706 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.025706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.982198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199857
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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= 0.695222
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4342194148 11.8157113285
|
|||
|
2 0.5529053188 15.0453190619
|
|||
|
3 0.5694692520 15.4960466121
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.806787568254137
|
|||
|
@@ 2 2 -108.688101664277980
|
|||
|
@@ 2 3 -108.671537731082168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8157 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 46.7957 %
|
|||
|
|
|||
|
Double Excitation Contribution : 53.2043 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.677022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.551244 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.220016 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.367920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.136815
|
|||
|
|
|||
|
Printed all double excitations greater than 0.145883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0210
|
|||
|
|
|||
|
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 | 7 | | 0.014865 |
|
|||
|
| 4 3 | 1 1 | 10 | | 0.014864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492717 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492715 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492714 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004204
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.7210 %
|
|||
|
|
|||
|
Double Excitation Contribution : 60.2790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.625046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.186976 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.393030 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.595914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.126049
|
|||
|
|
|||
|
Printed all double excitations greater than 0.155279
|
|||
|
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= 0.569469
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436492 11.877546
|
|||
|
2 0.557072 15.158710
|
|||
|
3 0.572798 15.586639
|
|||
|
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= 0.572798
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436432 11.875925
|
|||
|
2 0.556967 15.155838
|
|||
|
3 0.572722 15.584568
|
|||
|
|
|||
|
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.668284615409632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8759 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.1686 %
|
|||
|
|
|||
|
Double Excitation Contribution : 51.8314 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.686994 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.544179 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217777 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.361145 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.138807
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0448 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9552 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 7 | | 0.014968 |
|
|||
|
| 4 3 | 1 1 | 10 | | 0.014968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492646 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492646 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492646 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004234
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5846 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9537 %
|
|||
|
|
|||
|
Double Excitation Contribution : 61.0463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7988
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.619005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.208726 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.383789 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.601429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124826
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156264
|
|||
|
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= 0.556967
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436699 11.883193
|
|||
|
2 0.557466 15.169420
|
|||
|
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= 0.557466
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436691 11.882960
|
|||
|
2 0.557450 15.168993
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.683556731843922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.3257 %
|
|||
|
|
|||
|
Double Excitation Contribution : 51.6743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.688125 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.543369 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217486 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.360384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.139033
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143770
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9551 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 7 | | 0.014980 |
|
|||
|
| 4 3 | 1 1 | 10 | | 0.014980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492640 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492640 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492640 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004237
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199955
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.436691
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.438617 11.935371
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.438617
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.438587 11.934571
|
|||
|
|
|||
|
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.802419570117536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.5176 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.4824 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.696651 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.537156 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215620 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.354315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142102
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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= 0.617178
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3874956674 10.5442934847
|
|||
|
2 0.4672560414 12.7146836670
|
|||
|
3 0.5214837761 14.1902953899
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.853511315709412
|
|||
|
@@ 2 2 -108.773750941684924
|
|||
|
@@ 2 3 -108.719523207017005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0907 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1662 % / 5.7432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.961967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.162885 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.127633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194001
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.0745 % / 77.6470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.083598 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.114090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.605196 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.439050 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.592219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.1620 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.8720 % / 45.9661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5181
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.455565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.563865 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.456776 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.475996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.092004
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177582
|
|||
|
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= 0.521484
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388017 10.558491
|
|||
|
2 0.470478 12.802345
|
|||
|
3 0.525063 14.287704
|
|||
|
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= 0.525063
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388013 10.558377
|
|||
|
2 0.470360 12.799150
|
|||
|
3 0.524935 14.284197
|
|||
|
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= 0.524935
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388013 10.558380
|
|||
|
2 0.470364 12.799262
|
|||
|
3 0.524939 14.284323
|
|||
|
|
|||
|
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 -108.716067768482731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2793 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1678 % / 5.5529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.962939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.159909 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.124230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194195
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.7298 % / 78.0329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1513
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.084212 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.111817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.604832 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.435204 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.596928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.1498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 33.3358 % / 46.5144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5023
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.444526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.567744 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.463550 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.475513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089777
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178718
|
|||
|
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= 0.470364
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388278 10.565583
|
|||
|
2 0.472104 12.846592
|
|||
|
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= 0.472104
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388280 10.565643
|
|||
|
2 0.472050 12.845138
|
|||
|
|
|||
|
Converged root to diff. 0.000053 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.768956815156301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3774 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1690 % / 5.4536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.963443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.158344 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.122391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194296
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2167 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.5501 % / 78.2331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.084585 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.110597 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.604736 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.433184 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.599309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029777
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197771
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.388280
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388681 10.576543
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.388681
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388681 10.576557
|
|||
|
|
|||
|
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 -108.852325657526251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5143 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1708 % / 5.3149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.964148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.156089 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.119892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194437
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046843
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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= 0.695222
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4342194975 11.8157135789
|
|||
|
2 0.5694695969 15.4960559965
|
|||
|
3 0.6093762979 16.5819725701
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.806787485552491
|
|||
|
@@ 3 2 -108.671537386211668
|
|||
|
@@ 3 3 -108.631630685206403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8157 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 46.7958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 53.2042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.677022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.220018 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.551243 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.367920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.136815
|
|||
|
|
|||
|
Printed all double excitations greater than 0.145882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.7209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 60.2791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.625045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.187006 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.595883 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.393062 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.126049
|
|||
|
|
|||
|
Printed all double excitations greater than 0.155279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.4570 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.5430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | -0.267300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.263010 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.463125 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.777328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054615
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192399
|
|||
|
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= 0.609376
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.435801 11.858748
|
|||
|
2 0.555791 15.123848
|
|||
|
3 0.571770 15.558652
|
|||
|
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= 0.571770
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436453 11.876485
|
|||
|
2 0.556999 15.156720
|
|||
|
3 0.572739 15.585008
|
|||
|
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= 0.572739
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436434 11.875972
|
|||
|
2 0.556968 15.155882
|
|||
|
3 0.572722 15.584561
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.668284876215665
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8760 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.1671 %
|
|||
|
|
|||
|
Double Excitation Contribution : 51.8329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.686982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217774 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.544201 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.361148 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.138805
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0448 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9552 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | -0.014971 |
|
|||
|
| 4 2 | 1 1 | 5 | | 0.014971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492647 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.492648 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492642 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.492650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004234
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5846 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9456 %
|
|||
|
|
|||
|
Double Excitation Contribution : 61.0544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7987
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.618942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.208592 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.601440 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.383964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156275
|
|||
|
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= 0.556968
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436699 11.883189
|
|||
|
2 0.557466 15.169418
|
|||
|
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= 0.557466
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.436691 11.882957
|
|||
|
2 0.557450 15.168992
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.683556761704978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.3254 %
|
|||
|
|
|||
|
