18924 lines
870 KiB
Plaintext
18924 lines
870 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 23:43:39 2020
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Host name : nazare080.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-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-pVQZ
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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 2.800
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.40000000 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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||
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
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||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
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||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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 1.4000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
|
||
|
||
|
||
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: 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 15.371340 0.000000 1.000000 0.000000
|
||
IC 15.371340 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 32878.01 MHz ( 1.096692 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 17.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
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: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.40 seconds
|
||
Total CPU time used in HERMIT: 2.59 seconds
|
||
Total wall time used in HERMIT: 0.65 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
|
||
-15.672362 -1.218616 -0.531942
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.590755
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.590755
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.673619 -0.856611 -0.324449
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.426645
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.426645
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:43:40 2020
|
||
Host name : nazare080.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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** 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 )
|
||
CPU time used in FORMSUP is 0.20 seconds
|
||
WALL time used in FORMSUP is 0.20 seconds
|
||
@ 1 -108.576140259 1.91D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012957
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.719171320 3.29D-01 -1.43D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010622
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.724622835 7.59D-02 -5.45D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011918
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.725162779 1.57D-02 -5.40D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011320
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.725189117 3.39D-03 -2.63D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011435
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.725190448 5.14D-04 -1.33D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011399
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.725190474 5.22D-05 -2.67D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011402
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.725190475 8.43D-06 -3.11D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011401
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.725190475 9.23D-07 -9.02D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.725190474799 9.23D-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 -15.78463496 -1.24315494 -0.58436673 0.26755143 0.40946533
|
||
0.77599448 1.13189966 1.25683483 1.59057509 2.44157782
|
||
2.81266039 2.92839397 2.96279463 3.21200800 4.05158262
|
||
6.39109759 6.67535972 7.09225337 7.11039064 8.76398847
|
||
8.79233673 8.86821984 9.40488111
|
||
|
||
2 B3u -0.49370561 0.37684903 0.90823522 1.36147032 2.49597220
|
||
2.53211630 3.13827972 3.31412897 6.82033537 6.90793312
|
||
8.61805694 8.70510364 9.00075285 9.40731914 10.78400087
|
||
25.84141458
|
||
|
||
3 B2u -0.49370561 0.37684903 0.90823522 1.36147032 2.49597220
|
||
2.53211630 3.13827972 3.31412897 6.82033537 6.90793312
|
||
8.61805694 8.70510364 9.00075285 9.40731914 10.78400087
|
||
25.84141458
|
||
|
||
4 B1g 0.77599448 2.44157782 2.92839397 6.67535972 7.09225337
|
||
8.76398847 8.86821984 10.53863248
|
||
|
||
5 B1u -15.78382503 -0.88828528 0.23838142 0.41727799 0.57716632
|
||
1.04982109 1.22342607 1.41427707 2.69181272 2.89699952
|
||
3.03863082 3.11123940 3.27317302 4.55053957 5.23087483
|
||
6.82937476 7.14996617 7.86907667 7.97813850 8.85971600
|
||
9.11784741 9.28062153
|
||
|
||
6 B2g 0.00692983 0.46775817 1.33715551 1.56352046 2.78400917
|
||
3.15443861 3.31317288 4.09298854 7.37518759 8.38696838
|
||
8.62132433 8.81467985 9.23822981 10.42682558 13.86482093
|
||
26.07325826
|
||
|
||
7 B3g 0.00692983 0.46775817 1.33715551 1.56352046 2.78400917
|
||
3.15443861 3.31317288 4.09298854 7.37518759 8.38696838
|
||
8.62132433 8.81467985 9.23822981 10.42682558 13.86482093
|
||
26.07325826
|
||
|
||
8 Au 1.04982109 3.03863082 3.27317302 7.14996617 7.97813850
|
||
9.11784741 9.28062153 11.13397921
|
||
|
||
E(LUMO) : 0.00692983 au (symmetry 6)
|
||
- E(HOMO) : -0.49370561 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.50063545 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.553 0.293
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.725190474799
|
||
@ Nuclear repulsion: 17.500000000000
|
||
@ Electronic energy: -126.225190474799
|
||
|
||
@ Final gradient norm: 0.000000922762
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:43:40 2020
|
||
Host name : nazare080.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 -0.0070 0.0035 0.0906 -0.0098 0.0000 0.2226
|
||
2 N :s 0.0052 0.6399 0.2175 0.0878 -0.0264 0.0000 1.3153
|
||
3 N :s 0.0014 0.0066 -0.0121 -0.7875 0.1458 0.0000 -1.9654
|
||
4 N :s -0.0058 -0.0188 0.0165 -0.2374 0.0941 -0.0000 1.5596
|
||
5 N :s -0.0028 -0.0710 0.1396 3.2226 -0.3294 -0.0000 3.8059
|
||
6 N :pz -0.0095 -0.1679 0.6716 -0.1123 -0.2148 0.0000 0.0422
|
||
7 N :pz 0.0052 0.0004 -0.0100 0.1108 0.8605 -0.0000 -0.3329
|
||
8 N :pz 0.0055 0.0159 -0.0153 -0.5321 -3.6877 0.0000 1.3185
|
||
9 N :pz 0.0023 0.0278 -0.0376 0.1739 1.6030 -0.0000 -0.5629
|
||
10 N :dxx -0.0006 0.0011 0.0010 -0.0300 0.0035 0.0799 -0.0801
|
||
11 N :dyy -0.0006 0.0011 0.0010 -0.0300 0.0035 -0.0799 -0.0801
|
||
12 N :dzz -0.0009 0.0033 -0.0020 -0.0302 0.0044 0.0000 -0.0422
|
||
13 N :dxx 0.0016 -0.0056 0.0009 -0.0522 -0.0022 -0.3576 -0.0962
|
||
14 N :dyy 0.0016 -0.0056 0.0009 -0.0522 -0.0022 0.3576 -0.0962
|
||
15 N :dzz 0.0029 0.0034 -0.0116 -0.0640 0.0474 -0.0000 -0.2462
|
||
16 N :dxx 0.0004 -0.0008 -0.0071 -0.5836 0.1354 0.3540 -1.3583
|
||
17 N :dyy 0.0004 -0.0008 -0.0071 -0.5836 0.1354 -0.3540 -1.3583
|
||
18 N :dzz 0.0004 0.0099 -0.0207 -0.5925 0.0981 0.0000 -1.0066
|
||
19 N :fxxz -0.0003 -0.0000 0.0000 0.0037 0.0236 -0.0008 -0.0068
|
||
20 N :fyyz -0.0003 -0.0000 0.0000 0.0037 0.0236 0.0008 -0.0068
|
||
21 N :fzzz -0.0002 -0.0007 0.0008 0.0037 0.0185 0.0000 -0.0051
|
||
22 N :fxxz -0.0002 0.0005 -0.0018 0.0502 0.3988 -0.0018 -0.1492
|
||
23 N :fyyz -0.0002 0.0005 -0.0018 0.0502 0.3988 0.0018 -0.1492
|
||
24 N :fzzz -0.0003 -0.0026 0.0011 0.0582 0.3973 -0.0000 -0.1436
|
||
25 N :g500 -0.0002 0.0005 -0.0000 -0.0090 0.0017 0.0338 -0.0255
|
||
26 N :g500 -0.0003 0.0009 -0.0001 -0.0180 0.0033 0.0000 -0.0510
|
||
27 N :g500 -0.0005 0.0007 0.0002 -0.0172 0.0039 0.0335 -0.0400
|
||
28 N :g500 -0.0002 0.0005 -0.0000 -0.0090 0.0017 -0.0338 -0.0255
|
||
29 N :g500 -0.0005 0.0007 0.0002 -0.0172 0.0039 -0.0335 -0.0400
|
||
30 N :g500 -0.0003 0.0007 -0.0003 -0.0086 0.0008 0.0000 -0.0125
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0812 -0.0372 0.0000 -0.0021 0.0000 0.4148
|
||
2 N :s -0.5401 -0.2378 0.0000 0.2482 0.0000 0.9584
|
||
3 N :s 0.6466 0.5590 0.0000 0.3657 -0.0000 -5.2592
|
||
4 N :s -1.3094 -1.7394 -0.0000 -1.2529 0.0000 8.3267
|
||
5 N :s -0.4718 0.1088 -0.0000 0.4237 0.0000 3.0496
|
||
6 N :pz -0.3790 0.5516 -0.0000 -0.5203 0.0000 -0.0738
|
||
7 N :pz -1.4977 2.2599 -0.0000 -0.0768 0.0000 -0.1274
|
||
8 N :pz 6.5011 -8.5325 -0.0000 0.8585 -0.0000 0.3342
|
||
9 N :pz -1.2942 0.4391 -0.0000 -0.3100 -0.0000 -0.0582
|
||
10 N :dxx -0.0042 -0.0189 0.0423 -0.0390 -0.1842 -0.1706
|
||
11 N :dyy -0.0042 -0.0189 -0.0423 -0.0390 0.1842 -0.1706
|
||
12 N :dzz 0.0716 0.0692 -0.0000 0.0863 -0.0000 -0.1547
|
||
13 N :dxx 0.1557 0.1870 -0.2610 0.4565 1.2794 -0.3371
|
||
14 N :dyy 0.1557 0.1870 0.2610 0.4565 -1.2794 -0.3371
|
||
15 N :dzz -0.1623 -0.1973 -0.0000 -0.7767 0.0000 -0.5179
|
||
16 N :dxx 0.0391 -0.0444 0.1064 -0.2800 -0.2765 -1.4474
|
||
17 N :dyy 0.0391 -0.0444 -0.1064 -0.2800 0.2765 -1.4474
|
||
18 N :dzz 0.7983 0.6697 0.0000 0.4384 -0.0000 -1.4721
|
||
19 N :fxxz -0.0405 0.0518 -0.0321 -0.0041 -0.0062 0.0022
|
||
20 N :fyyz -0.0405 0.0518 0.0321 -0.0041 0.0062 0.0022
|
||
21 N :fzzz -0.0319 0.0449 0.0000 0.0041 -0.0000 0.0054
|
||
22 N :fxxz -0.6874 1.0014 0.3240 -0.0742 0.0557 -0.0770
|
||
23 N :fyyz -0.6874 1.0014 -0.3240 -0.0742 -0.0557 -0.0770
|
||
24 N :fzzz -0.7045 1.0234 0.0000 -0.0115 0.0000 0.0081
|
||
25 N :g500 -0.0020 -0.0067 0.0196 -0.0179 -0.0890 -0.0562
|
||
26 N :g500 -0.0040 -0.0135 0.0000 -0.0358 -0.0000 -0.1124
|
||
27 N :g500 0.0155 0.0187 0.0183 0.0084 -0.0838 -0.1057
|
||
28 N :g500 -0.0020 -0.0067 -0.0196 -0.0179 0.0890 -0.0562
|
||
29 N :g500 0.0155 0.0187 -0.0183 0.0084 0.0838 -0.1057
|
||
30 N :g500 0.0232 0.0250 0.0000 0.0386 -0.0000 -0.0508
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6175 0.3404 0.1674 -0.7934 0.2210 -0.0000 -0.7186
|
||
2 N :px -0.0011 -0.8127 -0.1714 -2.3217 -0.2343 0.0000 2.0785
|
||
3 N :px -0.0361 3.5375 0.7747 9.5095 1.0431 0.0000 -9.1244
|
||
4 N :px 0.0333 -1.1858 -0.1449 -0.8049 -0.1839 0.0000 0.8130
|
||
5 N :dxz -0.0042 -0.0184 0.1405 -0.0022 -0.2454 -0.0000 -0.0569
|
||
6 N :dxz -0.0070 0.0751 -0.5907 0.0254 1.6556 0.0000 0.4552
|
||
7 N :dxz -0.0296 -0.0485 0.6904 0.0916 -0.4457 -0.0000 -0.1482
|
||
8 N :fxxx 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 0.0159 0.0768
|
||
9 N :fxyy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 -0.0476 0.0768
|
||
10 N :fxzz 0.0010 -0.0200 -0.0081 -0.0533 0.0089 0.0000 0.0809
|
||
11 N :fxxx 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 -0.1470 1.3275
|
||
12 N :fxyy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 0.4409 1.3275
|
||
13 N :fxzz 0.0080 -0.3814 -0.0616 -1.0783 -0.4243 -0.0000 1.2681
|
||
14 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 0.0021 -0.0298
|
||
15 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 -0.0063 -0.0298
|
||
16 N :g500 -0.0012 -0.0090 0.0569 -0.0040 -0.1203 -0.0000 -0.0243
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.0320 -0.2766 -0.0000 -4.1272
|
||
2 N :px -0.2560 -0.1062 0.0000 0.5925
|
||
3 N :px 0.9875 1.1685 0.0000 5.2893
|
||
4 N :px -0.0365 -0.0126 0.0000 0.8354
|
||
5 N :dxz -0.2336 -0.1772 -0.0000 0.2197
|
||
6 N :dxz 1.7385 1.2285 0.0000 -0.8670
|
||
7 N :dxz -0.5035 -0.1425 -0.0000 0.0713
|
||
8 N :fxxx -0.0015 -0.0385 -0.0037 0.1550
|
||
9 N :fxyy -0.0015 -0.0385 0.0111 0.1550
|
||
10 N :fxzz -0.0364 0.1181 0.0000 0.0441
|
||
11 N :fxxx -0.2556 -0.1300 -0.0064 -0.5288
|
||
12 N :fxyy -0.2556 -0.1300 0.0193 -0.5288
|
||
13 N :fxzz 0.1838 -0.2029 -0.0000 -0.4676
|
||
14 N :g500 -0.1149 0.0245 -0.1417 0.0895
|
||
15 N :g500 -0.1149 0.0245 0.4250 0.0895
|
||
16 N :g500 -0.0897 -0.3154 -0.0000 0.0875
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6175 0.3404 0.1674 -0.7934 0.2210 -0.0000 -0.7186
|
||
2 N :py -0.0011 -0.8127 -0.1714 -2.3217 -0.2343 0.0000 2.0785
|
||
3 N :py -0.0361 3.5375 0.7747 9.5095 1.0431 0.0000 -9.1244
|
||
4 N :py 0.0333 -1.1858 -0.1449 -0.8049 -0.1839 0.0000 0.8130
|
||
5 N :dyz -0.0042 -0.0184 0.1405 -0.0022 -0.2454 -0.0000 -0.0569
|
||
6 N :dyz -0.0070 0.0751 -0.5907 0.0254 1.6556 0.0000 0.4552
|
||
7 N :dyz -0.0296 -0.0485 0.6904 0.0916 -0.4457 -0.0000 -0.1482
|
||
8 N :fxxy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 -0.0476 0.0768
|
||
9 N :fyyy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 0.0159 0.0768
|
||
10 N :fyzz 0.0010 -0.0200 -0.0081 -0.0533 0.0089 0.0000 0.0809
|
||
11 N :fxxy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 0.4409 1.3275
|
||
12 N :fyyy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 -0.1470 1.3275
|
||
13 N :fyzz 0.0080 -0.3814 -0.0616 -1.0783 -0.4243 -0.0000 1.2681
|
||
14 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 -0.0063 -0.0298
|
||
15 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 0.0021 -0.0298
|
||
16 N :g500 -0.0012 -0.0090 0.0569 -0.0040 -0.1203 -0.0000 -0.0243
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.0320 -0.2766 -0.0000 -4.1272
|
||
2 N :py -0.2560 -0.1062 0.0000 0.5925
|
||
3 N :py 0.9875 1.1685 0.0000 5.2893
|
||
4 N :py -0.0365 -0.0126 0.0000 0.8354
|
||
5 N :dyz -0.2336 -0.1772 -0.0000 0.2197
|
||
6 N :dyz 1.7385 1.2285 0.0000 -0.8670
|
||
7 N :dyz -0.5035 -0.1425 -0.0000 0.0713
|
||
8 N :fxxy -0.0015 -0.0385 0.0111 0.1550
|
||
9 N :fyyy -0.0015 -0.0385 -0.0037 0.1550
|
||
10 N :fyzz -0.0364 0.1181 0.0000 0.0441
|
||
11 N :fxxy -0.2556 -0.1300 0.0193 -0.5288
|
||
12 N :fyyy -0.2556 -0.1300 -0.0064 -0.5288
|
||
13 N :fyzz 0.1838 -0.2029 -0.0000 -0.4676
|
||
14 N :g500 -0.1149 0.0245 0.4250 0.0895
|
||
15 N :g500 -0.1149 0.0245 -0.1417 0.0895
|
||
16 N :g500 -0.0897 -0.3154 -0.0000 0.0875
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1599 0.0845 0.3685 -0.1836 0.0000 -0.6332 2.3699
|
||
2 N :dxy -0.7152 -0.5221 -2.5587 0.6928 -0.0000 2.2789 -8.7512
|
||
3 N :dxy 0.7079 0.2128 0.5530 -0.0416 0.0000 -0.2098 0.6737
|
||
4 N :fxyz -0.0016 -0.0643 0.0123 -0.0295 -0.0000 0.7968 0.2228
|
||
5 N :fxyz -0.0036 0.6480 -0.1114 0.0899 0.0000 -0.3227 -0.1045
|
||
6 N :g500 0.0677 0.0392 0.1779 -0.1485 0.2037 -0.2266 0.8729
|
||
7 N :g500 0.0677 0.0392 0.1779 -0.1485 -0.2037 -0.2266 0.8729
|
||
8 N :g500 0.0670 0.0365 0.1677 0.3604 0.0000 -0.2399 0.9281
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3261
|
||
2 N :dxy 14.0560
|
||
3 N :dxy -0.7492
|
||
5 N :fxyz 0.0134
|
||
6 N :g500 -1.5550
|
||
7 N :g500 -1.5550
|
||
8 N :g500 -1.5787
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7088 -0.0026 0.0284 -0.0688 0.0685 -0.0000 0.1649
|
||
2 N :s 0.0049 0.6959 -0.2362 -0.3724 0.0162 -0.0000 0.9113
|
||
3 N :s 0.0014 0.0127 -0.1068 0.4940 -1.1045 0.0000 -0.9922
|
||
4 N :s -0.0045 0.0126 -0.1913 0.6921 -1.4098 0.0000 -0.4419
|
||
5 N :s -0.0030 -0.0119 -1.6205 -2.9751 13.5952 -0.0000 0.7526
|
||
6 N :pz -0.0092 0.2180 0.3764 0.6727 0.2957 -0.0000 0.6782
|
||
7 N :pz 0.0061 -0.0031 0.1294 -0.0949 -0.2575 0.0000 0.2361
|
||
8 N :pz 0.0012 -0.0185 -0.4343 0.3345 0.8529 -0.0000 -0.2442
|
||
9 N :pz 0.0021 -0.0189 1.8766 -0.3895 -4.9823 0.0000 1.3319
|
||
10 N :dxx -0.0006 0.0023 -0.0077 0.0170 -0.0341 0.0808 -0.0356
|
||
11 N :dyy -0.0006 0.0023 -0.0077 0.0170 -0.0341 -0.0808 -0.0356
|
||
12 N :dzz -0.0009 0.0017 -0.0170 0.0316 -0.0094 0.0000 -0.0836
|
||
13 N :dxx 0.0015 -0.0015 -0.0254 0.0439 -0.0471 -0.3608 -0.1257
|
||
14 N :dyy 0.0015 -0.0015 -0.0254 0.0439 -0.0471 0.3608 -0.1257
|
||
15 N :dzz 0.0032 -0.0067 0.0549 -0.0027 -0.1774 -0.0000 0.1235
|
||
16 N :dxx 0.0005 0.0045 -0.0504 0.4113 -1.1434 0.4677 -0.6307
|
||
17 N :dyy 0.0005 0.0045 -0.0504 0.4113 -1.1434 -0.4677 -0.6307
|
||
18 N :dzz 0.0011 0.0014 -0.3239 0.7427 -0.5232 0.0000 -1.8809
|
||
19 N :fxxz -0.0002 0.0001 0.0062 -0.0056 -0.0082 0.0002 0.0142
|
||
20 N :fyyz -0.0002 0.0001 0.0062 -0.0056 -0.0082 -0.0002 0.0142
|
||
22 N :fxxz 0.0002 0.0008 0.0634 -0.0504 -0.0993 0.0032 0.1303
|
||
23 N :fyyz 0.0002 0.0008 0.0634 -0.0504 -0.0993 -0.0032 0.1303
|
||
24 N :fzzz 0.0000 0.0009 0.1013 -0.0886 -0.1891 0.0000 0.2654
|
||
25 N :g500 -0.0001 0.0005 -0.0006 0.0044 -0.0131 0.0329 -0.0073
|
||
26 N :g500 -0.0003 0.0009 -0.0011 0.0088 -0.0262 0.0000 -0.0145
|
||
27 N :g500 -0.0004 0.0010 -0.0062 0.0138 -0.0165 0.0336 -0.0335
|
||
28 N :g500 -0.0001 0.0005 -0.0006 0.0044 -0.0131 -0.0329 -0.0073
|
||
29 N :g500 -0.0004 0.0010 -0.0062 0.0138 -0.0165 -0.0336 -0.0335
|
||
30 N :g500 -0.0003 0.0006 -0.0087 0.0120 0.0039 0.0000 -0.0373
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1717 0.0410 0.0323 0.0000 0.3967
|
||
2 N :s 1.0761 0.2197 0.1227 0.0000 0.9176
|
||
3 N :s -2.4655 -1.0045 1.9093 -0.0000 -6.1299
|
||
4 N :s 1.2555 -1.2669 -3.9955 0.0000 8.6349
|
||
5 N :s 13.9047 1.0095 -7.0154 0.0000 8.8665
|
||
6 N :pz -0.2971 -0.2509 -0.5289 0.0000 -0.1854
|
||
7 N :pz -0.1750 -4.5977 0.1324 -0.0000 0.3351
|
||
8 N :pz -0.0878 19.4165 1.0886 0.0000 -2.1323
|
||
9 N :pz -4.1585 0.0382 3.0457 -0.0000 -1.6566
|
||
10 N :dxx -0.0741 -0.0059 0.0240 -0.1518 -0.1688
|
||
11 N :dyy -0.0741 -0.0059 0.0240 0.1518 -0.1688
|
||
12 N :dzz -0.0127 -0.0539 -0.0768 -0.0000 -0.1582
|
||
13 N :dxx -0.1207 -0.1294 -0.0645 1.1379 -0.4097
|
||
14 N :dyy -0.1207 -0.1294 -0.0645 -1.1379 -0.4097
|
||
15 N :dzz -0.3907 0.1362 0.8422 0.0000 -0.5947
|
||
16 N :dxx -2.0470 -0.6516 0.9751 -0.3331 -2.1542
|
||
17 N :dyy -2.0470 -0.6516 0.9751 0.3331 -2.1542
|
||
18 N :dzz -0.4243 -2.3912 -1.2464 -0.0000 -1.3942
|
||
19 N :fxxz -0.0071 -0.1026 0.0283 0.0061 0.0168
|
||
20 N :fyyz -0.0071 -0.1026 0.0283 -0.0061 0.0168
|
||
21 N :fzzz 0.0041 -0.0858 -0.0004 -0.0000 0.0186
|
||
22 N :fxxz -0.0553 -1.6915 0.1962 -0.0763 0.2508
|
||
23 N :fyyz -0.0553 -1.6915 0.1962 0.0763 0.2508
|
||
24 N :fzzz -0.2201 -2.0202 0.6828 -0.0000 0.1440
|
||
25 N :g500 -0.0285 -0.0045 0.0240 -0.0711 -0.0590
|
||
26 N :g500 -0.0571 -0.0089 0.0479 -0.0000 -0.1181
|
||
27 N :g500 -0.0351 -0.0160 -0.0011 -0.0770 -0.1148
|
||
28 N :g500 -0.0285 -0.0045 0.0240 0.0711 -0.0590
|
||
29 N :g500 -0.0351 -0.0160 -0.0011 0.0770 -0.1148
|
||
30 N :g500 0.0078 -0.0199 -0.0663 -0.0000 -0.0435
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6733 -0.4188 0.4684 -0.5746 0.0000 -0.4355 0.5917
|
||
2 N :px 0.0625 0.9156 1.0329 -2.6789 -0.0000 1.3721 -2.3897
|
||
3 N :px -0.3029 -3.9623 -4.2724 10.9149 -0.0000 -6.0599 10.1803
|
||
4 N :px 0.3056 1.9941 1.3131 -0.8102 -0.0000 1.1323 -0.6027
|
||
5 N :dxz 0.0001 -0.0129 -0.1227 -0.0755 0.0000 -0.1440 -0.1061
|
||
6 N :dxz 0.0132 0.0767 0.5492 0.3599 -0.0000 1.3542 1.0487
|
||
7 N :dxz 0.0099 -0.0764 -1.3645 -1.0612 -0.0000 -1.0666 -1.2198
|
||
8 N :fxxx 0.0022 0.0232 0.0277 -0.0587 0.0154 0.0560 -0.0679
|
||
9 N :fxyy 0.0022 0.0232 0.0277 -0.0587 -0.0462 0.0560 -0.0679
|
||
10 N :fxzz 0.0014 0.0225 0.0154 -0.0655 0.0000 0.0290 -0.0991
|
||
11 N :fxxx 0.0335 0.4178 0.4747 -1.1895 -0.1575 0.8458 -1.3988
|
||
12 N :fxyy 0.0335 0.4178 0.4747 -1.1895 0.4724 0.8458 -1.3988
|
||
13 N :fxzz 0.0317 0.4320 0.5491 -1.1748 0.0000 1.1135 -1.0292
|
||
14 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 -0.0017 -0.0582 -0.0408
|
||
15 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 0.0052 -0.0582 -0.0408
|
||
16 N :g500 -0.0005 -0.0079 -0.0527 -0.0287 0.0000 -0.0849 -0.0583
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.1589 0.0000 0.9305
|
||
2 N :px -0.6694 0.0000 -0.0785
|
||
3 N :px 2.7876 -0.0000 -1.3463
|
||
4 N :px 0.2128 -0.0000 -0.4482
|
||
5 N :dxz -0.0387 0.0000 0.8201
|
||
6 N :dxz -0.2109 -0.0000 -2.2990
|
||
7 N :dxz -1.2564 0.0000 0.7574
|
||
8 N :fxxx 0.0059 0.0112 -0.0127
|
||
9 N :fxyy 0.0059 -0.0337 -0.0127
|
||
10 N :fxzz -0.0707 -0.0000 -0.1122
|
||
11 N :fxxx -0.3923 0.0034 0.1324
|
||
12 N :fxyy -0.3923 -0.0101 0.1324
|
||
13 N :fxzz 0.6639 0.0000 -0.1341
|
||
14 N :g500 -0.0211 -0.1467 0.0663
|
||
15 N :g500 -0.0211 0.4402 0.0663
|
||
16 N :g500 -0.0044 0.0000 0.4342
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6733 -0.4188 0.4684 -0.5746 0.0000 -0.4355 0.5917
|
||
2 N :py 0.0625 0.9156 1.0329 -2.6789 0.0000 1.3721 -2.3897
|
||
3 N :py -0.3029 -3.9623 -4.2724 10.9149 -0.0000 -6.0599 10.1803
|
||
4 N :py 0.3056 1.9941 1.3131 -0.8102 0.0000 1.1323 -0.6027
|
||
5 N :dyz 0.0001 -0.0129 -0.1227 -0.0755 0.0000 -0.1440 -0.1061
|
||
6 N :dyz 0.0132 0.0767 0.5492 0.3599 -0.0000 1.3542 1.0487
|
||
7 N :dyz 0.0099 -0.0764 -1.3645 -1.0612 0.0000 -1.0666 -1.2198
|
||
8 N :fxxy 0.0022 0.0232 0.0277 -0.0587 -0.0462 0.0560 -0.0679
|
||
9 N :fyyy 0.0022 0.0232 0.0277 -0.0587 0.0154 0.0560 -0.0679
|
||
10 N :fyzz 0.0014 0.0225 0.0154 -0.0655 0.0000 0.0290 -0.0991
|
||
11 N :fxxy 0.0335 0.4178 0.4747 -1.1895 0.4724 0.8458 -1.3988
|
||
12 N :fyyy 0.0335 0.4178 0.4747 -1.1895 -0.1575 0.8458 -1.3988
|
||
13 N :fyzz 0.0317 0.4320 0.5491 -1.1748 0.0000 1.1135 -1.0292
|
||
14 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 0.0052 -0.0582 -0.0408
|
||
15 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 -0.0017 -0.0582 -0.0408
|
||
16 N :g500 -0.0005 -0.0079 -0.0527 -0.0287 0.0000 -0.0849 -0.0583
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.1589 -0.0000 0.9305
|
||
2 N :py -0.6694 0.0000 -0.0785
|
||
3 N :py 2.7876 0.0000 -1.3463
|
||
4 N :py 0.2128 -0.0000 -0.4482
|
||
5 N :dyz -0.0387 0.0000 0.8201
|
||
6 N :dyz -0.2109 -0.0000 -2.2990
|
||
7 N :dyz -1.2564 0.0000 0.7574
|
||
8 N :fxxy 0.0059 -0.0337 -0.0127
|
||
9 N :fyyy 0.0059 0.0112 -0.0127
|
||
10 N :fyzz -0.0707 -0.0000 -0.1122
|
||
11 N :fxxy -0.3923 -0.0101 0.1324
|
||
12 N :fyyy -0.3923 0.0034 0.1324
|
||
13 N :fyzz 0.6639 -0.0000 -0.1341
|
||
14 N :g500 -0.0211 0.4402 0.0663
|
||
15 N :g500 -0.0211 -0.1467 0.0663
|
||
16 N :g500 -0.0044 0.0000 0.4342
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1617 0.3036 -0.0717 0.0000 0.4505 -0.1852 1.8036
|
||
2 N :dxy -0.7216 -2.2758 0.5247 -0.0000 -1.7753 0.5894 -5.2972
|
||
3 N :dxy 0.9354 0.6662 -0.4442 0.0000 0.2293 -0.2265 0.6022
|
||
4 N :fxyz 0.0005 -0.0123 -0.0790 -0.0000 -0.2325 -0.8311 -0.0402
|
||
5 N :fxyz 0.0064 0.1527 0.9187 0.0000 -0.0712 0.5921 0.0618
|
||
6 N :g500 0.0658 0.1421 -0.0333 0.2045 0.1045 -0.0238 0.5066
|
||
7 N :g500 0.0658 0.1421 -0.0333 -0.2045 0.1045 -0.0238 0.5066
|
||
8 N :g500 0.0672 0.1541 -0.0175 0.0000 0.6481 -0.2361 0.3872
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.1200
|
||
2 N :dxy 17.0407
|
||
3 N :dxy -1.1578
|
||
4 N :fxyz -0.0173
|
||
5 N :fxyz -0.0173
|
||
6 N :g500 -1.8568
|
||
7 N :g500 -1.8568
|
||
8 N :g500 -1.7914
|
||
|
||
Total CPU time used in SIRIUS : 0.60 seconds
|
||
Total wall time used in SIRIUS : 0.31 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:43:40 2020
|
||
Host name : nazare080.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 -15.7846
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7838
|
||
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 : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2751385400737973
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2731737275041581
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2994576960211077
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3073507480779654
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3074094783055870
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3074429726207484
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3074573669579195
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3074629172783432
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3074642074792848
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3074635777460912
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3074636516460885
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3074635606164691
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3074635567153052
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.307463556715
|
||
Final 2-norm of the CC vector function: 9.97428146D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
|
||
Total MP2 energy: -109.2751385401
|
||
|
||
Total CC2 energy: -109.3074635567
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5425901838 14.7646299593
|
||
2 0.6435926614 17.5130471830
|
||
3 0.6505749753 17.7030456095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.764873372939775
|
||
@@ 1 2 -108.663870895353568
|
||
@@ 1 3 -108.656888581442573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6932 %
|
||
|
||
Double Excitation Contribution : 7.3068 %
|
||
|
||
||T1||/||T2|| : 3.5617
|
||
|
||
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 | 28 | | 0.944948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | 0.061884 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116963 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.192555
|
||
|
||
Printed all double excitations greater than 0.054062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9236 %
|
||
|
||
Double Excitation Contribution : 7.0764 %
|
||
|
||
||T1||/||T2|| : 3.6237
|
||
|
||
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 | 55 | | -0.675398 |
|
||
| 3 3 | 1 1 | 70 | | 0.675398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.109365 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.089170 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.109365 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.089170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192794
|
||
|
||
Printed all double excitations greater than 0.053203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3479 %
|
||
|
||
Double Excitation Contribution : 9.6521 %
|
||
|
||
||T1||/||T2|| : 3.0595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.439457 |
|
||
| 2 2 | 1 1 | 55 | | 0.533184 |
|
||
| 3 3 | 1 1 | 70 | | 0.533184 |
|
||
| 5 5 | 1 1 | 85 | | 0.345020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.087654 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.070199 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.146956 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.087654 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.070199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.190103
|
||
|
||
Printed all double excitations greater than 0.062136
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5202510371 14.1567508574
|
||
2 0.6127302986 16.6732395720
|
||
3 0.6411901029 17.4476702405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.787212519569223
|
||
@@ 1 2 -108.694733258127258
|
||
@@ 1 3 -108.666273453855567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9723 % / 1.6555 %
|
||
|
||
||T1||/||T2|| : 6.0872
|
||
|
||
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 | 28 | | 0.962178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.044025 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.044025 |
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.036958 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.057330 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.057330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197355
|
||
|
||
|
||
Printed all double excitations greater than 0.032421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1681 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3431 % / 1.4888 %