Double Excitation Contribution : 51.6746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.688123 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217487 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.543371 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.360385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.139033
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143770
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9551 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | -0.014981 |
|
|||
|
| 4 2 | 1 1 | 5 | | 0.014981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492640 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.492641 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492635 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.492643 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004237
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199955
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.436691
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.438617 11.935371
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.438617
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.438587 11.934571
|
|||
|
|
|||
|
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.802419569339548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.5176 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.4824 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.696651 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215620 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.537156 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.354315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142102
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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= 0.617178
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3874956668 10.5442934701
|
|||
|
2 0.4672560417 12.7146836742
|
|||
|
3 0.5214837761 14.1902953897
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.853511316246099
|
|||
|
@@ 3 2 -108.773750941419962
|
|||
|
@@ 3 3 -108.719523207024437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0907 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1662 % / 5.7432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.961967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.162881 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.127638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194001
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.0745 % / 77.6470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.083598 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.114090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.605251 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.439050 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.592164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.1620 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.8720 % / 45.9661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5181
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.455565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.456512 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.563865 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.476261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.092004
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.177582
|
|||
|
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= 0.521484
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388017 10.558491
|
|||
|
2 0.470478 12.802345
|
|||
|
3 0.525063 14.287704
|
|||
|
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= 0.525063
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388013 10.558377
|
|||
|
2 0.470360 12.799150
|
|||
|
3 0.524935 14.284197
|
|||
|
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= 0.524935
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388013 10.558380
|
|||
|
2 0.470364 12.799262
|
|||
|
3 0.524939 14.284323
|
|||
|
|
|||
|
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 -108.716067765643785
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2793 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1678 % / 5.5529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.962939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.159908 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.124231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194195
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.7298 % / 78.0329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1513
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.084212 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.111817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.604863 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.435204 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.596897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.1498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 33.3358 % / 46.5143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5023
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.444526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.463257 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.567744 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.475805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089777
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178718
|
|||
|
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= 0.470364
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388278 10.565583
|
|||
|
2 0.472104 12.846592
|
|||
|
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= 0.472104
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388280 10.565643
|
|||
|
2 0.472050 12.845138
|
|||
|
|
|||
|
Converged root to diff. 0.000053 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.768956815659791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3774 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1690 % / 5.4536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.963443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.158345 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.122390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194296
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2167 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.5501 % / 78.2331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.084585 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.110597 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.604745 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.433184 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.599301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029777
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197771
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.388280
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388681 10.576543
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.388681
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.388681 10.576557
|
|||
|
|
|||
|
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 -108.852325657508032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5143 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1708 % / 5.3149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.964148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.156089 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.119892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194437
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046843
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
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= 0.669809
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5257594738 14.3066430435
|
|||
|
2 0.5714625716 15.5502875973
|
|||
|
3 0.5969964408 16.2450995213
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.715247509292183
|
|||
|
@@ 4 2 -108.669544411490961
|
|||
|
@@ 4 3 -108.644010542335565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3066 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 | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493254 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493254 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493254 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
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 : 15.5503 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1247 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0353
|
|||
|
|
|||
|
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 | 5 | | 0.012332 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.012332 |
|
|||
|
| 4 1 | 1 2 | 2 | | 0.028249 |
|
|||
|
| 8 5 | 1 1 | 7 | | -0.008352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.858628 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.304500 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.304500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007062
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0246
|
|||
|
|
|||
|
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 | 5 | | -0.013343 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.005592 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.013343 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.005592 |
|
|||
|
| 4 1 | 1 2 | 2 | | -0.010074 |
|
|||
|
| 8 5 | 1 1 | 7 | | 0.008919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.300150 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.441376 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.478997 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.478997 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.441377 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004916
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199940
|
|||
|
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= 0.596996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527313 14.348909
|
|||
|
2 0.574458 15.631797
|
|||
|
3 0.598847 16.295466
|
|||
|
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= 0.598847
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527274 14.347855
|
|||
|
2 0.574384 15.629786
|
|||
|
3 0.598801 16.294213
|
|||
|
|
|||
|
Converged root to diff. 0.000046 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.642205652316562
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3479 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 | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493245 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493245 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493245 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
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 : 15.6298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1273 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0357
|
|||
|
|
|||
|
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 | 5 | | 0.012685 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.012685 |
|
|||
|
| 4 1 | 1 2 | 2 | | 0.028333 |
|
|||
|
| 8 5 | 1 1 | 7 | | -0.008501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.857321 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.305507 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.305507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007137
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2942 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0627 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0251
|
|||
|
|
|||
|
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 | 5 | | -0.013767 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.005742 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.013767 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.005742 |
|
|||
|
| 4 1 | 1 2 | 2 | | -0.010016 |
|
|||
|
| 8 5 | 1 1 | 7 | | 0.008804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.297125 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.440393 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.481295 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.481295 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.440393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199937
|
|||
|
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= 0.574384
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527781 14.361659
|
|||
|
2 0.575349 15.656036
|
|||
|
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= 0.575349
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.527761 14.361118
|
|||
|
2 0.575311 15.655010
|
|||
|
|
|||
|
Converged root to diff. 0.000038 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.665695936303138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3611 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 | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493241 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493241 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493241 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
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 : 15.6550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1281 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8719 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0358
|
|||
|
|
|||
|
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 | 5 | | 0.012764 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.012764 |
|
|||
|
| 4 1 | 1 2 | 2 | | 0.028368 |
|
|||
|
| 8 5 | 1 1 | 7 | | -0.008551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.857011 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.305679 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.305679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007157
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199872
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.527761
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.528728 14.387425
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.528728
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.528709 14.386897
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.712298241716539
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3869 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 | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493236 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493236 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493236 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
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: 1489
|
|||
|
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= 0.646690
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4525426344 12.3143114956
|
|||
|
2 0.5041545145 13.7187421959
|
|||
|
3 0.5515430280 15.0082492434
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.788464348702206
|
|||
|
@@ 4 2 -108.736852468563526
|
|||
|
@@ 4 3 -108.689463955082445
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1412 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0487 % / 99.8102 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0376
|
|||
|
|
|||
|
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 | 5 | | 0.025545 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.025545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487535 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494728 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494728 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1501 % / 99.4633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0623
|
|||
|
|
|||
|
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 | 5 | | -0.041936 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.013217 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.041936 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.013217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487136 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.473533 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.473533 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.487136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9628
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012436
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1287 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4555 % / 99.4158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0359
|
|||
|
|
|||
|
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 | 5 | | -0.022800 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.011119 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.022800 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.011119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.251931 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.914183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9489
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007175
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199871
|
|||
|
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= 0.551543
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454702 12.373081
|
|||
|
2 0.506960 13.795071
|
|||
|
3 0.555034 15.103239
|
|||
|
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= 0.555034
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454625 12.370981
|
|||
|
2 0.506861 13.792376
|
|||
|
3 0.554910 15.099873
|
|||
|
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= 0.554910
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454628 12.371055
|
|||
|
2 0.506864 13.792471
|
|||
|
3 0.554915 15.099993
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.686092430374671
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0486 % / 99.8096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0377
|
|||
|
|
|||
|
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 | 5 | | 0.025601 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.025601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487478 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494755 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494755 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007529
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7925 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3961 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1479 % / 99.4560 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0631
|
|||
|
|
|||
|
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 | 5 | | -0.042428 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.013432 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.042428 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.013432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487024 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.476091 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.476091 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.487024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199604
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4635 % / 99.4108 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0355
|
|||
|
|
|||
|
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 | 5 | | -0.022547 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.010973 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.022547 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.010973 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.253432 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.917108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199874
|
|||
|
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= 0.506864
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.455674 12.399529
|
|||
|
2 0.508200 13.828825
|
|||
|
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= 0.508200
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.455646 12.398747
|
|||
|
2 0.508164 13.827851
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.732842803792138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0486 % / 99.8094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0377
|
|||
|
|
|||
|
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 | 5 | | 0.025625 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.025625 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487449 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494771 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494771 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4008 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1469 % / 99.4523 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0634
|
|||
|
|
|||
|
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 | 5 | | -0.042666 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.013543 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.042666 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.013543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.486908 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.477283 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.477283 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.486908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012661
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199599
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.455646
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456757 12.428994
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.456757
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456735 12.428379
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.784272455013678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0486 % / 99.8087 %
|
|||
|
|
|||
|
||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 | 5 | | 0.025686 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.025686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487384 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494819 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494819 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007553
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199857
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
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= 0.745884
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2812196120 7.6523749106
|
|||
|
2 0.4428054269 12.0493486005
|
|||
|
3 0.7251364421 19.7319663308
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.959787371046346
|
|||
|
@@ 5 2 -108.798201556229088
|
|||
|
@@ 5 3 -108.515870540979506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2895 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7105 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0941
|
|||
|
|
|||
|
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 | 13 | | 0.690967 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.690967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040489 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040489 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067616 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.059048 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067616 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.059048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.300411 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.641843 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.641843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.036290 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.036290 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038349 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.060054 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038349 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.060054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9628
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1262
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.901758 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072223 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105876 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105876 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.109443 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.071300 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.109443 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.071300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9354
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060934
|
|||
|
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= 0.725136
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.281546 7.661259
|
|||
|
2 0.443795 12.076264
|
|||
|
3 0.725342 19.737547
|
|||
|
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= 0.725342
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.281543 7.661175
|
|||
|
2 0.443786 12.076019
|
|||
|
3 0.725340 19.737496
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.515667334170558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2911 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0953
|
|||
|
|
|||
|
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 | 13 | | 0.690968 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.690968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040479 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040479 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067502 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058992 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067502 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.058992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196256
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0760 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8977 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5888
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.301827 |
|
|||
|
| 5 1 | 2 2 | 8 | | 0.196900 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.641438 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.641438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.036346 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.036346 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038246 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.060032 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038246 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.060032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196873
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7517 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1325
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.901640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072215 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105715 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105715 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.108942 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.071195 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.108942 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.071195 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9351
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190527
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060822
|
|||
|
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= 0.443786
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285333 7.764310
|
|||
|
2 0.454545 12.368811
|
|||
|
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= 0.454545
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285208 7.760915
|
|||
|
2 0.454208 12.359627
|
|||
|
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= 0.454208
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285212 7.761019
|
|||
|
2 0.454218 12.359898
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.786789092341863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1180
|
|||
|
|
|||
|
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 | 13 | | 0.690997 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.690997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040428 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040428 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.065820 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058410 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.065820 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.058410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196288
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8667 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1333 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5602
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.317438 |
|
|||
|
| 5 1 | 2 2 | 8 | | 0.200997 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.636879 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.636879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.036930 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.036930 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.037042 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.059711 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037042 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.059711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035402
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.285212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287038 7.810689
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.287038
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287020 7.810208
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -108.953987098236837
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3384 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1294
|
|||
|
|
|||
|
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 | 13 | | 0.691014 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.691014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040388 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040388 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.065020 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058092 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.065020 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.058092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196304
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038270
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
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= 0.615241
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1725319735 4.6948338193
|
|||
|
2 0.2233271807 6.0770417197
|
|||
|
3 0.6077058247 16.5365166832
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.068475009593286
|
|||
|
@@ 5 2 -109.017679802345114
|
|||
|
@@ 5 3 -108.633301158363722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4732 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1346 % / 0.3922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7414
|
|||
|
|
|||
|
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 | 13 | | 0.698363 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.698363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016270 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4454 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0864 % / 0.4683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3904
|
|||
|
|
|||
|
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 | 13 | | -0.700233 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.700233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014999 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014999 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016696 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014895
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4842 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2631 % / 3.2528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.953192 |
|
|||
|
| 5 1 | 2 2 | 8 | | -0.211723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050241 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050241 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.095707 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.095707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037501
|
|||
|
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= 0.607706
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172567 4.695779
|
|||
|
2 0.223398 6.078976
|
|||
|
3 0.607714 16.536744
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.633292811195162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6958 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4732 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1346 % / 0.3922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7415
|
|||
|
|
|||
|
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 | 13 | | 0.698363 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.698363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016269 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4454 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0864 % / 0.4683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3904
|
|||
|
|
|||
|
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 | 13 | | -0.700233 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.700233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014999 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014999 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016696 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014895
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5367 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4842 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2631 % / 3.2528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.953192 |
|
|||
|
| 5 1 | 2 2 | 8 | | -0.211723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050241 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050241 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.095707 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.095707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037501