|
||
|
||
||T1||/||T2|| : 5.8576
|
||
|
||
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 | 55 | | -0.447193 |
|
||
| 3 3 | 1 1 | 70 | | -0.447193 |
|
||
| 5 5 | 1 1 | 85 | | 0.666000 |
|
||
| 5 5 | 2 1 | 86 | | 0.269174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.036847 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.047448 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.048823 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.036847 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.047448 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.048823 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.047012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.197148
|
||
|
||
|
||
Printed all double excitations greater than 0.033656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3561 % / 1.9624 %
|
||
|
||
||T1||/||T2|| : 6.4908
|
||
|
||
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 | 55 | | -0.692263 |
|
||
| 3 3 | 1 1 | 70 | | 0.692263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | -0.030625 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.093166 |
|
||
| 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | -0.037919 |
|
||
| 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | -0.037919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197668
|
||
|
||
|
||
Printed all double excitations greater than 0.030454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4577589149 12.4562537090
|
||
2 0.5718400273 15.5605586897
|
||
3 0.6266188387 17.0511659739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.849704641812579
|
||
@@ 2 2 -108.735623529407405
|
||
@@ 2 3 -108.680844717983504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9059 %
|
||
|
||
Double Excitation Contribution : 17.0941 %
|
||
|
||
||T1||/||T2|| : 2.2023
|
||
|
||
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 | 66 | | 0.882610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.189843 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.130681 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | 0.097256 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.096968 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.232000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.182105
|
||
|
||
Printed all double excitations greater than 0.082690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8653 %
|
||
|
||
Double Excitation Contribution : 4.1347 %
|
||
|
||
||T1||/||T2|| : 4.8152
|
||
|
||
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 | 31 | | 0.971643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.070126 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050421 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.047563 |
|
||
| 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.042257 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.054723 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | 0.051762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195822
|
||
|
||
Printed all double excitations greater than 0.040668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9730 %
|
||
|
||
Double Excitation Contribution : 7.0270 %
|
||
|
||
||T1||/||T2|| : 3.6374
|
||
|
||
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 | 16 | | 0.927774 |
|
||
| 6 5 | 1 1 | 66 | | 0.220351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.076147 |
|
||
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.066777 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.100557 |
|
||
| 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | 0.063120 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.102701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.192845
|
||
|
||
Printed all double excitations greater than 0.053017
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3888254498 10.5804787055
|
||
2 0.5539331354 15.0732873745
|
||
3 0.6189673958 16.8429596200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.918638106902094
|
||
@@ 2 2 -108.753530421295309
|
||
@@ 2 3 -108.688496160935173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9251 % / 2.7217 %
|
||
|
||
||T1||/||T2|| : 5.1402
|
||
|
||
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 | 66 | | 0.965226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.065280 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084719 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.044677 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.049044 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.066528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.196319
|
||
|
||
|
||
Printed all double excitations greater than 0.038193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4036 % / 0.8700 %
|
||
|
||
||T1||/||T2|| : 8.8042
|
||
|
||
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 | 31 | | 0.966248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | -0.024431 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | -0.023059 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | 0.023005 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | -0.024298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9138 % / 2.0274 %
|
||
|
||
||T1||/||T2|| : 5.7445
|
||
|
||
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 | 16 | | 0.951134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.038672 |
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.040681 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.039226 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.045639 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.052433 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.051044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.197037
|
||
|
||
|
||
Printed all double excitations greater than 0.034300
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4577589149 12.4562537090
|
||
2 0.5718400273 15.5605586897
|
||
3 0.6266188387 17.0511659739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.849704641812593
|
||
@@ 3 2 -108.735623529407405
|
||
@@ 3 3 -108.680844717983632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9059 %
|
||
|
||
Double Excitation Contribution : 17.0941 %
|
||
|
||
||T1||/||T2|| : 2.2023
|
||
|
||
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 | 66 | | 0.882610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.232000 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.096968 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | 0.097256 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.130681 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.189843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.182105
|
||
|
||
Printed all double excitations greater than 0.082690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8653 %
|
||
|
||
Double Excitation Contribution : 4.1347 %
|
||
|
||
||T1||/||T2|| : 4.8152
|
||
|
||
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 | 39 | | 0.971643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050421 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.070126 |
|
||
| 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.042257 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.047563 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | 0.051762 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.054723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195822
|
||
|
||
Printed all double excitations greater than 0.040668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9730 %
|
||
|
||
Double Excitation Contribution : 7.0270 %
|
||
|
||
||T1||/||T2|| : 3.6374
|
||
|
||
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 | 16 | | 0.927774 |
|
||
| 7 5 | 1 1 | 66 | | 0.220351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.066777 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.076147 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.102701 |
|
||
| 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | 0.063120 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.100557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.192845
|
||
|
||
Printed all double excitations greater than 0.053017
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3888254498 10.5804787055
|
||
2 0.5539331354 15.0732873745
|
||
3 0.6189673958 16.8429596200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.918638106902108
|
||
@@ 3 2 -108.753530421295309
|
||
@@ 3 3 -108.688496160935287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9251 % / 2.7217 %
|
||
|
||
||T1||/||T2|| : 5.1402
|
||
|
||
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 | 66 | | 0.965226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.066528 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.049044 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.044677 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084719 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.065280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.196319
|
||
|
||
|
||
Printed all double excitations greater than 0.038193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4036 % / 0.8700 %
|
||
|
||
||T1||/||T2|| : 8.8042
|
||
|
||
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 | 39 | | 0.966248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | -0.024431 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | -0.024298 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | -0.023059 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | -0.023005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9138 % / 2.0274 %
|
||
|
||
||T1||/||T2|| : 5.7445
|
||
|
||
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 | 16 | | 0.951134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.038672 |
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.040681 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.045639 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.039226 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.051044 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.052433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.197037
|
||
|
||
|
||
Printed all double excitations greater than 0.034300
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6435918368 17.5130247465
|
||
2 0.6502166733 17.6932957166
|
||
3 0.9551387330 25.9906470373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.663871719880746
|
||
@@ 4 2 -108.657246883424264
|
||
@@ 4 3 -108.352324823722867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4161 %
|
||
|
||
Double Excitation Contribution : 9.5839 %
|
||
|
||
||T1||/||T2|| : 3.0715
|
||
|
||
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 | 32 | | 0.666240 |
|
||
| 3 2 | 1 1 | 17 | | 0.666208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.116589 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.063657 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.099197 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.099203 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.116593 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.063656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.190175
|
||
|
||
Printed all double excitations greater than 0.061916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3272 %
|
||
|
||
Double Excitation Contribution : 8.6728 %
|
||
|
||
||T1||/||T2|| : 3.2450
|
||
|
||
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 | 32 | | 0.669748 |
|
||
| 3 2 | 1 1 | 17 | | -0.669747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.101236 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.101236 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.101236 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.101236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.191130
|
||
|
||
Printed all double excitations greater than 0.058899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.5706 %
|
||
|
||
Double Excitation Contribution : 74.4294 %
|
||
|
||
||T1||/||T2|| : 0.5861
|
||
|
||
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 | 32 | | 0.126098 |
|
||
| 2 3 | 2 1 | 33 | | -0.321728 |
|
||
| 3 2 | 1 1 | 17 | | 0.126107 |
|
||
| 3 2 | 2 1 | 18 | | -0.321755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.451515 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.403189 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.403166 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.451459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.101135
|
||
|
||
Printed all double excitations greater than 0.172545
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
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 0.6411906562 17.4476852981
|
||
2 0.6499477471 17.6859778633
|
||
3 0.9552619889 25.9940010008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.666272900498640
|
||
@@ 4 2 -108.657515809593932
|
||
@@ 4 3 -108.352201567825958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3561 % / 1.9624 %
|
||
|
||
||T1||/||T2|| : 6.4909
|
||
|
||
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 | 32 | | 0.692275 |
|
||
| 3 2 | 1 1 | 17 | | 0.692251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.051047 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.042122 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.042122 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.051048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197668
|
||
|
||
|
||
Printed all double excitations greater than 0.030453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3703 % / 2.3572 %
|
||
|
||
||T1||/||T2|| : 5.9718
|
||
|
||
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 | 32 | | -0.691206 |
|
||
| 3 2 | 1 1 | 17 | | 0.691208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.061367 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.033302 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.043079 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.043077 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.061366 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.033308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197254
|
||
|
||
|
||
Printed all double excitations greater than 0.033031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.9660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4234 % / 27.6106 %
|
||
|
||
||T1||/||T2|| : 1.6022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 33 | | 0.422963 |
|
||
| 3 2 | 2 1 | 18 | | 0.422917 |
|
||
| 4 1 | 1 2 | 9 | | 0.556562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.276539 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.238726 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.238771 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.276562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.169666
|
||
|
||
|
||
Printed all double excitations greater than 0.105894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2700532056 7.3485215344
|
||
2 0.3798442892 10.3360888927
|
||
3 0.5289019751 14.3921548547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.037410351127605
|
||
@@ 5 2 -108.927619267540862
|
||
@@ 5 3 -108.778561581584384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0372 %
|
||
|
||
Double Excitation Contribution : 2.9628 %
|
||
|
||
||T1||/||T2|| : 5.7229
|
||
|
||
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 | 57 | | -0.690360 |
|
||
| 7 3 | 1 1 | 73 | | 0.690360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.042122 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.042122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.197015
|
||
|
||
Printed all double excitations greater than 0.034425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2640 %
|
||
|
||
Double Excitation Contribution : 3.7360 %
|
||
|
||
||T1||/||T2|| : 5.0761
|
||
|
||
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 | 29 | | -0.460456 |
|
||
| 5 1 | 2 2 | 30 | | -0.348281 |
|
||
| 6 2 | 1 1 | 57 | | 0.550342 |
|
||
| 7 3 | 1 1 | 73 | | 0.550342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.049870 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.049870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.196228
|
||
|
||
Printed all double excitations greater than 0.038658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4495 %
|
||
|
||
Double Excitation Contribution : 6.5505 %
|
||
|
||
||T1||/||T2|| : 3.7770
|
||
|
||
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 | 29 | | 0.871068 |
|
||
| 6 2 | 1 1 | 57 | | 0.240974 |
|
||
| 7 3 | 1 1 | 73 | | 0.240974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.082633 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.104828 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.104828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.193339
|
||
|
||
Printed all double excitations greater than 0.051188
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1583355783 4.3085302549
|
||
2 0.2024866411 5.5099417882
|
||
3 0.4229213811 11.5082761919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.149127978429064
|
||
@@ 5 2 -109.104976915620185
|
||
@@ 5 3 -108.884542175610278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2266 % / 0.4310 %
|
||
|
||
||T1||/||T2|| : 12.2904
|
||
|
||
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 | 57 | | 0.690580 |
|
||
| 7 3 | 1 1 | 73 | | 0.690580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003770 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003770 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003440 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004348 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007080 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.006317 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005873 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003440 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004348 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.007080 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.006317 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005873 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.014187 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.006831 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008352 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.012049 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.006780 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007598 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003304 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003267 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.010748 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012049 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.011290 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.006780 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008240 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007598 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.004258 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007693 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005772 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003522 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003491 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003600 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.014187 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.006831 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008352 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003304 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003267 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003494 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003494 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005266 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003500 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003484 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003484 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008810 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003790 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003620 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005636 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008810 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.005636 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003454 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007832 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005354 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006038 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.007012 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005369 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004154 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008871 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006274 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003639 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008871 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006274 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006838 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003957 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.004027 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005266 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003500 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008810 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003484 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.005636 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008810 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003790 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003620 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005636 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003454 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003484 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008871 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006274 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005354 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.006038 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.007012 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.005369 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006838 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003639 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003957 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.004027 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.004154 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008871 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006274 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007832 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.010748 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.011290 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008240 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.004258 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007693 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005772 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003522 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003491 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 0.5273 %
|
||
|
||
||T1||/||T2|| : 11.9199
|
||
|
||
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 | 57 | | 0.694231 |
|
||
| 7 3 | 1 1 | 73 | | -0.694231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003469 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003469 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003459 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004663 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007255 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.006575 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005995 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003459 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004663 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007255 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006575 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005995 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.014630 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007143 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008473 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.012040 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013244 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.009086 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004984 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009162 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006729 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004108 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003662 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004079 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004403 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.011519 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012040 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007988 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013244 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007699 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.009086 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004984 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009162 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006729 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004108 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003662 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004079 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004403 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.014630 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007143 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008473 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005136 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003499 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008691 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003984 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003740 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005608 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003570 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008747 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005635 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.005986 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.007334 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005313 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003360 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003607 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004579 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008560 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006160 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003356 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005136 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003499 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008691 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003984 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003740 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005608 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003570 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003356 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005635 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.005986 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.007334 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005313 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003360 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003607 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004579 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008560 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006160 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008747 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004816 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004182 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004090 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004701 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004276 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004816 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004182 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.011519 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007988 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.007699 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004090 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004701 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199300