|
|||
|
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= 0.223398
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.174193 4.740020
|
|||
|
2 0.226487 6.163029
|
|||
|
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= 0.226487
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.174182 4.739745
|
|||
|
2 0.226467 6.162489
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -109.014539679477281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1341 % / 0.3890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7906
|
|||
|
|
|||
|
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 | 13 | | 0.698265 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.698265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016077 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199476
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4461 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0854 % / 0.4685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3997
|
|||
|
|
|||
|
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 | 13 | | -0.700141 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.700141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014921 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014921 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016545 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014884
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.174182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.174368 4.744783
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.174368
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.174367 4.744767
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -109.066639996311707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4774 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1340 % / 0.3886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7970
|
|||
|
|
|||
|
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 | 13 | | 0.698257 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.698257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016056 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014458
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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= 0.777021
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2713833612 7.3847169106
|
|||
|
2 0.6665820469 18.1386201851
|
|||
|
3 0.7140127918 19.4292764072
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.969623621857437
|
|||
|
@@ 6 2 -108.574424936206682
|
|||
|
@@ 6 3 -108.526994191335945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8219 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5960
|
|||
|
|
|||
|
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 | | 0.957396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063597 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169719 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103943 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192688
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.3896 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.6104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9626
|
|||
|
|
|||
|
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 | 7 | | 0.825022 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.272010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.348858 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.092975 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.182207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178202
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.5403 %
|
|||
|
|
|||
|
Double Excitation Contribution : 58.4597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8430
|
|||
|
|
|||
|
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 | 7 | | -0.460217 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.419284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.519077 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.197765 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.466398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9559
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128904
|
|||
|
|
|||
|
Printed all double excitations greater than 0.152918
|
|||
|
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= 0.714013
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271762 7.395015
|
|||
|
2 0.667639 18.167373
|
|||
|
3 0.715925 19.481313
|
|||
|
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= 0.715925
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271751 7.394730
|
|||
|
2 0.667607 18.166515
|
|||
|
3 0.715867 19.479731
|
|||
|
|
|||
|
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.525140026359338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8607 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6065
|
|||
|
|
|||
|
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 | | 0.957598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063342 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169197 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103594 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067238 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192729
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.1693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.8307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0106
|
|||
|
|
|||
|
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 | 7 | | 0.830949 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.267956 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.341060 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.093935 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.176498 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9584
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179075
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089063
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.1052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 58.8948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8354
|
|||
|
|
|||
|
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 | 7 | | -0.449628 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.425516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.522417 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.197848 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.467669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128227
|
|||
|
|
|||
|
Printed all double excitations greater than 0.153486
|
|||
|
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= 0.667607
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272029 7.402285
|
|||
|
2 0.668361 18.187024
|
|||
|
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= 0.668361
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272025 7.402176
|
|||
|
2 0.668349 18.186706
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.572657817643972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8887 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6141
|
|||
|
|
|||
|
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 | | 0.957742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063164 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.168821 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103331 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.7201 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.2799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0462
|
|||
|
|
|||
|
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 | 7 | | 0.835167 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.264897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.335420 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094554 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.172390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179689
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087818
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.272025
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.273987 7.455575
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.273987
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.273980 7.455364
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.967027386837984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0832 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6684
|
|||
|
|
|||
|
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 | | 0.958749 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061931 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.166201 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.101465 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192959
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052600
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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= 0.744398
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2238460099 6.0911597801
|
|||
|
2 0.6223282124 16.9344120913
|
|||
|
3 0.6595036864 17.9460081985
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.017160973157274
|
|||
|
@@ 6 2 -108.618678770723662
|
|||
|
@@ 6 3 -108.581503296689434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0912 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5527 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2617 % / 1.1856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2520
|
|||
|
|
|||
|
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 | | 0.985769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034656 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061549 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030954 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198547
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2371 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2566 % / 2.5063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9325
|
|||
|
|
|||
|
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 | 7 | | 0.942356 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.221046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.111890 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.066650 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.036917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197218
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9460 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.5119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.5069 % / 65.9813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4924
|
|||
|
|
|||
|
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 | 7 | | -0.240423 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.341443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.495727 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.371440 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.602848 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.088344
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179430
|
|||
|
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= 0.659504
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224376 6.105587
|
|||
|
2 0.623301 16.960874
|
|||
|
3 0.662588 18.029941
|
|||
|
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= 0.662588
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224362 6.105211
|
|||
|
2 0.623273 16.960113
|
|||
|
3 0.662483 18.027075
|
|||
|
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= 0.662483
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224363 6.105224
|
|||
|
2 0.623274 16.960139
|
|||
|
3 0.662486 18.027170
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.578520666105675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5598 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2602 % / 1.1800 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2727
|
|||
|
|
|||
|
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 | | 0.985787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034669 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061338 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030847 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198555
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2393 % / 2.3807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0966
|
|||
|
|
|||
|
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 | 7 | | 0.942752 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.221485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.107509 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.066057 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.8835 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.4588 % / 66.6577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | -0.087510 |
|
|||
|
| 5 2 | 1 1 | 7 | | -0.220754 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.346142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.497984 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.370763 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.606887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.086910
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180129
|
|||
|
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= 0.623274
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224584 6.111252
|
|||
|
2 0.623692 16.971523
|
|||
|
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= 0.623692
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224583 6.111204
|
|||
|
2 0.623689 16.971431
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.617318335837609
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1112 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2596 % / 1.1779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2803
|
|||
|
|
|||
|
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 | | 0.985795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034666 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061268 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030796 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198557
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4383 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2317 % / 2.3300 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1674
|
|||
|
|
|||
|
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 | 7 | | 0.942920 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.221647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.105686 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.065802 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197422
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032011
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.224583
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226546 6.164623
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.226546
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226540 6.164465
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -109.014467067967914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2540 % / 1.1542 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3673
|
|||
|
|
|||
|
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 | | 0.985878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034644 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.060313 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030343 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023734
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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= 0.777021
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2713833612 7.3847169106
|
|||
|
2 0.6665820469 18.1386201851
|
|||
|
3 0.7140127918 19.4292764072
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.969623621857437
|
|||
|
@@ 7 2 -108.574424936206682
|
|||
|
@@ 7 3 -108.526994191335945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8219 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5960
|
|||
|
|
|||
|
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 | | 0.957396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063597 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103943 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169719 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192688
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.3896 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.6104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9626
|
|||
|
|
|||
|