|
||
|
||
|
||
Printed all double excitations greater than 0.003344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5321 % / 1.0628 %
|
||
|
||
||T1||/||T2|| : 7.8550
|
||
|
||
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 | 29 | | 0.851984 |
|
||
| 5 1 | 2 2 | 30 | | 0.470445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.042969 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.042969 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.034419 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.034419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2369245272 6.4470443376
|
||
2 0.4967108904 13.5161908805
|
||
3 0.6619139298 18.0115942572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.070539029546396
|
||
@@ 6 2 -108.810752666293340
|
||
@@ 6 3 -108.645549626934127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9273 %
|
||
|
||
Double Excitation Contribution : 6.0727 %
|
||
|
||
||T1||/||T2|| : 3.9328
|
||
|
||
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 | 17 | | 0.957102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051903 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.071884 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126151 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.104714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.193832
|
||
|
||
Printed all double excitations greater than 0.049286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1556 %
|
||
|
||
Double Excitation Contribution : 2.8444 %
|
||
|
||
||T1||/||T2|| : 5.8444
|
||
|
||
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 | 33 | | 0.879128 |
|
||
| 5 2 | 2 1 | 34 | | 0.405059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.035152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.197135
|
||
|
||
Printed all double excitations greater than 0.033730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1789 %
|
||
|
||
Double Excitation Contribution : 5.8211 %
|
||
|
||
||T1||/||T2|| : 4.0223
|
||
|
||
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 | 33 | | -0.384912 |
|
||
| 5 2 | 2 1 | 34 | | 0.881891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.099636 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.052901 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.088768 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | 0.055280 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194092
|
||
|
||
Printed all double excitations greater than 0.048254
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2017698431 5.4904367238
|
||
2 0.4532166760 12.3326531004
|
||
3 0.6523457879 17.7512318733
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.105693713572151
|
||
@@ 6 2 -108.854246880738359
|
||
@@ 6 3 -108.655117768776819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5179 % / 1.1426 %
|
||
|
||
||T1||/||T2|| : 7.6956
|
||
|
||
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 | 17 | | 0.977437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.025856 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028770 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040249 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051359 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.040179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198333
|
||
|
||
|
||
Printed all double excitations greater than 0.025772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1852 % / 0.5755 %
|
||
|
||
||T1||/||T2|| : 11.4218
|
||
|
||
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 | 33 | | 0.849474 |
|
||
| 5 2 | 2 1 | 34 | | 0.464204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006278 |
|
||
| 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004132 |
|
||
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007196 |
|
||
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.004794 |
|
||
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003581 |
|
||
| 5 2 1 1 | 24 2 1 1 | 24 2 | (-) 139 | -0.003518 |
|
||
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006295 |
|
||
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.005097 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.009524 |
|
||
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007196 |
|
||
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003581 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004692 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012759 |
|
||
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003853 |
|
||
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009032 |
|
||
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.006728 |
|
||
| 1 2 5 1 | 26 1 1 1 | 114 1 | (-) 114 | -0.003518 |
|
||
| 1 2 5 1 | 2 6 1 2 | 90 21 | (-) 2390 | -0.003917 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007391 |
|
||
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | 0.003825 |
|
||
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | 0.004115 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.015808 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.004387 |
|
||
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | -0.003822 |
|
||
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.003878 |
|
||
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | -0.007197 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005516 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007403 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.011570 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.011628 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.008281 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.010530 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.005013 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.004717 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.008900 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | -0.003968 |
|
||
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | 0.005876 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.004524 |
|
||
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.005991 |
|
||
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.011575 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.008820 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.003879 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.004333 |
|
||
| 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | -0.004166 |
|
||
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.008652 |
|
||
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.004910 |
|
||
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.003734 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.004429 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.005323 |
|
||
| 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003963 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.009702 |
|
||
| 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | 0.004430 |
|
||
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003717 |
|
||
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003703 |
|
||
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004451 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | -0.004481 |
|
||
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | -0.005115 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.005824 |
|
||
| 6 1 1 1 | 5 18 2 2 | 21 45 | (-) 12988 | -0.003835 |
|
||
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004202 |
|
||
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | 0.005397 |
|
||
| 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | -0.003648 |
|
||
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.009054 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | (+) 13152 | 0.004250 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005654 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.004520 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003923 |
|
||
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004344 |
|
||
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.003774 |
|
||
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.003857 |
|
||
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | -0.004004 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010046 |
|
||
| 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | 0.005895 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.004716 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.005694 |
|
||
| 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.004863 |
|
||
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.005417 |
|
||
| 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | -0.003766 |
|
||
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | -0.004029 |
|
||
| 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.004426 |
|
||
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | -0.005254 |
|
||
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | -0.007234 |
|
||
| 5 1 2 1 | 18 19 1 2 | 50 46 | (+) 13100 | -0.003826 |
|
||
| 5 1 2 1 | 19 19 1 2 | 51 46 | (-) 13101 | 0.003623 |
|
||
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.004416 |
|
||
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.005933 |
|
||
| 8 1 3 1 | 2 20 1 2 | 62 47 | (-) 13195 | -0.003538 |
|
||
| 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003878 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.009372 |
|
||
| 2 1 5 1 | 3 17 1 2 | 71 44 | (-) 12955 | 0.004036 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | 0.004950 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | -0.005074 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.006238 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.007151 |
|
||
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.008051 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.005233 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.004748 |
|
||
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.007250 |
|
||
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007236 |
|
||
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | -0.004194 |
|
||
| 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | -0.004529 |
|
||
| 2 1 5 1 | 15 22 1 2 | 83 49 | (+) 13382 | -0.003553 |
|
||
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.004390 |
|
||
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004344 |
|
||
| 6 5 1 5 | 11 11 1 1 | 11 95 | (-) 17128 | 0.003531 |
|
||
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004451 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | -0.005773 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.003806 |
|
||
| 8 3 2 2 | 8 14 1 1 | 40 30 | (+) 21058 | -0.003583 |
|
||
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.005029 |
|
||
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.007103 |
|
||
| 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | -0.004009 |
|
||
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | -0.007017 |
|
||
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | 0.005150 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010750 |
|
||
| 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.003947 |
|
||
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | -0.004223 |
|
||
| 7 3 2 1 | 2 11 1 2 | 18 26 | (-) 24511 | -0.003597 |
|
||
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.003887 |
|
||
| 6 3 3 1 | 7 9 1 2 | 39 24 | (-) 24420 | -0.003514 |
|
||
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.007408 |
|
||
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.005020 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.004475 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003842 |
|
||
| 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199238
|
||
|
||
|
||
Printed all double excitations greater than 0.003489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5971 % / 1.3794 %
|
||
|
||
||T1||/||T2|| : 7.0423
|
||
|
||
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 | 33 | | -0.465620 |
|
||
| 5 2 | 2 1 | 34 | | 0.839444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.038936 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.039094 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.044455 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.028542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.198014
|
||
|
||
|
||
Printed all double excitations greater than 0.028118
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2369245272 6.4470443376
|
||
2 0.4967108904 13.5161908805
|
||
3 0.6619139298 18.0115942572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.070539029546410
|
||
@@ 7 2 -108.810752666293340
|
||
@@ 7 3 -108.645549626934127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9273 %
|
||
|
||
Double Excitation Contribution : 6.0727 %
|
||
|
||
||T1||/||T2|| : 3.9328
|
||
|
||
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 | 17 | | 0.957102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051903 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.071884 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.104714 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.193832
|
||
|
||
Printed all double excitations greater than 0.049286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1556 %
|
||
|
||
Double Excitation Contribution : 2.8444 %
|
||
|
||
||T1||/||T2|| : 5.8444
|
||
|
||
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 | 41 | | 0.879128 |
|
||
| 5 3 | 2 1 | 42 | | 0.405059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.035152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.197135
|
||
|
||
Printed all double excitations greater than 0.033730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1789 %
|
||
|
||
Double Excitation Contribution : 5.8211 %
|
||
|
||
||T1||/||T2|| : 4.0223
|
||
|
||
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 | 41 | | -0.384912 |
|
||
| 5 3 | 2 1 | 42 | | 0.881891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.099636 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.052901 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.088768 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | 0.055280 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194092
|
||
|
||
Printed all double excitations greater than 0.048254
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2017698431 5.4904367238
|
||
2 0.4532166760 12.3326531004
|
||
3 0.6523457879 17.7512318733
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.105693713572165
|
||
@@ 7 2 -108.854246880738359
|
||
@@ 7 3 -108.655117768776819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5179 % / 1.1426 %
|
||
|
||
||T1||/||T2|| : 7.6956
|
||
|
||
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 | 17 | | 0.977437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.025856 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028770 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.040179 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051359 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198333
|
||
|
||
|
||
Printed all double excitations greater than 0.025772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1852 % / 0.5755 %
|
||
|
||
||T1||/||T2|| : 11.4218
|
||
|
||
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 | 41 | | 0.849474 |
|
||
| 5 3 | 2 1 | 42 | | 0.464204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006278 |
|
||
| 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004132 |
|
||
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007196 |
|
||
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003581 |
|
||
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007196 |
|
||
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.004794 |
|
||
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | 0.003581 |
|
||
| 5 3 1 1 | 7 2 1 1 | 7 2 | (-) 122 | 0.003518 |
|
||
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006295 |
|
||
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.005097 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.009524 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004692 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012759 |
|
||
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003853 |
|
||
| 1 3 5 1 | 24 1 1 1 | 112 1 | (-) 112 | -0.003518 |
|
||
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009032 |
|
||
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.006728 |
|
||
| 1 3 5 1 | 10 6 1 2 | 98 21 | (-) 2398 | -0.003917 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007391 |
|
||
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | 0.003825 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.004475 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.008900 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.004524 |
|
||
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.005991 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.011575 |
|
||
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.008652 |
|
||
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.004910 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.015808 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.004387 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | -0.003822 |
|
||
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.003734 |
|
||
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.004333 |
|
||
| 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | -0.004166 |
|
||
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | 0.004115 |
|
||
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | -0.007197 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.005323 |
|
||
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007403 |
|
||
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.011628 |
|
||
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.010530 |
|
||
| 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.004717 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | -0.003968 |
|
||
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | 0.005876 |
|
||
| 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003963 |
|
||
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.003878 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.008820 |
|
||
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.003806 |
|
||
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004451 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.009702 |
|
||
| 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | 0.004430 |
|
||
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003717 |
|
||
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004344 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010046 |
|
||
| 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | 0.005895 |
|
||
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | -0.004004 |
|
||
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003703 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004451 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.004716 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.005694 |
|
||
| 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.004863 |
|
||
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.005417 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | -0.005115 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.005824 |
|
||
| 7 2 1 2 | 4 2 1 1 | 4 56 | (-) 18366 | -0.003835 |
|
||
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004202 |
|
||
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | -0.004029 |
|
||
| 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.004426 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | 0.004009 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | -0.005254 |
|
||
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | 0.005397 |
|
||
| 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | -0.003648 |
|
||
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | -0.007234 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | (+) 18530 | 0.004250 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005654 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.004520 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003923 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.005029 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.005933 |
|
||
| 7 2 1 2 | 14 4 2 1 | 30 58 | (-) 18558 | -0.003538 |
|
||
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004344 |
|
||
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.003774 |
|
||
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.003857 |
|
||
| 7 2 1 2 | 16 8 2 1 | 32 62 | (+) 18892 | 0.003583 |
|
||
| 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003878 |
|
||
| 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | -0.003766 |
|
||
| 8 2 2 2 | 1 3 1 1 | 33 57 | (+) 18478 | -0.003826 |
|
||
| 8 2 2 2 | 2 3 1 1 | 34 57 | (-) 18479 | 0.003623 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | 0.005773 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | -0.004481 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.009372 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | 0.004950 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | -0.005074 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.006238 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.007151 |
|
||
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.008051 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.005233 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.004748 |
|
||
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.007250 |
|
||
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.004416 |
|
||
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007236 |
|
||
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | -0.004194 |
|
||
| 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | -0.004529 |
|
||
| 5 2 3 2 | 26 6 1 1 | 66 60 | (+) 18760 | -0.003553 |
|
||
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.004390 |
|
||
| 3 2 5 2 | 1 1 1 1 | 69 55 | (-) 18348 | 0.004036 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.007103 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.009054 |
|
||
| 7 5 1 5 | 11 11 1 1 | 11 95 | (-) 21610 | 0.003531 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003842 |
|
||
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.005013 |
|
||
| 7 1 2 2 | 2 18 1 1 | 18 48 | (-) 25743 | -0.003514 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010750 |
|
||
| 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.003947 |
|
||
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | -0.004223 |
|
||
| 7 1 2 2 | 2 19 1 1 | 18 49 | (-) 25799 | 0.003597 |
|
||
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.003879 |
|
||
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.003887 |
|
||
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | -0.007017 |
|
||
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | 0.005150 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.004429 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003963 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.005020 |
|
||
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005516 |
|
||
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.011570 |
|
||
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.008281 |
|
||
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.007408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199238
|
||
|
||
|
||
Printed all double excitations greater than 0.003489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5971 % / 1.3794 %
|
||
|
||
||T1||/||T2|| : 7.0423
|
||
|
||
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 | 41 | | -0.465620 |
|
||
| 5 3 | 2 1 | 42 | | 0.839444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.038936 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.044455 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.039094 |
|
||
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.028542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.198014
|
||
|
||
|
||
Printed all double excitations greater than 0.028118
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2425419709 6.5999027564
|
||
2 0.2700532787 7.3485235228
|
||
3 0.7570851794 20.6013356956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.064921585844843
|
||
@@ 8 2 -109.037410278055447
|
||
@@ 8 3 -108.550378377343577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5210 %
|
||
|
||
Double Excitation Contribution : 2.4790 %
|
||
|
||
||T1||/||T2|| : 6.2721
|
||
|
||
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 | 33 | | -0.690526 |
|
||
| 7 2 | 1 1 | 17 | | 0.690530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | 0.006984 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | -0.006984 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | -0.006812 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009628 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | 0.006810 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009628 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006302 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006302 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.014548 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.013466 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.011944 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.014546 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.013466 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.011944 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008498 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.028908 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.020585 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.018008 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.008256 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.008258 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010272 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.008389 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.025182 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.024353 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.017950 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008170 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008258 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008705 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006430 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.010872 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.008393 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.028907 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.020584 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.018008 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.008256 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.008258 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008707 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006430 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010272 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.008388 |
|
||
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006397 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.010871 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.008394 |
|
||
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006397 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008495 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.025183 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.024354 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.017950 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008170 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008258 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010655 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.007165 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018609 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.006904 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011599 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018609 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011599 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007502 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.006905 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.006654 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.006654 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.006863 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.006863 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.018555 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.018555 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012750 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.012750 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010655 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.007165 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.006905 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.006904 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018609 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011599 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018608 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011598 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007504 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.018554 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.006653 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.006863 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.006653 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.006863 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.018555 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.012749 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012750 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008497 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008258 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006904 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.010994 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006909 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.008258 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006447 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008706 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006737 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007081 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.006423 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.006430 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.009707 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.010394 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008496 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.008258 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.009707 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006909 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.010396 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006904 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.008258 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006447 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008706 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006738 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007082 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.006430 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.010995 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.006424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.197505
|
||
|
||
Printed all double excitations greater than 0.006298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0373 %
|
||
|
||
Double Excitation Contribution : 2.9627 %
|
||
|
||
||T1||/||T2|| : 5.7230
|
||
|
||
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 | 33 | | 0.690360 |
|
||
| 7 2 | 1 1 | 17 | | 0.690359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.042122 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.042122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.197015
|
||
|
||
Printed all double excitations greater than 0.034425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1170 %
|
||
|
||
Double Excitation Contribution : 5.8830 %
|
||
|
||
||T1||/||T2|| : 3.9998
|
||
|
||
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 | 34 | | 0.677115 |
|
||
| 7 2 | 2 1 | 18 | | 0.677076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.064487 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.074941 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.064494 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.074935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194028
|
||
|
||
Printed all double excitations greater than 0.048510
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2024858459 5.5099201511
|
||
2 0.2401411200 6.5345722799
|
||
3 0.7533214222 20.4989186540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.104977710768466
|
||
@@ 8 2 -109.067322436753187
|
||
@@ 8 3 -108.554142134481367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 0.5273 %
|
||
|
||
||T1||/||T2|| : 11.9198
|
||
|
||
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 | 33 | | 0.694226 |
|
||
| 7 2 | 1 1 | 17 | | 0.694237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003469 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003469 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003460 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004663 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003460 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004663 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.007255 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.006575 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005996 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.007256 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.006575 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005996 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.012150 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.009455 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008153 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | (-) 3044 | -0.003447 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005307 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004252 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.014516 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.010932 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.009407 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.004326 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004076 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003383 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.012148 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009455 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008153 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | (-) 3923 | -0.003447 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005307 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004252 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004076 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003383 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.011519 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.014518 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.007989 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.010932 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007699 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.009407 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.004326 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005136 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003499 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008692 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.005609 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003984 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003740 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003569 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008748 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005635 |
|
||
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.005986 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.007334 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.005313 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003360 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003356 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003607 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004579 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004701 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008561 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006160 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.005136 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003499 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003984 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003740 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008692 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.005609 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003570 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008561 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005635 |
|
||
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.005986 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.007334 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.005313 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003360 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003607 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004579 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003356 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004700 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006160 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008748 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004816 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004182 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005239 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003346 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004090 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004276 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.003377 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003700 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004816 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004182 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007699 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004090 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.003379 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003346 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003700 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004276 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.011518 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007988 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199300
|
||
|
||
|
||
Printed all double excitations greater than 0.003344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2071 % / 0.7071 %
|
||
|
||
||T1||/||T2|| : 10.4109
|
||
|
||
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 | 33 | | 0.695911 |
|
||
| 7 2 | 1 1 | 17 | | -0.695905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.020940 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.020940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199084
|
||
|
||
|
||
Printed all double excitations greater than 0.019123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3767 % / 1.2834 %
|
||
|
||
||T1||/||T2|| : 7.6966
|
||
|
||
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 | 34 | | 0.688578 |
|
||
| 7 2 | 2 1 | 18 | | 0.688559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.028120 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.033280 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.028123 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.033276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198333
|
||
|
||
|
||
Printed all double excitations greater than 0.025769
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3074635567153052
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1224169462630726
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1896246664094576
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1947447074603161
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1997910008566635
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2012730485746204
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2016075940216666
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2017139018957437
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2017464520921521
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2017462579825917
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2017468908911724
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2017465585444143
|
||
Iter. 12: Coupled cluster CCSD energy : -109.2017468595948628
|
||
Iter. 13: Coupled cluster CCSD energy : -109.2017466768144942
|
||
Iter. 14: Coupled cluster CCSD energy : -109.2017467544758489
|
||
Iter. 15: Coupled cluster CCSD energy : -109.2017467650946543
|
||
Iter. 16: Coupled cluster CCSD energy : -109.2017467900548269
|
||
Iter. 17: Coupled cluster CCSD energy : -109.2017467933821138
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.201746793382
|
||
Final 2-norm of the CC vector function: 1.41891277D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
|
||
Total RSTAR energy: -109.3074635567
|
||
|
||
Total CCSD energy: -109.2017467934
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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 0.3528746668 9.6022081354
|
||
2 0.4869962364 13.2518416981
|
||
3 0.4927880401 13.4094446921
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.848872126612406
|
||
@@ 1 2 -108.714750556961050
|
||
@@ 1 3 -108.708958753322847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4621 %
|
||
|
||
Double Excitation Contribution : 98.5379 %
|
||
|
||
||T1||/||T2|| : 0.1218
|
||
|
||
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 | 55 | | -0.071618 |
|
||
| 2 2 | 2 1 | 56 | | -0.026911 |
|
||
| 3 3 | 1 1 | 70 | | -0.071618 |
|
||
| 3 3 | 2 1 | 71 | | -0.026911 |
|
||
| 5 5 | 1 1 | 85 | | -0.030754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.383873 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.383873 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.752056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
Printed all single excitations greater than 0.024184
|
||
|
||
Printed all double excitations greater than 0.198533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1116 %
|
||
|
||
Double Excitation Contribution : 80.8884 %
|
||
|
||
||T1||/||T2|| : 0.4861
|
||
|
||
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 | 55 | | 0.291112 |
|
||
| 3 3 | 1 1 | 70 | | -0.291112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.537720 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.537720 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.203215 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.203215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9112
|
||
|
||
Printed all single excitations greater than 0.087434
|
||
|
||
Printed all double excitations greater than 0.179876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2103 %
|
||
|
||
Double Excitation Contribution : 98.7897 %
|
||
|
||
||T1||/||T2|| : 0.1107
|
||
|
||
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 | 55 | | 0.071968 |
|
||
| 3 3 | 1 1 | 70 | | -0.071968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.201396 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.201396 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.638808 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.638808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.022003
|
||
|
||
Printed all double excitations greater than 0.198786
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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 0.3514987944 9.5647687430
|
||
2 0.5294712011 14.4076442810
|
||
3 0.5306178206 14.4388453841
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.850247999009113
|
||
@@ 1 2 -108.672275592289694
|
||
@@ 1 3 -108.671128972815609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0780 % / 99.5222 %
|
||
|
||
||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 2 | 1 1 | 55 | | 0.039634 |
|
||
| 3 3 | 1 1 | 70 | | -0.039634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.012646
|
||
|
||
|
||
Printed all double excitations greater than 0.199600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3341 % / 1.3403 %
|
||
|
||
||T1||/||T2|| : 7.6630
|
||
|
||
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 | 28 | | 0.963036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.027355 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.040776 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.040776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.025880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.6141 %
|
||
|
||
Double Excitation Contribution (+/-): 5.9460 % / 57.4399 %
|
||
|
||
||T1||/||T2|| : 0.7600
|
||
|
||
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 | 55 | | -0.410848 |
|
||
| 3 3 | 1 1 | 70 | | 0.410848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.719934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9251
|
||
|
||
|
||
Printed all single excitations greater than 0.121019
|
||
|
||
|
||
Printed all double excitations greater than 0.159231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.4082511273 11.1090782794
|
||
2 0.5233472603 14.2410033749
|
||
3 0.5372410180 14.6190717548
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.793495666070925
|
||
@@ 2 2 -108.678399533094705
|
||
@@ 2 3 -108.664505775359913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.1843 %
|
||
|
||
Double Excitation Contribution : 53.8157 %
|
||
|
||
||T1||/||T2|| : 0.9264
|
||
|
||
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 | 66 | | 0.660102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.179618 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.548791 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.375398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.135918
|
||
|
||
Printed all double excitations greater than 0.146718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.4840 %
|
||
|
||
Double Excitation Contribution : 60.5160 %
|
||
|
||
||T1||/||T2|| : 0.8077
|
||
|
||
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 | 31 | | 0.175563 |
|
||
| 6 5 | 1 1 | 66 | | 0.592762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.163274 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.442957 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.524682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.125673
|
||
|
||
Printed all double excitations greater than 0.155584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7558 %
|
||
|
||
Double Excitation Contribution : 11.2442 %
|
||
|
||
||T1||/||T2|| : 2.8095
|
||
|
||
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 | 31 | | 0.906225 |
|
||
| 6 5 | 1 1 | 66 | | -0.221700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.169637 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.162190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.188421
|
||
|
||
Printed all double excitations greater than 0.067065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.3742926127 10.1850200901
|
||
2 0.4168907698 11.3441749093
|
||
3 0.4788222633 13.0294165743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.827454180720466
|
||
@@ 2 2 -108.784856023630425
|
||
@@ 2 3 -108.722924530103995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 5.2650 %
|
||
|
||
||T1||/||T2|| : 4.1871
|
||
|
||
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 | 66 | | 0.954991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.135950 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.049568 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.119817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.194529
|
||
|
||
|
||
Printed all double excitations greater than 0.046459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1574 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9380 % / 83.9045 %
|
||
|
||
||T1||/||T2|| : 0.2332
|
||
|
||
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 | 31 | | -0.068569 |
|
||
| 2 1 | 1 2 | 16 | | -0.175096 |
|
||
| 2 1 | 2 2 | 17 | | -0.049816 |
|
||
| 2 1 | 3 2 | 18 | | 0.049096 |
|
||
| 6 5 | 1 1 | 66 | | 0.088577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.316954 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.608267 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.632817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.045420
|
||
|
||
|
||
Printed all double excitations greater than 0.194774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.1621 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6065 % / 43.2314 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.107991 |
|
||
| 6 5 | 1 1 | 66 | | 0.434595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.578775 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.493324 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.383360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.092005
|
||
|
||
|
||
Printed all double excitations greater than 0.177581
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.4082511273 11.1090782794
|
||
2 0.5233472603 14.2410033749
|
||
3 0.5372410180 14.6190717548
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.793495666070910
|
||
@@ 3 2 -108.678399533094705
|
||
@@ 3 3 -108.664505775359913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.1843 %
|
||
|
||
Double Excitation Contribution : 53.8157 %
|
||
|
||
||T1||/||T2|| : 0.9264
|
||
|
||
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 | 66 | | 0.660102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.548791 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.179618 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.375398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.135918
|
||
|
||
Printed all double excitations greater than 0.146718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.4840 %
|
||
|
||
Double Excitation Contribution : 60.5160 %
|
||
|
||
||T1||/||T2|| : 0.8077
|
||
|
||
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 | 39 | | 0.175563 |
|
||
| 7 5 | 1 1 | 66 | | 0.592762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.163274 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.524682 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.442957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.125673
|
||
|
||
Printed all double excitations greater than 0.155584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7558 %
|
||
|
||
Double Excitation Contribution : 11.2442 %
|
||
|
||
||T1||/||T2|| : 2.8095
|
||
|
||
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 | 39 | | 0.906225 |
|
||
| 7 5 | 1 1 | 66 | | -0.221700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.169637 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.162190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.188421
|
||
|
||