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 | 8 | | 0.825022 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.272010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.348858 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.182207 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.092975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178202
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.5403 %
|
|||
|
|
|||
|
Double Excitation Contribution : 58.4597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8430
|
|||
|
|
|||
|
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 | 8 | | -0.460217 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.419284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.197765 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.519077 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.466398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9559
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128904
|
|||
|
|
|||
|
Printed all double excitations greater than 0.152918
|
|||
|
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= 0.714013
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271762 7.395015
|
|||
|
2 0.667639 18.167373
|
|||
|
3 0.715925 19.481313
|
|||
|
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= 0.715925
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271751 7.394730
|
|||
|
2 0.667607 18.166515
|
|||
|
3 0.715867 19.479731
|
|||
|
|
|||
|
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.525140026359338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8607 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6065
|
|||
|
|
|||
|
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 | | 0.957598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063342 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103594 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169197 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067238 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192729
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.1693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.8307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0106
|
|||
|
|
|||
|
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 | 8 | | 0.830949 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.267956 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.341060 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.176498 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.093935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9584
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179075
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089063
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 41.1052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 58.8948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8354
|
|||
|
|
|||
|
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 | 8 | | -0.449628 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.425516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.197848 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.522417 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.467669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
Printed all single excitations greater than 0.128227
|
|||
|
|
|||
|
Printed all double excitations greater than 0.153486
|
|||
|
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= 0.667607
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272029 7.402285
|
|||
|
2 0.668361 18.187024
|
|||
|
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= 0.668361
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272025 7.402176
|
|||
|
2 0.668349 18.186706
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.572657817643972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8887 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6141
|
|||
|
|
|||
|
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 | | 0.957742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063164 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103331 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.168821 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.7201 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.2799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0462
|
|||
|
|
|||
|
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 | 8 | | 0.835167 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.264897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.335420 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.172390 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.094554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179689
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087818
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.272025
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.273987 7.455575
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.273987
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.273980 7.455364
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.967027386837970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0832 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6684
|
|||
|
|
|||
|
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 | | 0.958749 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061931 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.101465 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.166201 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192959
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052600
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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= 0.744398
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2238460099 6.0911597801
|
|||
|
2 0.6223282124 16.9344120913
|
|||
|
3 0.6595036864 17.9460081985
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.017160973157260
|
|||
|
@@ 7 2 -108.618678770723662
|
|||
|
@@ 7 3 -108.581503296689434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0912 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5527 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2617 % / 1.1856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2520
|
|||
|
|
|||
|
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 | | 0.985769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030954 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061549 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034656 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198547
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2371 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2566 % / 2.5063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9325
|
|||
|
|
|||
|
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 | 8 | | 0.942356 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.221046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.036917 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.111890 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.066650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197218
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9460 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.5119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.5069 % / 65.9813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4924
|
|||
|
|
|||
|
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 | 8 | | -0.240423 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.341443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.371440 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.495727 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.602848 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.088344
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179430
|
|||
|
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= 0.659504
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224376 6.105587
|
|||
|
2 0.623301 16.960874
|
|||
|
3 0.662588 18.029941
|
|||
|
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= 0.662588
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224362 6.105211
|
|||
|
2 0.623273 16.960113
|
|||
|
3 0.662483 18.027075
|
|||
|
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= 0.662483
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224363 6.105224
|
|||
|
2 0.623274 16.960139
|
|||
|
3 0.662486 18.027170
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.578520666105675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5598 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2602 % / 1.1800 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2727
|
|||
|
|
|||
|
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 | | 0.985787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030847 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061338 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034669 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198555
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2393 % / 2.3807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0966
|
|||
|
|
|||
|
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 | 8 | | 0.942752 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.221485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034669 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.107509 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.066057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.8835 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.4588 % / 66.6577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | -0.087510 |
|
|||
|
| 5 3 | 1 1 | 8 | | -0.220754 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.346142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.370763 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.497984 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.606887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.086910
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180129
|
|||
|
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= 0.623274
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224584 6.111252
|
|||
|
2 0.623692 16.971523
|
|||
|
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= 0.623692
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224583 6.111204
|
|||
|
2 0.623689 16.971431
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.617318335837609
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1112 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2596 % / 1.1779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2803
|
|||
|
|
|||
|
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 | | 0.985795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030796 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061268 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034666 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198557
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4383 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2317 % / 2.3300 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1674
|
|||
|
|
|||
|
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 | 8 | | 0.942920 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.221647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033631 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.105686 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.065802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197422
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032011
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.224583
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226546 6.164623
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.226546
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226540 6.164465
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -109.014467067967900
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2540 % / 1.1542 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3673
|
|||
|
|
|||
|
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 | | 0.985878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030343 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.060313 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034644 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023734
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
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= 0.964352
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2603316190 7.0839837058
|
|||
|
2 0.2771671963 7.5421030698
|
|||
|
3 0.8469229195 23.0459449582
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.980675364117886
|
|||
|
@@ 8 2 -108.963839786753297
|
|||
|
@@ 8 3 -108.394084063607337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9561 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9228
|
|||
|
|
|||
|
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 | 6 | | -0.696397 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.696397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009940 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009940 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006986 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006986 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006263 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006263 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014382 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009239 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014382 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009239 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012499 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006916 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022277 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012853 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020846 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018115 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014466 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016480 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015610 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016480 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012499 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006916 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006896 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020846 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018115 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022277 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006896 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012853 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014466 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015610 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007479 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007479 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005875 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008873 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012780 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022288 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006954 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011887 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022288 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009511 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006063 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007247 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011887 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007712 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006046 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006792 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006616 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013500 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013500 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023686 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023686 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006792 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009317 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006616 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006125 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005875 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008873 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012780 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006954 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011887 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011887 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022288 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022288 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009511 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006063 