Printed all double excitations greater than 0.067065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.3742926127 10.1850200901
|
||
2 0.4168907698 11.3441749093
|
||
3 0.4788222633 13.0294165743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.827454180720466
|
||
@@ 3 2 -108.784856023630411
|
||
@@ 3 3 -108.722924530103995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 5.2650 %
|
||
|
||
||T1||/||T2|| : 4.1871
|
||
|
||
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 | 66 | | 0.954991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.049568 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.135950 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.119817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.194529
|
||
|
||
|
||
Printed all double excitations greater than 0.046459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1574 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9380 % / 83.9045 %
|
||
|
||
||T1||/||T2|| : 0.2332
|
||
|
||
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 | 39 | | -0.068569 |
|
||
| 3 1 | 1 2 | 16 | | -0.175096 |
|
||
| 3 1 | 2 2 | 17 | | -0.049816 |
|
||
| 3 1 | 3 2 | 18 | | 0.049096 |
|
||
| 7 5 | 1 1 | 66 | | 0.088577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.608267 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.316954 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.632817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.045420
|
||
|
||
|
||
Printed all double excitations greater than 0.194774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.1621 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6065 % / 43.2314 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.107991 |
|
||
| 7 5 | 1 1 | 66 | | 0.434595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.493324 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.578775 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.383360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.092005
|
||
|
||
|
||
Printed all double excitations greater than 0.177581
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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 0.4132786698 11.2458846706
|
||
2 0.4869962143 13.2518410969
|
||
3 0.4927878362 13.4094391452
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.788468123549833
|
||
@@ 4 2 -108.714750579053501
|
||
@@ 4 3 -108.708958957169045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0310 %
|
||
|
||
Double Excitation Contribution : 99.9690 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | -0.011885 |
|
||
| 2 3 | 11 1 | 42 | | -0.003601 |
|
||
| 3 2 | 5 1 | 21 | | 0.011884 |
|
||
| 3 2 | 11 1 | 27 | | 0.003601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.488107 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.488104 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.488107 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.488104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.003522
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3521 %
|
||
|
||
Double Excitation Contribution : 88.6479 %
|
||
|
||
||T1||/||T2|| : 0.3579
|
||
|
||
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 | 32 | | -0.224362 |
|
||
| 3 2 | 1 1 | 17 | | -0.224362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.571045 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.257803 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.257803 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.571045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.067386
|
||
|
||
Printed all double excitations greater than 0.188306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6337 %
|
||
|
||
Double Excitation Contribution : 99.3663 %
|
||
|
||
||T1||/||T2|| : 0.0799
|
||
|
||
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 | 32 | | 0.052077 |
|
||
| 3 2 | 1 1 | 17 | | 0.052077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.316628 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.608121 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.608121 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.316628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.015922
|
||
|
||
Printed all double excitations greater than 0.199365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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 0.3514987886 9.5647685860
|
||
2 0.4105376496 11.1712977170
|
||
3 0.5088409864 13.8462675815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.850248004778791
|
||
@@ 4 2 -108.791209143742847
|
||
@@ 4 3 -108.692905807025554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0780 % / 99.5222 %
|
||
|
||
||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 | 32 | | -0.039634 |
|
||
| 3 2 | 1 1 | 17 | | -0.039634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488672 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.479189 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.479189 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.012646
|
||
|
||
|
||
Printed all double excitations greater than 0.199600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1853 % / 98.0316 %
|
||
|
||
||T1||/||T2|| : 0.1347
|
||
|
||
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 | 32 | | 0.088532 |
|
||
| 3 2 | 1 1 | 17 | | -0.088532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.497051 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.465719 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.465719 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.497051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.026707
|
||
|
||
|
||
Printed all double excitations greater than 0.198209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.6071 %
|
||
|
||
Double Excitation Contribution (+/-): 4.9663 % / 66.4266 %
|
||
|
||
||T1||/||T2|| : 0.6330
|
||
|
||
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 | 32 | | -0.357580 |
|
||
| 3 2 | 1 1 | 17 | | 0.357580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.250582 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.347102 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.384411 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.384411 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.347102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9247
|
||
|
||
|
||
Printed all single excitations greater than 0.106971
|
||
|
||
|
||
Printed all double excitations greater than 0.168989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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 0.2100574502 5.7159539838
|
||
2 0.3535872862 9.6215994971
|
||
3 0.5519704317 15.0198794885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.991689343172197
|
||
@@ 5 2 -108.848159507161654
|
||
@@ 5 3 -108.649776361721649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4128 %
|
||
|
||
Double Excitation Contribution : 4.5872 %
|
||
|
||
||T1||/||T2|| : 4.5607
|
||
|
||
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 | 57 | | -0.683283 |
|
||
| 7 3 | 1 1 | 73 | | 0.683283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.058469 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.048296 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.058469 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.048296 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.056099 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195359
|
||
|
||
Printed all double excitations greater than 0.042835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7037 %
|
||
|
||
Double Excitation Contribution : 4.2963 %
|
||
|
||
||T1||/||T2|| : 4.7197
|
||
|
||
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 | 29 | | -0.478278 |
|
||
| 5 1 | 2 2 | 30 | | -0.390424 |
|
||
| 6 2 | 1 1 | 57 | | 0.523281 |
|
||
| 7 3 | 1 1 | 73 | | 0.523281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.048592 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.048592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.195657
|
||
|
||
Printed all double excitations greater than 0.041455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1198 %
|
||
|
||
Double Excitation Contribution : 5.8802 %
|
||
|
||
||T1||/||T2|| : 4.0008
|
||
|
||
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 | 29 | | 0.832833 |
|
||
| 6 2 | 1 1 | 57 | | 0.264762 |
|
||
| 7 3 | 1 1 | 73 | | 0.264762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.054499 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.068343 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.072382 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.072382 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.051472 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.051472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9259
|
||
|
||
Printed all single excitations greater than 0.194031
|
||
|
||
Printed all double excitations greater than 0.048498
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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 0.0796913639 2.1685123218
|
||
2 0.1393281414 3.7913115860
|
||
3 0.3950516928 10.7499033952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.122055429465007
|
||
@@ 5 2 -109.062418652015324
|
||
@@ 5 3 -108.806695100594709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1730 % / 0.4251 %
|
||
|
||
||T1||/||T2|| : 12.8918
|
||
|
||
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 | 57 | | 0.690243 |
|
||
| 7 3 | 1 1 | 73 | | 0.690243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003887 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003403 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003887 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003403 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003957 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006076 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005837 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005158 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.003957 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006076 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005837 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005158 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007363 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003533 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005007 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003343 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003795 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003770 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003243 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003243 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007867 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.005007 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009292 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006154 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003332 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006739 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004889 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003368 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003178 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003184 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.007363 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003533 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003343 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003795 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003770 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003151 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003151 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006290 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003947 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004731 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003571 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003178 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004731 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.003178 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003187 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010267 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004643 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004129 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006238 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010267 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006238 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003246 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004050 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003545 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003693 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003395 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011957 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003548 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004498 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004340 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006012 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004293 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005281 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010486 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006887 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003278 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010486 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006887 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006657 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003813 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003636 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003601 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003541 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006290 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003947 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010267 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.003178 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003693 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003395 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004731 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003571 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003178 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003187 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006238 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010267 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004643 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004129 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006238 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004050 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003246 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003545 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004731 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010486 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006887 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004498 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004340 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006012 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004293 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006657 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003278 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003813 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003636 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005281 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010486 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006887 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011957 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003548 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003601 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003541 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007867 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009292 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006154 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003332 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006739 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004889 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003368 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003178 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199401
|
||
|
||
|
||
Printed all double excitations greater than 0.003093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0941 % / 0.6062 %
|
||
|
||
||T1||/||T2|| : 11.9081
|
||
|
||
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 | 57 | | 0.693789 |
|
||
| 7 3 | 1 1 | 73 | | -0.693789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003810 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003373 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003810 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | 0.003373 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004005 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006430 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005802 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005322 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004005 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006430 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005802 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005322 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006536 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.015809 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.014556 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.010458 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.005305 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009839 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006594 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003711 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004591 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003533 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003556 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004031 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004060 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.015809 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.014556 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.010458 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.005305 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009839 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006594 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004591 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003533 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004031 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004060 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.006536 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003711 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003556 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006056 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004024 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004251 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003558 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010491 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004713 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004199 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006286 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003418 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003472 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003664 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003383 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003997 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012398 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003579 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004463 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.003483 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005845 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003766 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003849 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004130 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005516 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003387 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010411 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006833 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003506 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003455 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003523 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006056 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004024 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003418 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003997 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004251 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003558 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010491 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004713 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004199 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006286 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003664 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003472 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003383 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003506 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004463 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003483 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005845 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003766 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004130 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003387 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003849 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005516 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010411 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006833 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012398 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003579 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003455 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003523 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005024 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005329 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003385 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006760 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005680 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004700 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005835 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004030 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005024 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005329 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003385 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006760 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005680 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004700 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005835 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.003347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2177 % / 1.0672 %
|
||
|
||
||T1||/||T2|| : 8.7650
|
||
|
||
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 | 29 | | 0.813413 |
|
||
| 5 1 | 2 2 | 30 | | 0.528738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031310 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.2111147758 5.7447252760
|
||
2 0.4414332188 12.0120089206
|
||
3 0.6271622532 17.0659530339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.990632017609116
|
||
@@ 6 2 -108.760313574554459
|
||
@@ 6 3 -108.574584540180311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4596 %
|
||
|
||
Double Excitation Contribution : 5.5404 %
|
||
|
||
||T1||/||T2|| : 4.1291
|
||
|
||
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 | 17 | | 0.959976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.057561 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.124299 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073663 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.048524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194381
|
||
|
||
Printed all double excitations greater than 0.047076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8164 %
|
||
|
||
Double Excitation Contribution : 4.1836 %
|
||
|
||
||T1||/||T2|| : 4.7857
|
||
|
||
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 | 33 | | 0.845811 |
|
||
| 5 2 | 2 1 | 34 | | 0.449214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.064081 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.041185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.195772
|
||
|
||
Printed all double excitations greater than 0.040908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3421 %
|
||
|
||
Double Excitation Contribution : 8.6579 %
|
||
|
||
||T1||/||T2|| : 3.2481
|
||
|
||
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 | 33 | | -0.425914 |
|
||
| 5 2 | 2 1 | 34 | | 0.843452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.065987 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.154384 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.069530 |
|
||
| 6 3 3 1 | 15 9 1 2 | 47 24 | 24428 | 0.072609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.191146
|
||
|
||
Printed all double excitations greater than 0.058849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.1681649876 4.5760020883
|
||
2 0.3953780098 10.7587829335
|
||
3 0.6210353238 16.8992308052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.033581805781822
|
||
@@ 6 2 -108.806368783556906
|
||
@@ 6 3 -108.580711469535203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1980 % / 1.0560 %
|
||
|
||
||T1||/||T2|| : 8.8739
|
||
|
||
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 | 17 | | 0.978571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024270 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029637 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.043861 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.022745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198742
|
||
|
||
|
||
Printed all double excitations greater than 0.022396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 0.8192 %
|
||
|
||
||T1||/||T2|| : 10.1858
|
||
|
||
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 | 33 | | 0.825882 |
|
||
| 5 2 | 2 1 | 34 | | 0.501358 |
|
||
| 5 2 | 3 1 | 35 | | 0.200278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.025380 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.020379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2601 % / 1.8809 %
|
||
|
||
||T1||/||T2|| : 6.7607
|
||
|
||
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 | 33 | | -0.511191 |
|
||
| 5 2 | 2 1 | 34 | | 0.822136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.043394 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.042669 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.045315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
|
||
Printed all double excitations greater than 0.029264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.2111147758 5.7447252760
|
||
2 0.4414332188 12.0120089206
|
||
3 0.6271622532 17.0659530339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.990632017609116
|
||
@@ 7 2 -108.760313574554459
|
||
@@ 7 3 -108.574584540180325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4596 %
|
||
|
||
Double Excitation Contribution : 5.5404 %
|
||
|
||
||T1||/||T2|| : 4.1291
|
||
|
||
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 | 17 | | 0.959976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.057561 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073663 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.124299 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194381
|
||
|
||
Printed all double excitations greater than 0.047076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8164 %
|
||
|
||
Double Excitation Contribution : 4.1836 %
|
||
|
||
||T1||/||T2|| : 4.7857
|
||
|
||
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 | 41 | | 0.845811 |
|
||
| 5 3 | 2 1 | 42 | | 0.449214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.064081 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.041185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.195772
|
||
|
||
Printed all double excitations greater than 0.040908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3421 %
|
||
|
||
Double Excitation Contribution : 8.6579 %
|
||
|
||
||T1||/||T2|| : 3.2481
|
||
|
||
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 | 41 | | -0.425914 |
|
||
| 5 3 | 2 1 | 42 | | 0.843452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.154384 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.065987 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.069530 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | 25716 | 0.072609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.191146
|
||
|
||
Printed all double excitations greater than 0.058849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.1681649876 4.5760020883
|
||
2 0.3953780098 10.7587829335
|
||
3 0.6210353238 16.8992308052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.033581805781807
|
||
@@ 7 2 -108.806368783556920
|
||
@@ 7 3 -108.580711469535217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1980 % / 1.0560 %
|
||
|
||
||T1||/||T2|| : 8.8739
|
||
|
||
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 | 17 | | 0.978571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024270 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.043861 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029637 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.022745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198742
|
||
|
||
|
||
Printed all double excitations greater than 0.022396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 0.8192 %
|
||
|
||
||T1||/||T2|| : 10.1858
|
||
|
||
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 | 41 | | 0.825882 |
|
||
| 5 3 | 2 1 | 42 | | 0.501358 |
|
||
| 5 3 | 3 1 | 43 | | 0.200278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.025380 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.020379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2601 % / 1.8809 %
|
||
|
||
||T1||/||T2|| : 6.7607
|
||
|
||
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 | 41 | | -0.511191 |
|
||
| 5 3 | 2 1 | 42 | | 0.822136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.043394 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.042669 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.045315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
|
||
Printed all double excitations greater than 0.029264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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 0.1882263203 5.1218987192
|
||
2 0.2100577191 5.7159612999
|
||
3 0.7158342048 19.4788395771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.013520473114255
|
||
@@ 8 2 -108.991689074311182
|
||
@@ 8 3 -108.485912588593095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8179 %
|
||
|
||
Double Excitation Contribution : 3.1821 %
|
||
|
||
||T1||/||T2|| : 5.5160
|
||
|
||
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 | 33 | | -0.687289 |
|
||
| 7 2 | 1 1 | 17 | | 0.687289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007621 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007621 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.011597 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010965 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.009895 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.011597 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010965 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.009895 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010846 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.032378 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.018290 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.016992 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007643 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010852 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010347 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007724 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.025232 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023552 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.017279 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.007767 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010852 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011842 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008118 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.012477 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007934 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.032378 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.018290 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.016992 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007643 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010852 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011842 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008118 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010347 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007724 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.012477 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007934 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010846 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.025232 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023552 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.017279 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.007767 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010852 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011987 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008038 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.020708 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.008954 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012390 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.020708 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012390 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.008954 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007892 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007892 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008553 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008553 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021316 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.021316 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013880 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013880 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007480 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011987 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008038 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.008954 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.008954 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.020708 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012390 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.020708 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012390 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.021316 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007892 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008553 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007892 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008553 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021316 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013880 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013880 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007480 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010846 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.012290 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010852 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.021889 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.015929 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.012003 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008430 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015229 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008639 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010852 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011842 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007515 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008118 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.014743 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.021191 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013099 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010846 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012003 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010852 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.014743 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.021191 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.012290 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008639 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013099 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008430 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010852 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011842 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007515 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008118 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.021889 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.015929 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196792
|
||
|
||
Printed all double excitations greater than 0.007135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4128 %
|
||
|
||
Double Excitation Contribution : 4.5872 %
|
||
|
||
||T1||/||T2|| : 4.5607
|
||
|
||
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 | 33 | | 0.683282 |
|
||
| 7 2 | 1 1 | 17 | | 0.683282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.056100 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.056100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.195359
|
||
|
||
Printed all double excitations greater than 0.042835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8059 %
|
||
|
||
Double Excitation Contribution : 12.1941 %
|
||
|
||
||T1||/||T2|| : 2.6834
|
||
|
||
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 | 34 | | 0.651807 |
|
||
| 7 2 | 2 1 | 18 | | 0.651784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.092874 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.096930 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.092876 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.096928 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.119630 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.086653 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.086655 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.119632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.187410
|
||
|
||
Printed all double excitations greater than 0.069840
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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 0.1393275322 3.7912950085
|
||
2 0.1766710157 4.8074628881
|
||
3 0.7156846424 19.4747697775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.062419261228271
|
||
@@ 8 2 -109.025075777640723
|
||
@@ 8 3 -108.486062150984267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0940 % / 0.6062 %
|
||
|
||
||T1||/||T2|| : 11.9079
|
||
|
||
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 | 33 | | 0.693787 |
|
||
| 7 2 | 1 1 | 17 | | 0.693787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003810 |
|
||
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003373 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003810 |
|
||
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003373 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004005 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004005 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006430 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005802 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005323 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006430 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005802 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005323 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008365 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007214 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005440 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005553 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003852 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013984 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008975 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008001 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003678 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008365 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007214 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005440 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005553 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003852 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013984 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008975 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008001 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003678 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006057 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004024 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010492 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003997 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003558 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006286 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003418 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004713 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004198 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003472 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003664 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003383 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004251 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012396 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003579 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004463 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003849 |
|
||
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.003483 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005845 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003766 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004130 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003506 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005514 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004700 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003387 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010411 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006833 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003454 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003523 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006057 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004024 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003558 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004251 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003418 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004713 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004198 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010492 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006286 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003664 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003472 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003383 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003997 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010411 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004463 |
|
||
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.003483 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005845 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003766 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003849 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004130 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003387 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005514 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003506 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004700 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006833 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012396 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003579 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003454 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003523 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005024 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005330 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003385 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008584 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.006203 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004792 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006885 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004007 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005680 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005836 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003710 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003556 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004030 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006720 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003957 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005024 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005330 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003385 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.004792 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005680 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006720 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004007 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003957 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005836 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003710 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004030 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008584 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006203 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006885 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.003347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 1.0054 %
|
||
|
||
||T1||/||T2|| : 9.4072
|
||
|
||
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 | 33 | | 0.694334 |
|
||
| 7 2 | 1 1 | 17 | | -0.694334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.027983 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.027983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198879
|
||
|
||
|
||
Printed all double excitations greater than 0.021141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3190 % / 2.8445 %
|
||
|
||
||T1||/||T2|| : 5.5327
|
||
|
||
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 | 34 | | 0.681271 |
|
||
| 7 2 | 2 1 | 18 | | 0.681268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.054076 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.054076 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.038268 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035829 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035830 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.038268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.196811
|
||
|
||
|
||
Printed all double excitations greater than 0.035572
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2017467933821138
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2595489803657500
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2447275500742876
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2465878750575996
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2470992499605984
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2473929017743615
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2475463912601725
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2476001356007629
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2476114294365459
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2476138002645172
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2476130980800804
|
||
Iter. 11: Coupled cluster CC3 energy : -109.2476138509210415
|
||
Iter. 12: Coupled cluster CC3 energy : -109.2476139222866038
|
||
Iter. 13: Coupled cluster CC3 energy : -109.2476140338597617
|
||
Iter. 14: Coupled cluster CC3 energy : -109.2476140688880548
|
||
Iter. 15: Coupled cluster CC3 energy : -109.2476140901764126
|
||
Iter. 16: Coupled cluster CC3 energy : -109.2476140923433263
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.247614092343
|
||
Final 2-norm of the CC vector function: 2.01429535D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
|
||
Total RSTAR energy: -109.2017467934
|
||
|
||
Total CC3 energy: -109.2476140923
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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= 0.492788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2713221838 7.3830521871
|
||
2 0.4003955282 10.8953165537
|
||
3 0.4143766709 11.2757627990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.976291908580706
|
||
@@ 1 2 -108.847218564147781
|
||
@@ 1 3 -108.833237421462343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9390 %
|
||
|
||
Double Excitation Contribution : 99.0610 %
|
||
|
||
||T1||/||T2|| : 0.0974
|
||
|
||
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 | 28 | | -0.023922 |
|
||
| 2 2 | 1 1 | 55 | | -0.056996 |
|
||
| 2 2 | 2 1 | 56 | | -0.022062 |
|
||
| 3 3 | 1 1 | 70 | | -0.056996 |
|
||
| 3 3 | 2 1 | 71 | | -0.022062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.378912 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.378912 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.755220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
Printed all single excitations greater than 0.019380
|
||
|
||
Printed all double excitations greater than 0.199059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3337 %
|
||
|
||
Double Excitation Contribution : 99.6663 %
|
||
|
||
||T1||/||T2|| : 0.0579
|
||
|
||
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 | 30 | | -0.012267 |
|
||
| 2 2 | 1 1 | 55 | | 0.033298 |
|
||
| 2 2 | 2 1 | 56 | | 0.014123 |
|
||
| 3 3 | 1 1 | 70 | | -0.033298 |
|
||
| 3 3 | 2 1 | 71 | | -0.014123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.219319 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.219319 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.607474 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.607474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9149
|
||
|
||
Printed all single excitations greater than 0.011554
|
||
|
||
Printed all double excitations greater than 0.199666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6102 %
|
||
|
||
Double Excitation Contribution : 93.3898 %
|
||
|
||
||T1||/||T2|| : 0.2660
|
||
|
||
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 | 55 | | 0.165563 |
|
||
| 2 2 | 2 1 | 56 | | 0.056542 |
|
||
| 3 3 | 1 1 | 70 | | -0.165563 |
|
||
| 3 3 | 2 1 | 71 | | -0.056542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.524384 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.524384 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.299782 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.299782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8893
|
||
|
||
Printed all single excitations greater than 0.051421
|
||
|
||
Printed all double excitations greater than 0.193277
|
||
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= 0.414377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273961 7.454854
|
||
2 0.403680 10.984688
|
||
3 0.416846 11.342966
|
||
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= 0.416846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273870 7.452382
|
||
2 0.403582 10.982021
|
||
3 0.416776 11.341060
|
||
|
||
Converged root to diff. 0.000070 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.830837778398674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9531 %
|
||
|
||
Double Excitation Contribution : 99.0469 %
|
||
|
||
||T1||/||T2|| : 0.0981
|
||
|
||
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 | 28 | | -0.023621 |
|
||
| 2 2 | 1 1 | 55 | | -0.057486 |
|
||
| 2 2 | 2 1 | 56 | | -0.022235 |
|
||
| 3 3 | 1 1 | 70 | | -0.057486 |
|
||
| 3 3 | 2 1 | 71 | | -0.022235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.379025 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.379025 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.754967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