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007247 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007712 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006046 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006792 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006616 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013500 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013500 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023686 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006792 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006616 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023686 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009317 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006125 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007291 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010651 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007151 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020864 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006916 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014466 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015444 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009627 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006820 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007626 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012499 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014673 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006775 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008735 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019994 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009411 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006224 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012499 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007291 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006916 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014466 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006775 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009411 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008735 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014673 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010651 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007151 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015444 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006820 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007626 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020864 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019994 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006224 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2571 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0712
|
|||
|
|
|||
|
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 | 6 | | 0.690936 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.690936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.069482 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.059624 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.069482 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.059624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196221
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0598 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0245
|
|||
|
|
|||
|
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 | 6 | | -0.016064 |
|
|||
|
| 6 3 | 2 1 | 7 | | 0.006291 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.016064 |
|
|||
|
| 7 2 | 2 1 | 4 | | -0.006291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684207 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004892
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199940
|
|||
|
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= 0.846923
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262574 7.145008
|
|||
|
2 0.279491 7.605338
|
|||
|
3 0.852420 23.195539
|
|||
|
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= 0.852420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262481 7.142476
|
|||
|
2 0.279391 7.602618
|
|||
|
3 0.852176 23.188899
|
|||
|
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= 0.852176
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.262485 7.142589
|
|||
|
2 0.279395 7.602735
|
|||
|
3 0.852187 23.189196
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.388819679017743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9420 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8987
|
|||
|
|
|||
|
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 | 6 | | -0.696297 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.696297 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009981 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009981 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006995 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006995 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006297 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006297 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014412 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009268 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014412 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009268 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012493 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006913 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022690 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013135 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021183 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018358 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014458 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016491 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015607 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016491 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012493 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006913 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006913 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021183 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018358 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022690 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006913 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013135 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014458 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015607 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007504 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007504 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005875 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008874 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012783 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022283 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007000 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011892 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022283 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009497 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006037 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007250 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011892 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007715 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006091 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006796 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006607 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013516 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013516 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023682 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023682 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006796 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009323 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006607 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006144 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005875 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008874 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012783 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007000 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011892 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011892 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022283 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022283 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009497 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006037 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007250 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007715 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006091 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006796 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006607 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013516 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013516 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023682 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006796 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006607 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023682 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009323 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006144 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007232 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010437 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007064 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020847 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006913 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014458 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015423 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009618 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006826 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007620 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012493 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005759 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014927 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007267 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008735 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019963 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009703 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006213 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012493 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007232 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006913 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014458 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007267 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009703 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005759 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008735 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014927 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010437 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007064 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015423 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006826 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007620 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020847 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019963 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006213 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197931
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0835
|
|||
|
|
|||
|
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 | 6 | | 0.690951 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.690951 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.068458 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.059314 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.068458 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.059314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196239
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038603
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0593 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0244
|
|||
|
|
|||
|
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 | 6 | | -0.015966 |
|
|||
|
| 6 3 | 2 1 | 7 | | 0.006321 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.015966 |
|
|||
|
| 7 2 | 2 1 | 4 | | -0.006321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684244 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199941
|
|||
|
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= 0.279395
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.269825 7.342302
|
|||
|
2 0.287096 7.812273
|
|||
|
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= 0.287096
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.269755 7.340395
|
|||
|
2 0.287021 7.810251
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.953985537692233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9019 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8309
|
|||
|
|
|||
|
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 | 6 | | -0.695986 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.695986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010130 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010130 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007030 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007030 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006399 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006399 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014512 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009363 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014512 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009363 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012461 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006896 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023883 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013941 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022141 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019044 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014415 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016498 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015568 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016498 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012461 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006896 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006977 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022141 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019044 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023883 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006977 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013941 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014415 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015568 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007593 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007593 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005881 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008870 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012787 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022253 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007140 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011902 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022253 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009405 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005937 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007262 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011902 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007721 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006240 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006806 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006574 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013556 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013556 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023650 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023650 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006806 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009334 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006574 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006191 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005881 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008870 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012787 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007140 