Printed all single excitations greater than 0.019526
|
||
|
||
Printed all double excitations greater than 0.199045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3314 %
|
||
|
||
Double Excitation Contribution : 99.6686 %
|
||
|
||
||T1||/||T2|| : 0.0577
|
||
|
||
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 | 30 | | -0.011799 |
|
||
| 2 2 | 1 1 | 55 | | 0.033415 |
|
||
| 2 2 | 2 1 | 56 | | 0.013883 |
|
||
| 3 3 | 1 1 | 70 | | -0.033415 |
|
||
| 3 3 | 2 1 | 71 | | -0.013883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.214472 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.214472 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.611839 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.611839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9184
|
||
|
||
Printed all single excitations greater than 0.011514
|
||
|
||
Printed all double excitations greater than 0.199668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9523 %
|
||
|
||
Double Excitation Contribution : 93.0477 %
|
||
|
||
||T1||/||T2|| : 0.2733
|
||
|
||
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 | 55 | | 0.170133 |
|
||
| 2 2 | 2 1 | 56 | | 0.057427 |
|
||
| 3 3 | 1 1 | 70 | | -0.170133 |
|
||
| 3 3 | 2 1 | 71 | | -0.057427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.527602 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.527602 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.292076 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.292076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8898
|
||
|
||
Printed all single excitations greater than 0.052734
|
||
|
||
Printed all double excitations greater than 0.192923
|
||
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= 0.403582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274301 7.464119
|
||
2 0.404113 10.996487
|
||
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= 0.404113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274285 7.463665
|
||
2 0.404093 10.995925
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.843521273667818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9550 %
|
||
|
||
Double Excitation Contribution : 99.0450 %
|
||
|
||
||T1||/||T2|| : 0.0982
|
||
|
||
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 | 28 | | -0.023588 |
|
||
| 2 2 | 1 1 | 55 | | -0.057546 |
|
||
| 2 2 | 2 1 | 56 | | -0.022270 |
|
||
| 3 3 | 1 1 | 70 | | -0.057546 |
|
||
| 3 3 | 2 1 | 71 | | -0.022270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.379046 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.379046 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.754929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
Printed all single excitations greater than 0.019545
|
||
|
||
Printed all double excitations greater than 0.199043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3341 %
|
||
|
||
Double Excitation Contribution : 99.6659 %
|
||
|
||
||T1||/||T2|| : 0.0579
|
||
|
||
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 | 30 | | -0.011755 |
|
||
| 2 2 | 1 1 | 55 | | 0.033602 |
|
||
| 2 2 | 2 1 | 56 | | 0.013920 |
|
||
| 3 3 | 1 1 | 70 | | -0.033602 |
|
||
| 3 3 | 2 1 | 71 | | -0.013920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.214347 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.214347 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.612168 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.612168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9188
|
||
|
||
Printed all single excitations greater than 0.011561
|
||
|
||
Printed all double excitations greater than 0.199666
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.274285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278301 7.572960
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278185 7.569812
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278189 7.569903
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.969425272560329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9782 %
|
||
|
||
Double Excitation Contribution : 99.0218 %
|
||
|
||
||T1||/||T2|| : 0.0994
|
||
|
||
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 | 28 | | -0.023144 |
|
||
| 2 2 | 1 1 | 55 | | -0.058326 |
|
||
| 2 2 | 2 1 | 56 | | -0.022537 |
|
||
| 3 3 | 1 1 | 70 | | -0.058326 |
|
||
| 3 3 | 2 1 | 71 | | -0.022537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.379288 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.379288 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.754492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9302
|
||
|
||
Printed all single excitations greater than 0.019780
|
||
|
||
Printed all double excitations greater than 0.199019
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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= 0.530618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2725948468 7.4176831102
|
||
2 0.4389683627 11.9449367746
|
||
3 0.4417758253 12.0213317166
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.975019245534170
|
||
@@ 1 2 -108.808645729601039
|
||
@@ 1 3 -108.805838267055861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0680 % / 99.6169 %
|
||
|
||
||T1||/||T2|| : 0.0562
|
||
|
||
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 | 55 | | 0.034866 |
|
||
| 3 3 | 1 1 | 70 | | -0.034866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.011226
|
||
|
||
|
||
Printed all double excitations greater than 0.199685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3314 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5627 % / 83.1059 %
|
||
|
||
||T1||/||T2|| : 0.2813
|
||
|
||
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 | 55 | | -0.172240 |
|
||
| 2 2 | 2 1 | 56 | | -0.062839 |
|
||
| 3 3 | 1 1 | 70 | | 0.172240 |
|
||
| 3 3 | 2 1 | 71 | | 0.062839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.862627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9008
|
||
|
||
|
||
Printed all single excitations greater than 0.054153
|
||
|
||
|
||
Printed all double excitations greater than 0.192529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9530 %
|
||
|
||
Double Excitation Contribution (+/-): 81.0972 % / 14.9498 %
|
||
|
||
||T1||/||T2|| : 0.2029
|
||
|
||
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 | 28 | | -0.047454 |
|
||
| 2 2 | 1 1 | 55 | | -0.087440 |
|
||
| 3 3 | 1 1 | 70 | | -0.087440 |
|
||
| 5 5 | 1 1 | 85 | | 0.103404 |
|
||
| 5 5 | 2 1 | 86 | | 0.068511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.835131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8546
|
||
|
||
|
||
Printed all single excitations greater than 0.039765
|
||
|
||
|
||
Printed all double excitations greater than 0.196007
|
||
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= 0.441776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275570 7.498643
|
||
2 0.442601 12.043794
|
||
3 0.445733 12.129017
|
||
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= 0.445733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275441 7.495136
|
||
2 0.442446 12.039560
|
||
3 0.445562 12.124368
|
||
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= 0.445562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275447 7.495287
|
||
2 0.442451 12.039717
|
||
3 0.445569 12.124550
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.802045072366525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0680 % / 99.6160 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
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 | 55 | | 0.034922 |
|
||
| 3 3 | 1 1 | 70 | | -0.034922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.011244
|
||
|
||
|
||
Printed all double excitations greater than 0.199684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9975 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4639 % / 82.5386 %
|
||
|
||
||T1||/||T2|| : 0.2948
|
||
|
||
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 | 55 | | -0.180963 |
|
||
| 2 2 | 2 1 | 56 | | -0.063874 |
|
||
| 3 3 | 1 1 | 70 | | 0.180963 |
|
||
| 3 3 | 2 1 | 71 | | 0.063874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.859689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9015
|
||
|
||
|
||
Printed all single excitations greater than 0.056560
|
||
|
||
|
||
Printed all double excitations greater than 0.191836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3965 %
|
||
|
||
Double Excitation Contribution (+/-): 80.7476 % / 14.8559 %
|
||
|
||
||T1||/||T2|| : 0.2144
|
||
|
||
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 | 28 | | -0.048914 |
|
||
| 2 2 | 1 1 | 55 | | -0.097021 |
|
||
| 3 3 | 1 1 | 70 | | -0.097021 |
|
||
| 5 5 | 1 1 | 85 | | 0.104719 |
|
||
| 5 5 | 2 1 | 86 | | 0.069136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.833485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8554
|
||
|
||
|
||
Printed all single excitations greater than 0.041936
|
||
|
||
|
||
Printed all double excitations greater than 0.195554
|
||
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= 0.442451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275548 7.498045
|
||
2 0.442573 12.043011
|
||
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= 0.442573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275544 7.497937
|
||
2 0.442568 12.042901
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.805045619610851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0680 % / 99.6159 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
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 | 55 | | 0.034925 |
|
||
| 3 3 | 1 1 | 70 | | -0.034925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.011245
|
||
|
||
|
||
Printed all double excitations greater than 0.199684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0165 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4628 % / 82.5207 %
|
||
|
||
||T1||/||T2|| : 0.2952
|
||
|
||
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 | 55 | | -0.181201 |
|
||
| 2 2 | 2 1 | 56 | | -0.063923 |
|
||
| 3 3 | 1 1 | 70 | | 0.181201 |
|
||
| 3 3 | 2 1 | 71 | | 0.063923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.859590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9015
|
||
|
||
|
||
Printed all single excitations greater than 0.056627
|
||
|
||
|
||
Printed all double excitations greater than 0.191816
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280654 7.636971
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.280654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280505 7.632940
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.280505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280510 7.633057
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.967104382385358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.6139 %
|
||
|
||
||T1||/||T2|| : 0.0565
|
||
|
||
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 | 55 | | 0.035040 |
|
||
| 3 3 | 1 1 | 70 | | -0.035040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.011282
|
||
|
||
|
||
Printed all double excitations greater than 0.199682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.537241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3295473935 8.9674407399
|
||
2 0.4365486350 11.8790926342
|
||
3 0.4864476435 13.2369137253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.918066698842310
|
||
@@ 2 2 -108.811065457309553
|
||
@@ 2 3 -108.761166448842459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8041 %
|
||
|
||
Double Excitation Contribution : 84.1959 %
|
||
|
||
||T1||/||T2|| : 0.4333
|
||
|
||
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 | 66 | | 0.380996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210279 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.666249 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.536771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.079509
|
||
|
||
Printed all double excitations greater than 0.183517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9345 %
|
||
|
||
Double Excitation Contribution : 94.0655 %
|
||
|
||
||T1||/||T2|| : 0.2512
|
||
|
||
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 | 31 | | 0.061495 |
|
||
| 2 1 | 1 2 | 16 | | -0.051385 |
|
||
| 6 5 | 1 1 | 66 | | 0.222821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.368992 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.803823 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.296321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.048722
|
||
|
||
Printed all double excitations greater than 0.193975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9116 %
|
||
|
||
Double Excitation Contribution : 34.0884 %
|
||
|
||
||T1||/||T2|| : 1.3905
|
||
|
||
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 | 66 | | 0.792203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.291961 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.140539 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.194899 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.124224 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.212299 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.203885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
Printed all single excitations greater than 0.162372
|
||
|
||
Printed all double excitations greater than 0.116770
|
||
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= 0.486448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331791 9.028479
|
||
2 0.438828 11.941111
|
||
3 0.487656 13.269803
|
||
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= 0.487656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331732 9.026878
|
||
2 0.438777 11.939721
|
||
3 0.487648 13.269580
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.759965985655555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.1975 %
|
||
|
||
Double Excitation Contribution : 83.8025 %
|
||
|
||
||T1||/||T2|| : 0.4396
|
||
|
||
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 | 66 | | 0.385798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209718 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.665062 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.534897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.080492
|
||
|
||
Printed all double excitations greater than 0.183087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2597 %
|
||
|
||
Double Excitation Contribution : 93.7403 %
|
||
|
||
||T1||/||T2|| : 0.2584
|
||
|
||
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 | 31 | | 0.063498 |
|
||
| 2 1 | 1 2 | 16 | | -0.051889 |
|
||
| 6 5 | 1 1 | 66 | | 0.229149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.364025 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.802479 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.299833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.050039
|
||
|
||
Printed all double excitations greater than 0.193639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9934 %
|
||
|
||
Double Excitation Contribution : 34.0066 %
|
||
|
||
||T1||/||T2|| : 1.3931
|
||
|
||
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 | 66 | | 0.792881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.283422 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.140373 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.194137 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.136350 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.215068 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.204704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.162473
|
||
|
||
Printed all double excitations greater than 0.116630
|
||
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= 0.438777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333796 9.083062
|
||
2 0.440875 11.996820
|
||
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= 0.440875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333711 9.080740
|
||
2 0.440787 11.994431
|
||
|
||
Converged root to diff. 0.000088 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.806826840813414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5648 %
|
||
|
||
Double Excitation Contribution : 83.4352 %
|
||
|
||
||T1||/||T2|| : 0.4456
|
||
|
||
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 | 66 | | 0.390237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209299 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.663958 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.533073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.081400
|
||
|
||
Printed all double excitations greater than 0.182686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5843 %
|
||
|
||
Double Excitation Contribution : 93.4157 %
|
||
|
||
||T1||/||T2|| : 0.2655
|
||
|
||
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 | 31 | | 0.065322 |
|
||
| 2 1 | 1 2 | 16 | | -0.052180 |
|
||
| 6 5 | 1 1 | 66 | | 0.235368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.359440 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.801042 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.303125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.051320
|
||
|
||
Printed all double excitations greater than 0.193304
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.333711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337908 9.194938
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337755 9.190780
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337761 9.190938
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.909853313418111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.3320 %
|
||
|
||
Double Excitation Contribution : 82.6680 %
|
||
|
||
||T1||/||T2|| : 0.4579
|
||
|
||
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 | 66 | | 0.399352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.208381 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.661670 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.529249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.083263
|
||
|
||
Printed all double excitations greater than 0.181844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.478822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3138613828 8.5406026772
|
||
2 0.3359883706 9.1427086436
|
||
3 0.3974071641 10.8139990298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.933752709501690
|
||
@@ 2 2 -108.911625721701611
|
||
@@ 2 3 -108.850206928253129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5068 %
|
||
|
||
Double Excitation Contribution (+/-): 9.8485 % / 83.6448 %
|
||
|
||
||T1||/||T2|| : 0.2638
|
||
|
||
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 | 16 | | -0.119010 |
|
||
| 2 1 | 2 2 | 17 | | -0.053403 |
|
||
| 6 5 | 1 1 | 66 | | -0.210188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.300547 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.576991 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.660057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.051017
|
||
|
||
|
||
Printed all double excitations greater than 0.193384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.9896 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0903 % / 30.9202 %
|
||
|
||
||T1||/||T2|| : 1.0832
|
||
|
||
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 | 66 | | 0.721227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.376291 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.439201 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.214991 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.206661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.146955
|
||
|
||
|
||
Printed all double excitations greater than 0.135662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8248 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4529 % / 10.7223 %
|
||
|
||
||T1||/||T2|| : 1.9891
|
||
|
||
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 | 66 | | 0.873149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.297644 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.126545 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.160083 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.136649 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.149980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.178689
|
||
|
||
|
||
Printed all double excitations greater than 0.089834
|
||
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= 0.397407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317536 8.640601
|
||
2 0.339320 9.233358
|
||
3 0.399207 10.862973
|
||
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= 0.399207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317459 8.638491
|
||
2 0.339257 9.231665
|
||
3 0.399183 10.862315
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.848431343778785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7209 %
|
||
|
||
Double Excitation Contribution (+/-): 9.6886 % / 83.5905 %
|
||
|
||
||T1||/||T2|| : 0.2684
|
||
|
||
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 | 16 | | -0.120683 |
|
||
| 2 1 | 2 2 | 17 | | -0.053769 |
|
||
| 6 5 | 1 1 | 66 | | -0.213980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.298023 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.575383 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.660958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.051849
|
||
|
||
|
||
Printed all double excitations greater than 0.193162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4960 %
|
||
|
||
Double Excitation Contribution (+/-): 14.1555 % / 29.3485 %
|
||
|
||
||T1||/||T2|| : 1.1396
|
||
|
||
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 | 66 | | 0.737667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.364248 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.427094 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.219694 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.190120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.150328
|
||
|
||
|
||
Printed all double excitations greater than 0.131915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4425 %
|
||
|
||
Double Excitation Contribution (+/-): 10.0085 % / 10.5489 %
|
||
|
||
||T1||/||T2|| : 1.9658
|
||
|
||
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 | 66 | | 0.871269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.306423 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.137017 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.146027 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.119193 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.163850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.178261
|
||
|
||
|
||
Printed all double excitations greater than 0.090681
|
||
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= 0.339257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320005 8.707772
|
||
2 0.341495 9.292556
|
||
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= 0.341495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319914 8.705306
|
||
2 0.341418 9.290453
|
||
|
||
Converged root to diff. 0.000077 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.906196199042526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8753 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5861 % / 83.5386 %
|
||
|
||
||T1||/||T2|| : 0.2717
|
||
|
||
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 | 16 | | -0.121786 |
|
||
| 2 1 | 2 2 | 17 | | -0.054021 |
|
||
| 6 5 | 1 1 | 66 | | -0.216734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.296392 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.574247 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.052442
|
||
|
||
|
||
Printed all double excitations greater than 0.193002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.2222 %
|
||
|
||
Double Excitation Contribution (+/-): 13.4987 % / 28.2791 %
|
||
|
||
||T1||/||T2|| : 1.1805
|
||
|
||
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 | 66 | | 0.748774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.355553 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.418375 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.223036 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.178383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.152607
|
||
|
||
|
||
Printed all double excitations greater than 0.129272
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320799 8.729396
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320764 8.728421
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.926850501877709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9191 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5564 % / 83.5245 %
|
||
|
||
||T1||/||T2|| : 0.2726
|
||
|
||
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 | 16 | | -0.122114 |
|
||
| 2 1 | 2 2 | 17 | | -0.054123 |
|
||
| 6 5 | 1 1 | 66 | | -0.217487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.295912 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.574072 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.052608
|
||
|
||
|
||
Printed all double excitations greater than 0.192957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.537241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3295473935 8.9674407399
|
||
2 0.4365486350 11.8790926342
|
||
3 0.4864476435 13.2369137253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.918066698842296
|
||
@@ 3 2 -108.811065457309567
|
||
@@ 3 3 -108.761166448842445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8041 %
|
||
|
||
Double Excitation Contribution : 84.1959 %
|
||
|
||
||T1||/||T2|| : 0.4333
|
||
|
||
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 | 66 | | 0.380996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.666249 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210279 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.536771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.079509
|
||
|
||
Printed all double excitations greater than 0.183517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9345 %
|
||
|
||
Double Excitation Contribution : 94.0655 %
|
||
|
||
||T1||/||T2|| : 0.2512
|
||
|
||
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 | 39 | | 0.061495 |
|
||
| 3 1 | 1 2 | 16 | | -0.051385 |
|
||
| 7 5 | 1 1 | 66 | | 0.222821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.368992 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.296321 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.803823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.048722
|
||
|
||
Printed all double excitations greater than 0.193975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9116 %
|
||
|
||
Double Excitation Contribution : 34.0884 %
|
||
|
||
||T1||/||T2|| : 1.3905
|
||
|
||