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011902 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011902 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022253 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022253 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009405 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005937 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007262 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007721 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006240 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006806 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006574 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013556 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013556 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023650 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006806 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006574 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023650 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009334 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006191 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007014 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009699 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006765 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020749 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006896 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014415 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015345 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009582 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006853 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007595 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012461 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007036 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015671 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008779 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008734 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019819 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010569 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006178 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012461 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007014 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006896 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014415 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008779 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010569 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007036 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008734 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015671 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009699 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006765 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015345 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006853 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007595 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020749 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019819 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006178 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3390 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1298
|
|||
|
|
|||
|
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 | 6 | | 0.691014 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.691014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.064992 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.058084 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.064992 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.058084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196305
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038267
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.269755
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.269912 7.344671
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.269912
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.269910 7.344633
|
|||
|
|
|||
|
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 -108.971096678933279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9019 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8309
|
|||
|
|
|||
|
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 | 6 | | -0.695986 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.695986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010130 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010130 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007030 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007030 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006399 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006399 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014512 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009363 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014512 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009363 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012461 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006896 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023883 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013941 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022141 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019044 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014415 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016498 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015568 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016498 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012461 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006896 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006977 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022141 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019044 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023883 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006977 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013941 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014415 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015568 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007593 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007593 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005881 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008870 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012787 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022253 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007140 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011902 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022253 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009405 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005937 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007262 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011902 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007721 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006240 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006806 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006574 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013556 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013556 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023650 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023650 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006806 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009334 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006574 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006191 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005881 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008870 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012787 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007140 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011902 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011902 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022253 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022253 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009405 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005937 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007262 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007721 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006240 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006806 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006574 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013556 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013556 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023650 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006806 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006574 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023650 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009334 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006191 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007014 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009699 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006765 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020749 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006896 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014415 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015345 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009582 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006853 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007595 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012461 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007036 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015671 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008779 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008734 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019819 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010569 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006178 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012461 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007014 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006896 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014415 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008779 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010569 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007036 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008734 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015671 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009699 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006765 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015345 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006853 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007595 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020749 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019819 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006178 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005794
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
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= 0.780617
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2215409582 6.0284361323
|
|||
|
2 0.2511394448 6.8338519235
|
|||
|
3 0.6922672902 18.8375512097
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -109.019466024870241
|
|||
|
@@ 8 2 -108.989867538260853
|
|||
|
@@ 8 3 -108.548739692883402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4453 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0869 % / 0.4678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3896
|
|||
|
|
|||
|
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 | 6 | | 0.700285 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.700285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016772 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8339 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9287 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1092 % / 0.9621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6098
|
|||
|
|
|||
|
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 | 6 | | 0.699601 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.699601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.035085 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.030111 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.035085 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.030111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198926
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0859 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3822 % / 98.5319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1048
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.046848 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.092264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692413 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020842
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198911
|
|||
|
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= 0.692267
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.222538 6.055559
|
|||
|
2 0.252369 6.867316
|
|||
|
3 0.695011 18.912199
|
|||
|
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= 0.695011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.222509 6.054784
|
|||
|
2 0.252336 6.866424
|
|||
|
3 0.694929 18.909989
|
|||
|
|
|||
|
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.546077660733516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4453 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0866 % / 0.4681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3889
|
|||
|
|
|||
|
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 | 6 | | 0.700256 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.700256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016734 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016734 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199444
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8664 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1089 % / 0.9558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6396
|
|||
|
|
|||
|
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 | 6 | | 0.699597 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.699597 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034710 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.029976 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034710 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.029976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198932
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0937 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3802 % / 98.5260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.047102 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.092567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692374 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198903
|
|||
|
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= 0.252336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226292 6.157718
|
|||
|
2 0.257031 6.994158
|
|||
|
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= 0.257031
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226261 6.156875
|
|||
|
2 0.256995 6.993179
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.984012375001313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4461 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0854 % / 0.4685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3988
|
|||
|
|
|||
|
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 | 6 | | 0.700147 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.700147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016554 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9613 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1075 % / 0.9312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7607
|
|||
|
|
|||
|
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 | 6 | | 0.699581 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.699581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033264 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.029464 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033264 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.029464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020384
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.226261
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226466 6.162460
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.226466
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226465 6.162425
|
|||
|
|
|||
|
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 -109.014542041389873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4461 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0854 % / 0.4685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3994
|
|||
|
|
|||
|
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 | 6 | | 0.700142 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.700142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016546 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014885
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
Total MP2 energy: -109.2377581744
|
|||
|
Total CC2 energy: -109.2492917354
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8549519 | 23.26442 | 187640.247 | 91.46 |
|
|||
|
| ^1Ag | 2 | 1.0135117 | 27.57906 | 222440.113 | 87.59 |
|
|||
|
| ^1Ag | 3 | 1.0311676 | 28.05950 | 226315.135 | 88.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8040649 | 21.87972 | 176471.838 | 97.55 |
|
|||
|
| ^3Ag | 2 | 0.9506383 | 25.86818 | 208640.983 | 98.12 |
|
|||
|
| ^3Ag | 3 | 1.0128705 | 27.56161 | 222299.379 | 97.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4985866 | 13.56723 | 109427.106 | 89.45 |
|
|||
|
| ^1B3u | 2 | 1.0074967 | 27.41538 | 221119.963 | 90.89 |
|
|||
|
| ^1B3u | 3 | 1.0575089 | 28.77628 | 232096.366 | 96.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4028780 | 10.96287 | 88421.507 | 97.85 |
|
|||
|
| ^3B3u | 2 | 0.9835181 | 26.76289 | 215857.260 | 97.04 |
|
|||
|
| ^3B3u | 3 | 1.0183569 | 27.71090 | 223503.498 | 98.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4985860 | 13.56722 | 109426.982 | 89.45 |
|
|||
|
| ^1B2u | 2 | 1.0074970 | 27.41539 | 221120.033 | 90.89 |
|
|||
|
| ^1B2u | 3 | 1.0575085 | 28.77627 | 232096.286 | 96.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4028781 | 10.96287 | 88421.531 | 97.85 |
|
|||
|
| ^3B2u | 2 | 0.9835184 | 26.76290 | 215857.338 | 97.04 |
|
|||
|
| ^3B2u | 3 | 1.0183581 | 27.71093 | 223503.770 | 98.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0311672 | 28.05949 | 226315.048 | 83.49 |
|
|||
|
| ^1B1g | 2 | 1.0369233 | 28.21612 | 227578.353 | 84.98 |
|
|||
|
| ^1B1g | 3 | 1.2772084 | 34.75461 | 280314.838 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0194842 | 27.74158 | 223750.920 | 96.42 |
|
|||
|
| ^3B1g | 2 | 1.0363751 | 28.20120 | 227458.034 | 95.39 |
|
|||
|
| ^3B1g | 3 | 1.2772087 | 34.75462 | 280314.903 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3214022 | 8.74580 | 70539.632 | 97.91 |
|
|||
|
| ^1B1u | 2 | 0.5013975 | 13.64372 | 110044.034 | 97.55 |
|
|||
|
| ^1B1u | 3 | 0.7348107 | 19.99522 | 161272.303 | 94.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2088221 | 5.68234 | 45831.155 | 99.55 |
|
|||
|
| ^3B1u | 2 | 0.2548871 | 6.93583 | 55941.246 | 99.53 |
|
|||
|
| ^3B1u | 3 | 0.6263579 | 17.04407 | 137469.673 | 98.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2827033 | 7.69275 | 62046.210 | 95.04 |
|
|||
|
| ^1B2g | 2 | 0.7193543 | 19.57463 | 157880.015 | 97.71 |
|
|||
|
| ^1B2g | 3 | 0.9267980 | 25.21946 | 203408.651 | 86.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2384005 | 6.48721 | 52322.864 | 98.71 |
|
|||
|
| ^3B2g | 2 | 0.6642357 | 18.07477 | 145782.885 | 99.44 |
|
|||
|
| ^3B2g | 3 | 0.8976302 | 24.42576 | 197007.065 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2827033 | 7.69275 | 62046.210 | 95.04 |
|
|||
|
| ^1B3g | 2 | 0.7193543 | 19.57463 | 157880.015 | 97.71 |
|
|||
|
| ^1B3g | 3 | 0.9267980 | 25.21946 | 203408.651 | 86.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2384005 | 6.48721 | 52322.864 | 98.71 |
|
|||
|
| ^3B3g | 2 | 0.6642357 | 18.07477 | 145782.885 | 99.44 |
|
|||
|
| ^3B3g | 3 | 0.8976302 | 24.42576 | 197007.065 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2968718 | 8.07829 | 65155.832 | 98.36 |
|
|||
|
| ^1Au | 2 | 0.3214018 | 8.74579 | 70539.550 | 97.91 |
|
|||
|
| ^1Au | 3 | 1.1750968 | 31.97601 | 257903.926 | 92.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2548868 | 6.93582 | 55941.192 | 99.53 |
|
|||
|
| ^3Au | 2 | 0.2927364 | 7.96576 | 64248.205 | 99.35 |
|
|||
|
| ^3Au | 3 | 1.1643936 | 31.68476 | 255554.864 | 98.27 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.3943398542
|
|||
|
2 ^1Ag -108.2357799980
|
|||
|
3 ^1Ag -108.2181240977
|
|||
|
1 ^3Ag -108.4452268723
|
|||
|
2 ^3Ag -108.2986534617
|
|||
|
3 ^3Ag -108.2364212292
|
|||
|
1 ^1B3u -108.7507051483
|
|||
|
2 ^1B3u -108.2417950429
|
|||
|
3 ^1B3u -108.1917828692
|
|||
|
1 ^3B3u -108.8464137024
|
|||
|
2 ^3B3u -108.2657736814
|
|||
|
3 ^3B3u -108.2309348595
|
|||
|
1 ^1B2u -108.7507057162
|
|||
|
2 ^1B2u -108.2417947233
|
|||
|
3 ^1B2u -108.1917832339
|
|||
|
1 ^3B2u -108.8464135941
|
|||
|
2 ^3B2u -108.2657733263
|
|||
|
3 ^3B2u -108.2309336217
|
|||
|
1 ^1B1g -108.2181244930
|
|||
|
2 ^1B1g -108.2123684551
|
|||
|
3 ^1B1g -107.9720833455
|
|||
|
1 ^3B1g -108.2298075192
|
|||
|
2 ^3B1g -108.2129166648
|
|||
|
3 ^3B1g -107.9720830471
|
|||
|
1 ^1B1u -108.9278895202
|
|||
|
2 ^1B1u -108.7478942183
|
|||
|
3 ^1B1u -108.5144810491
|
|||
|
1 ^3B1u -109.0404696283
|
|||
|
2 ^3B1u -108.9944046624
|
|||
|
3 ^3B1u -108.6229338141
|
|||
|
1 ^1B2g -108.9665883972
|
|||
|
2 ^1B2g -108.5299374487
|
|||
|
3 ^1B2g -108.3224937176
|
|||
|
1 ^3B2g -109.0108912223
|
|||
|
2 ^3B2g -108.5850560307
|
|||
|
3 ^3B2g -108.3516614940
|
|||
|
1 ^1B3g -108.9665883972
|
|||
|
2 ^1B3g -108.5299374487
|
|||
|
3 ^1B3g -108.3224937176
|
|||
|
1 ^3B3g -109.0108912223
|
|||
|
2 ^3B3g -108.5850560307
|
|||
|
3 ^3B3g -108.3516614940
|
|||
|
1 ^1Au -108.9524199188
|
|||
|
2 ^1Au -108.9278898961
|
|||
|
3 ^1Au -108.0741949769
|
|||
|
1 ^3Au -108.9944049058
|
|||
|
2 ^3Au -108.9565553693
|
|||
|
3 ^3Au -108.0848980896
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
Total RSTAR energy: -109.2492917354
|
|||
|
Total CCSD energy: -109.2209615484
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5163825 | 14.05148 | 113332.852 | 0.61 |
|
|||
|
| ^1Ag | 2 | 0.5845210 | 15.90563 | 128287.540 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.6647036 | 18.08750 | 145885.568 | 0.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7182729 | 19.54520 | 157642.685 | 10.75 |
|
|||
|
| ^3Ag | 2 | 0.7951056 | 21.63592 | 174505.505 | 95.26 |
|
|||
|
| ^3Ag | 3 | 0.9463336 | 25.75105 | 207696.216 | 94.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4654671 | 12.66600 | 102158.218 | 70.25 |
|
|||
|
| ^1B3u | 2 | 0.6443466 | 17.53356 | 141417.726 | 21.46 |
|
|||
|
| ^1B3u | 3 | 0.6952219 | 18.91795 | 152583.570 | 3.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3934017 | 10.70500 | 86341.684 | 96.96 |
|
|||
|
| ^3B3u | 2 | 0.5534199 | 15.05932 | 121461.630 | 1.69 |
|
|||
|
| ^3B3u | 3 | 0.6171780 | 16.79427 | 135454.908 | 7.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4654671 | 12.66600 | 102158.219 | 70.25 |
|
|||
|
| ^1B2u | 2 | 0.6443466 | 17.53356 | 141417.726 | 21.46 |
|
|||
|
| ^1B2u | 3 | 0.6952219 | 18.91795 | 152583.570 | 3.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3934017 | 10.70500 | 86341.684 | 96.96 |
|
|||
|
| ^3B2u | 2 | 0.5534199 | 15.05932 | 121461.629 | 1.69 |
|
|||
|
| ^3B2u | 3 | 0.6171780 | 16.79427 | 135454.910 | 7.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5845212 | 15.90563 | 128287.582 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.6647031 | 18.08749 | 145885.474 | 0.15 |
|
|||
|
| ^1B1g | 3 | 0.6698090 | 18.22643 | 147006.083 | 0.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5158009 | 14.03566 | 113205.219 | 0.17 |
|
|||
|
| ^3B1g | 2 | 0.5749687 | 15.64569 | 126191.039 | 0.62 |
|
|||
|
| ^3B1g | 3 | 0.6466900 | 17.59733 | 141932.058 | 0.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2970933 | 8.08432 | 65204.442 | 96.44 |
|
|||
|
| ^1B1u | 2 | 0.5003345 | 13.61479 | 109810.726 | 96.84 |
|
|||
|
| ^1B1u | 3 | 0.7458842 | 20.29654 | 163702.666 | 93.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1737016 | 4.72666 | 38123.104 | 99.50 |
|
|||
|
| ^3B1u | 2 | 0.2302741 | 6.26608 | 50539.320 | 99.45 |
|
|||
|
| ^3B1u | 3 | 0.6152412 | 16.74156 | 135029.829 | 97.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2776838 | 7.55616 | 60944.541 | 94.17 |
|
|||
|
| ^1B2g | 2 | 0.6882513 | 18.72827 | 151053.692 | 92.43 |
|
|||
|
| ^1B2g | 3 | 0.7770207 | 21.14381 | 170536.323 | 44.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2293473 | 6.24086 | 50335.904 | 98.77 |
|
|||
|
| ^3B2g | 2 | 0.6364865 | 17.31968 | 139692.637 | 98.73 |
|
|||
|
| ^3B2g | 3 | 0.7443984 | 20.25611 | 163376.571 | 31.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2776838 | 7.55616 | 60944.541 | 94.17 |
|
|||
|
| ^1B3g | 2 | 0.6882513 | 18.72827 | 151053.692 | 92.43 |
|
|||
|
| ^1B3g | 3 | 0.7770207 | 21.14381 | 170536.323 | 44.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2293473 | 6.24086 | 50335.904 | 98.77 |
|
|||
|
| ^3B3g | 2 | 0.6364865 | 17.31968 | 139692.637 | 98.73 |
|
|||
|
| ^3B3g | 3 | 0.7443984 | 20.25611 | 163376.571 | 31.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2780929 | 7.56729 | 61034.325 | 97.76 |
|
|||
|
| ^1Au | 2 | 0.2970931 | 8.08432 | 65204.409 | 96.44 |
|
|||
|
| ^1Au | 3 | 0.9643522 | 26.24136 | 211650.845 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2302745 | 6.26609 | 50539.407 | 99.45 |
|
|||
|
| ^3Au | 2 | 0.2655499 | 7.22598 | 58281.456 | 99.05 |
|
|||
|
| ^3Au | 3 | 0.7806172 | 21.24168 | 171325.677 | 1.42 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.7045790755
|
|||
|
2 ^1Ag -108.6364405001
|
|||
|
3 ^1Ag -108.5562579863
|
|||
|
1 ^3Ag -108.5026886192
|
|||
|
2 ^3Ag -108.4258559562
|
|||
|
3 ^3Ag -108.2746279492
|
|||
|
1 ^1B3u -108.7554944521
|
|||
|
2 ^1B3u -108.5766149716
|
|||
|
3 ^1B3u -108.5257396429
|
|||
|
1 ^3B3u -108.8275598856
|
|||
|
2 ^3B3u -108.6675416365
|
|||
|
3 ^3B3u -108.6037835720
|
|||
|
1 ^1B2u -108.7554944511
|
|||
|
2 ^1B2u -108.5766149731
|
|||
|
3 ^1B2u -108.5257396426
|
|||
|
1 ^3B2u -108.8275598873
|
|||
|
2 ^3B2u -108.6675416420
|
|||
|
3 ^3B2u -108.6037835614
|
|||
|
1 ^1B1g -108.6364403094
|
|||
|
2 ^1B1g -108.5562584155
|
|||
|
3 ^1B1g -108.5511525459
|
|||
|
1 ^3B1g -108.7051606112
|
|||
|
2 ^3B1g -108.6459928654
|
|||
|
3 ^3B1g -108.5742715052
|
|||
|
1 ^1B1u -108.9238682477
|
|||
|
2 ^1B1u -108.7206270604
|
|||
|
3 ^1B1u -108.4750773116
|
|||
|
1 ^3B1u -109.0472599052
|
|||
|
2 ^3B1u -108.9906874631
|
|||
|
3 ^3B1u -108.6057203729
|
|||
|
1 ^1B2g -108.9432777872
|
|||
|
2 ^1B2g -108.5327102789
|
|||
|
3 ^1B2g -108.4439408825
|
|||
|
1 ^3B2g -108.9916142929
|
|||
|
2 ^3B2g -108.5844750538
|
|||
|
3 ^3B2g -108.4765631133
|
|||
|
1 ^1B3g -108.9432777872
|
|||
|
2 ^1B3g -108.5327102789
|
|||
|
3 ^1B3g -108.4439408825
|
|||
|
1 ^3B3g -108.9916142929
|
|||
|
2 ^3B3g -108.5844750538
|
|||
|
3 ^3B3g -108.4765631133
|
|||
|
1 ^1Au -108.9428686979
|
|||
|
2 ^1Au -108.9238683999
|
|||
|
3 ^1Au -108.2566093332
|
|||
|
1 ^3Au -108.9906870640
|
|||
|
2 ^3Au -108.9554116921
|
|||
|
3 ^3Au -108.4403443210
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.8677295498
|
|||
|
Total RSTAR energy: -109.2209615484
|
|||
|
Total CC3 energy: -109.2410069831
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.4540180 | 12.35446 | 99645.427 | 0.45 |
|
|||
|
| ^1Ag | 2 | 0.5287081 | 14.38688 | 116038.011 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.5753104 | 15.65499 | 126266.034 | 0.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.4567332 | 12.42834 | 100241.350 | 0.14 |
|
|||
|
| ^3Ag | 2 | 0.6371375 | 17.33739 | 139835.506 | 3.73 |
|
|||
|
| ^3Ag | 3 | 0.7818314 | 21.27472 | 171592.167 | 88.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4385874 | 11.93457 | 96258.810 | 49.52 |
|
|||
|
| ^1B3u | 2 | 0.5574503 | 15.16899 | 122346.187 | 0.04 |
|
|||
|
| ^1B3u | 3 | 0.5727224 | 15.58457 | 125698.029 | 38.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3886813 | 10.57656 | 85305.690 | 94.51 |
|
|||
|
| ^3B3u | 2 | 0.4720502 | 12.84514 | 103603.036 | 2.22 |
|
|||
|
| ^3B3u | 3 | 0.5249392 | 14.28432 | 115210.840 | 20.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4385874 | 11.93457 | 96258.810 | 49.52 |
|
|||
|
| ^1B2u | 2 | 0.5574502 | 15.16899 | 122346.181 | 0.04 |
|
|||
|
| ^1B2u | 3 | 0.5727221 | 15.58456 | 125697.972 | 38.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3886813 | 10.57656 | 85305.690 | 94.51 |
|
|||
|
| ^3B2u | 2 | 0.4720502 | 12.84514 | 103603.036 | 2.22 |
|
|||
|
| ^3B2u | 3 | 0.5249392 | 14.28432 | 115210.840 | 20.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5287087 | 14.38690 | 116038.155 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.5753110 | 15.65501 | 126266.179 | 0.13 |
|
|||
|
| ^1B1g | 3 | 0.5988013 | 16.29421 | 131421.700 | 0.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.4567345 | 12.42838 | 100241.641 | 0.14 |
|
|||
|
| ^3B1g | 2 | 0.5081642 | 13.82785 | 111529.145 | 0.40 |
|
|||
|
| ^3B1g | 3 | 0.5549146 | 15.09999 | 121789.666 | 0.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2870199 | 7.81021 | 62993.583 | 96.34 |
|
|||
|
| ^1B1u | 2 | 0.4542179 | 12.35990 | 99689.303 | 96.87 |
|
|||
|
| ^1B1u | 3 | 0.7253396 | 19.73750 | 159193.651 | 90.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1743670 | 4.74477 | 38269.130 | 99.48 |
|
|||
|
| ^3B1u | 2 | 0.2264673 | 6.16249 | 49703.828 | 99.45 |
|
|||
|
| ^3B1u | 3 | 0.6077142 | 16.53674 | 133377.843 | 96.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2739796 | 7.45536 | 60131.570 | 93.08 |
|
|||
|
| ^1B2g | 2 | 0.6683492 | 18.18671 | 146685.685 | 80.72 |
|
|||
|
| ^1B2g | 3 | 0.7158670 | 19.47973 | 157114.635 | 41.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2265399 | 6.16446 | 49719.764 | 98.59 |
|
|||
|
| ^3B2g | 2 | 0.6236886 | 16.97143 | 136883.835 | 97.44 |
|
|||
|
| ^3B2g | 3 | 0.6624863 | 18.02717 | 145398.939 | 18.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2739796 | 7.45536 | 60131.570 | 93.08 |
|
|||
|
| ^1B3g | 2 | 0.6683492 | 18.18671 | 146685.685 | 80.72 |
|
|||
|
| ^1B3g | 3 | 0.7158670 | 19.47973 | 157114.635 | 41.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2265399 | 6.16446 | 49719.764 | 98.59 |
|
|||
|
| ^3B3g | 2 | 0.6236886 | 16.97143 | 136883.835 | 97.44 |
|
|||
|
| ^3B3g | 3 | 0.6624863 | 18.02717 | 145398.939 | 18.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2699103 | 7.34463 | 59238.464 | 97.90 |
|
|||
|
| ^1Au | 2 | 0.2870214 | 7.81025 | 62993.925 | 96.34 |
|
|||
|
| ^1Au | 3 | 0.8521873 | 23.18920 | 187033.493 | 0.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2264649 | 6.16242 | 49703.309 | 99.45 |
|
|||
|
| ^3Au | 2 | 0.2569946 | 6.99318 | 56403.796 | 98.96 |
|
|||
|
| ^3Au | 3 | 0.6949293 | 18.90999 | 152519.355 | 1.09 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.7869890087
|
|||
|
2 ^1Ag -108.7122988984
|
|||
|
3 ^1Ag -108.6656965981
|
|||
|
1 ^3Ag -108.7842737828
|
|||
|
2 ^3Ag -108.6038695316
|
|||
|
3 ^3Ag -108.4591755360
|
|||
|
1 ^1B3u -108.8024195701
|
|||
|
2 ^1B3u -108.6835567318
|
|||
|
3 ^1B3u -108.6682846154
|
|||
|
1 ^3B3u -108.8523256575
|
|||
|
2 ^3B3u -108.7689568152
|
|||
|
3 ^3B3u -108.7160677685
|
|||
|
1 ^1B2u -108.8024195693
|
|||
|
2 ^1B2u -108.6835567617
|
|||
|
3 ^1B2u -108.6682848762
|
|||
|
1 ^3B2u -108.8523256575
|
|||
|
2 ^3B2u -108.7689568157
|
|||
|
3 ^3B2u -108.7160677656
|
|||
|
1 ^1B1g -108.7122982417
|
|||
|
2 ^1B1g -108.6656959363
|
|||
|
3 ^1B1g -108.6422056523
|
|||
|
1 ^3B1g -108.7842724550
|
|||
|
2 ^3B1g -108.7328428038
|
|||
|
3 ^3B1g -108.6860924304
|
|||
|
1 ^1B1u -108.9539870982
|
|||
|
2 ^1B1u -108.7867890923
|
|||
|
3 ^1B1u -108.5156673342
|
|||
|
1 ^3B1u -109.0666399963
|
|||
|
2 ^3B1u -109.0145396795
|
|||
|
3 ^3B1u -108.6332928112
|
|||
|
1 ^1B2g -108.9670273868
|
|||
|
2 ^1B2g -108.5726578176
|
|||
|
3 ^1B2g -108.5251400264
|
|||
|
1 ^3B2g -109.0144670680
|
|||
|
2 ^3B2g -108.6173183358
|
|||
|
3 ^3B2g -108.5785206661
|
|||
|
1 ^1B3g -108.9670273868
|
|||
|
2 ^1B3g -108.5726578176
|
|||
|
3 ^1B3g -108.5251400264
|
|||
|
1 ^3B3g -109.0144670680
|
|||
|
2 ^3B3g -108.6173183358
|
|||
|
3 ^3B3g -108.5785206661
|
|||
|
1 ^1Au -108.9710966789
|
|||
|
2 ^1Au -108.9539855377
|
|||
|
3 ^1Au -108.3888196790
|
|||
|
1 ^3Au -109.0145420414
|
|||
|
2 ^3Au -108.9840123750
|
|||
|
3 ^3Au -108.5460776607
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1389.514 277.529
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:14:40 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 23 minutes 10 seconds
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Total wall time used in DALTON: 4 minutes 38 seconds
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Date and time (Linux) : Wed Oct 9 09:14:40 2019
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Host name : nazare020.cluster
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