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 | 66 | | 0.792203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.124224 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.194899 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.291961 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.140539 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.203885 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.212299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
Printed all single excitations greater than 0.162372
|
||
|
||
Printed all double excitations greater than 0.116770
|
||
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= 0.486448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331791 9.028479
|
||
2 0.438828 11.941111
|
||
3 0.487656 13.269803
|
||
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= 0.487656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331732 9.026878
|
||
2 0.438777 11.939721
|
||
3 0.487648 13.269580
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.759965985655541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.1975 %
|
||
|
||
Double Excitation Contribution : 83.8025 %
|
||
|
||
||T1||/||T2|| : 0.4396
|
||
|
||
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 | 66 | | 0.385798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.665062 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209718 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.534897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.080492
|
||
|
||
Printed all double excitations greater than 0.183087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2597 %
|
||
|
||
Double Excitation Contribution : 93.7403 %
|
||
|
||
||T1||/||T2|| : 0.2584
|
||
|
||
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 | 39 | | 0.063498 |
|
||
| 3 1 | 1 2 | 16 | | -0.051889 |
|
||
| 7 5 | 1 1 | 66 | | 0.229149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.364025 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.299833 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.802479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.050039
|
||
|
||
Printed all double excitations greater than 0.193639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9934 %
|
||
|
||
Double Excitation Contribution : 34.0066 %
|
||
|
||
||T1||/||T2|| : 1.3931
|
||
|
||
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 | 66 | | 0.792881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.136350 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.194137 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.283422 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.140373 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.204704 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.215068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.162473
|
||
|
||
Printed all double excitations greater than 0.116630
|
||
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= 0.438777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333796 9.083062
|
||
2 0.440875 11.996820
|
||
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= 0.440875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333711 9.080740
|
||
2 0.440787 11.994431
|
||
|
||
Converged root to diff. 0.000088 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.806826840813429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5648 %
|
||
|
||
Double Excitation Contribution : 83.4352 %
|
||
|
||
||T1||/||T2|| : 0.4456
|
||
|
||
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 | 66 | | 0.390237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.663958 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209299 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.533073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.081400
|
||
|
||
Printed all double excitations greater than 0.182686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5843 %
|
||
|
||
Double Excitation Contribution : 93.4157 %
|
||
|
||
||T1||/||T2|| : 0.2655
|
||
|
||
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 | 39 | | 0.065322 |
|
||
| 3 1 | 1 2 | 16 | | -0.052180 |
|
||
| 7 5 | 1 1 | 66 | | 0.235368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.359440 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.303125 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.801042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.051320
|
||
|
||
Printed all double excitations greater than 0.193304
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.333711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337908 9.194938
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337755 9.190780
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337761 9.190938
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.909853313418097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.3320 %
|
||
|
||
Double Excitation Contribution : 82.6680 %
|
||
|
||
||T1||/||T2|| : 0.4579
|
||
|
||
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 | 66 | | 0.399352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.661670 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.208381 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.529249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.083263
|
||
|
||
Printed all double excitations greater than 0.181844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.478822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3138613828 8.5406026772
|
||
2 0.3359883706 9.1427086436
|
||
3 0.3974071641 10.8139990298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.933752709501675
|
||
@@ 3 2 -108.911625721701611
|
||
@@ 3 3 -108.850206928253129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5068 %
|
||
|
||
Double Excitation Contribution (+/-): 9.8485 % / 83.6448 %
|
||
|
||
||T1||/||T2|| : 0.2638
|
||
|
||
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 | 16 | | -0.119010 |
|
||
| 3 1 | 2 2 | 17 | | -0.053403 |
|
||
| 7 5 | 1 1 | 66 | | -0.210188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.576991 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.300547 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.660057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.051017
|
||
|
||
|
||
Printed all double excitations greater than 0.193384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.9896 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0903 % / 30.9202 %
|
||
|
||
||T1||/||T2|| : 1.0832
|
||
|
||
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 | 66 | | 0.721227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.214991 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.439201 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.376291 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.206661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.146955
|
||
|
||
|
||
Printed all double excitations greater than 0.135662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8248 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4529 % / 10.7223 %
|
||
|
||
||T1||/||T2|| : 1.9891
|
||
|
||
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 | 66 | | 0.873149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.160083 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.126545 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.297644 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.149980 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.136649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.178689
|
||
|
||
|
||
Printed all double excitations greater than 0.089834
|
||
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= 0.397407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317536 8.640601
|
||
2 0.339320 9.233358
|
||
3 0.399207 10.862973
|
||
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= 0.399207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317459 8.638491
|
||
2 0.339257 9.231665
|
||
3 0.399183 10.862315
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.848431343778785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7209 %
|
||
|
||
Double Excitation Contribution (+/-): 9.6886 % / 83.5905 %
|
||
|
||
||T1||/||T2|| : 0.2684
|
||
|
||
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 | 16 | | -0.120683 |
|
||
| 3 1 | 2 2 | 17 | | -0.053769 |
|
||
| 7 5 | 1 1 | 66 | | -0.213980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.575383 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.298023 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.660958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.051849
|
||
|
||
|
||
Printed all double excitations greater than 0.193162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4960 %
|
||
|
||
Double Excitation Contribution (+/-): 14.1555 % / 29.3485 %
|
||
|
||
||T1||/||T2|| : 1.1396
|
||
|
||
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 | 66 | | 0.737667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.219694 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.427094 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.364248 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.190120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.150328
|
||
|
||
|
||
Printed all double excitations greater than 0.131915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4425 %
|
||
|
||
Double Excitation Contribution (+/-): 10.0085 % / 10.5489 %
|
||
|
||
||T1||/||T2|| : 1.9658
|
||
|
||
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 | 66 | | 0.871269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.146027 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.137017 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.306423 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.163850 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.119193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.178261
|
||
|
||
|
||
Printed all double excitations greater than 0.090681
|
||
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= 0.339257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320005 8.707772
|
||
2 0.341495 9.292556
|
||
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= 0.341495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319914 8.705306
|
||
2 0.341418 9.290453
|
||
|
||
Converged root to diff. 0.000077 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.906196199042526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8753 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5861 % / 83.5386 %
|
||
|
||
||T1||/||T2|| : 0.2717
|
||
|
||
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 | 16 | | -0.121786 |
|
||
| 3 1 | 2 2 | 17 | | -0.054021 |
|
||
| 7 5 | 1 1 | 66 | | -0.216734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.574247 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.296392 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.052442
|
||
|
||
|
||
Printed all double excitations greater than 0.193002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.2222 %
|
||
|
||
Double Excitation Contribution (+/-): 13.4987 % / 28.2791 %
|
||
|
||
||T1||/||T2|| : 1.1805
|
||
|
||
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 | 66 | | 0.748774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.223036 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.418375 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.355553 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.178383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.152607
|
||
|
||
|
||
Printed all double excitations greater than 0.129272
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320799 8.729396
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320764 8.728421
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.926850501877709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9191 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5564 % / 83.5245 %
|
||
|
||
||T1||/||T2|| : 0.2726
|
||
|
||
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 | 16 | | -0.122114 |
|
||
| 3 1 | 2 2 | 17 | | -0.054123 |
|
||
| 7 5 | 1 1 | 66 | | -0.217487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.574072 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.295912 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.052608
|
||
|
||
|
||
Printed all double excitations greater than 0.192957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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= 0.492788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3401386672 9.2556439586
|
||
2 0.4003954338 10.8953139841
|
||
3 0.4143762675 11.2757518233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.907475425116573
|
||
@@ 4 2 -108.847218658579706
|
||
@@ 4 3 -108.833237824810070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0280 %
|
||
|
||
Double Excitation Contribution : 99.9720 %
|
||
|
||
||T1||/||T2|| : 0.0167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | -0.011241 |
|
||
| 2 3 | 11 1 | 42 | | -0.003581 |
|
||
| 3 2 | 5 1 | 21 | | 0.011241 |
|
||
| 3 2 | 11 1 | 27 | | 0.003581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487893 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487893 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487893 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.003346
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1748 %
|
||
|
||
Double Excitation Contribution : 99.8252 %
|
||
|
||
||T1||/||T2|| : 0.0419
|
||
|
||
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 | 32 | | 0.024102 |
|
||
| 2 3 | 2 1 | 33 | | 0.010223 |
|
||
| 3 2 | 1 1 | 17 | | 0.024102 |
|
||
| 3 2 | 2 1 | 18 | | 0.010223 |
|
||
| 4 1 | 1 2 | 9 | | -0.008879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.264754 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.280912 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.598400 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.598400 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.280912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.008363
|
||
|
||
Printed all double excitations greater than 0.199825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6733 %
|
||
|
||
Double Excitation Contribution : 96.3267 %
|
||
|
||
||T1||/||T2|| : 0.1953
|
||
|
||
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 | 32 | | -0.123419 |
|
||
| 2 3 | 2 1 | 33 | | -0.042149 |
|
||
| 3 2 | 1 1 | 17 | | -0.123419 |
|
||
| 3 2 | 2 1 | 18 | | -0.042149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.269801 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.614379 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.614379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9283
|
||
|
||
Printed all single excitations greater than 0.038332
|
||
|
||
Printed all double excitations greater than 0.196292
|
||
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= 0.414376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342527 9.320621
|
||
2 0.403680 10.984691
|
||
3 0.416847 11.342976
|
||
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= 0.416847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342453 9.318620
|
||
2 0.403581 10.981991
|
||
3 0.416771 11.340913
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.830843191530661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0281 %
|
||
|
||
Double Excitation Contribution : 99.9719 %
|
||
|
||
||T1||/||T2|| : 0.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | -0.011257 |
|
||
| 2 3 | 11 1 | 42 | | -0.003584 |
|
||
| 3 2 | 5 1 | 21 | | 0.011257 |
|
||
| 3 2 | 11 1 | 27 | | 0.003584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487856 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487856 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487856 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.003351
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1738 %
|
||
|
||
Double Excitation Contribution : 99.8262 %
|
||
|
||
||T1||/||T2|| : 0.0417
|
||
|
||
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 | 32 | | 0.024197 |
|
||
| 2 3 | 2 1 | 33 | | 0.010051 |
|
||
| 3 2 | 1 1 | 17 | | 0.024197 |
|
||
| 3 2 | 2 1 | 18 | | 0.010051 |
|
||
| 4 1 | 1 2 | 9 | | -0.008540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.252458 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.287497 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.598009 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.598009 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.287497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.008337
|
||
|
||
Printed all double excitations greater than 0.199826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8722 %
|
||
|
||
Double Excitation Contribution : 96.1278 %
|
||
|
||
||T1||/||T2|| : 0.2007
|
||
|
||
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 | 32 | | -0.126970 |
|
||
| 2 3 | 2 1 | 33 | | -0.042857 |
|
||
| 3 2 | 1 1 | 17 | | -0.126970 |
|
||
| 3 2 | 2 1 | 18 | | -0.042857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.266344 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.611758 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.611758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9249
|
||
|
||
Printed all single excitations greater than 0.039356
|
||
|
||
Printed all double excitations greater than 0.196090
|
||
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= 0.403581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342845 9.329293
|
||
2 0.404113 10.996476
|
||
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= 0.404113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342829 9.328865
|
||
2 0.404092 10.995901
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.843522169683524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0281 %
|
||
|
||
Double Excitation Contribution : 99.9719 %
|
||
|
||
||T1||/||T2|| : 0.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | -0.011255 |
|
||
| 2 3 | 11 1 | 42 | | -0.003583 |
|
||
| 3 2 | 5 1 | 21 | | 0.011255 |
|
||
| 3 2 | 11 1 | 27 | | 0.003583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487851 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487851 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487851 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.003350
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1756 %
|
||
|
||
Double Excitation Contribution : 99.8244 %
|
||
|
||
||T1||/||T2|| : 0.0419
|
||
|
||
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 | 32 | | 0.024369 |
|
||
| 2 3 | 2 1 | 33 | | 0.010079 |
|
||
| 3 2 | 1 1 | 17 | | 0.024369 |
|
||
| 3 2 | 2 1 | 18 | | 0.010079 |
|
||
| 4 1 | 1 2 | 9 | | -0.008510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.250940 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.287817 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.598166 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.598166 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.287817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.008380
|
||
|
||
Printed all double excitations greater than 0.199824
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344596 9.376924
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344546 9.375561
|
||
|
||
Converged root to diff. 0.000050 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.903068559462938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0281 %
|
||
|
||
Double Excitation Contribution : 99.9719 %
|
||
|
||
||T1||/||T2|| : 0.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | -0.011270 |
|
||
| 2 3 | 11 1 | 42 | | -0.003585 |
|
||
| 3 2 | 5 1 | 21 | | 0.011270 |
|
||
| 3 2 | 11 1 | 27 | | 0.003585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487823 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487823 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487823 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.003354
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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= 0.508841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2733426269 7.4380312423
|
||
2 0.3250245046 8.8443666710
|
||
3 0.4211708789 11.4606426046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.974271465414944
|
||
@@ 4 2 -108.922589587791308
|
||
@@ 4 3 -108.826443213412574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0680 % / 99.6166 %
|
||
|
||
||T1||/||T2|| : 0.0562
|
||
|
||
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 | 32 | | -0.034889 |
|
||
| 3 2 | 1 1 | 17 | | -0.034889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484005 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483623 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483623 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.011232
|
||
|
||
|
||
Printed all double excitations greater than 0.199684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1997 % / 98.7914 %
|
||
|
||
||T1||/||T2|| : 0.1010
|
||
|
||
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 | 32 | | 0.066040 |
|
||
| 3 2 | 1 1 | 17 | | -0.066040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.468199 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.490755 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.490755 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.468199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.020089
|
||
|
||
|
||
Printed all double excitations greater than 0.198989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7554 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2958 % / 90.9488 %
|
||
|
||
||T1||/||T2|| : 0.2234
|
||
|
||
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 | 32 | | -0.137957 |
|
||
| 2 3 | 2 1 | 33 | | -0.053869 |
|
||
| 3 2 | 1 1 | 17 | | 0.137957 |
|
||
| 3 2 | 2 1 | 18 | | 0.053869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.664181 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.357192 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.257681 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.257681 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.357192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
|
||
Printed all single excitations greater than 0.043614
|
||
|
||
|
||
Printed all double excitations greater than 0.195187
|
||
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= 0.421171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276232 7.516666
|
||
2 0.328388 8.935891
|
||
3 0.425063 11.566540
|
||
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= 0.425063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276108 7.513270
|
||
2 0.328244 8.931976
|
||
3 0.424896 11.561996
|
||
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= 0.424896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276113 7.513415
|
||
2 0.328250 8.932144
|
||
3 0.424902 11.562173
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.822712037318027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.6160 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
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 | 32 | | -0.034917 |
|
||
| 3 2 | 1 1 | 17 | | -0.034917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484071 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483474 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483474 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.011243
|
||
|
||
|
||
Printed all double excitations greater than 0.199684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1963 % / 98.7806 %
|
||
|
||
||T1||/||T2|| : 0.1017
|
||
|
||
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 | 32 | | 0.066488 |
|
||
| 3 2 | 1 1 | 17 | | -0.066488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.469809 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.489681 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.489681 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.469809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.020229
|
||
|
||
|
||
Printed all double excitations greater than 0.198974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3028 %
|
||
|
||
Double Excitation Contribution (+/-): 4.4527 % / 90.2445 %
|
||
|
||
||T1||/||T2|| : 0.2366
|
||
|
||
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 | 32 | | -0.146362 |
|
||
| 2 3 | 2 1 | 33 | | -0.055772 |
|
||
| 3 2 | 1 1 | 17 | | 0.146362 |
|
||
| 3 2 | 2 1 | 18 | | 0.055772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.647305 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.359732 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.268208 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.268208 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.359732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9331
|
||
|
||
|
||
Printed all single excitations greater than 0.046056
|
||
|
||
|
||
Printed all double excitations greater than 0.194625
|
||
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= 0.328250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279104 7.594799
|
||
2 0.331694 9.025866
|
||
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= 0.331694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279001 7.592010
|
||
2 0.331576 9.022644
|
||
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= 0.331576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279005 7.592107
|
||
2 0.331580 9.022754
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.916033991725982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.6147 %
|
||
|
||
||T1||/||T2|| : 0.0564
|
||
|
||
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 | 32 | | -0.034991 |
|
||
| 3 2 | 1 1 | 17 | | -0.034991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484202 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483266 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483266 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.011267
|
||
|
||
|
||
Printed all double excitations greater than 0.199682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1931 % / 98.7682 %
|
||
|
||
||T1||/||T2|| : 0.1025
|
||
|
||
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 | 32 | | 0.066984 |
|
||
| 3 2 | 1 1 | 17 | | -0.066984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.471430 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.488549 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.488549 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.471430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.020384
|
||
|
||
|
||
Printed all double excitations greater than 0.198959
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280553 7.634247
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.280553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280508 7.633023
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.967105658279905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.6142 %
|
||
|
||
||T1||/||T2|| : 0.0565
|
||
|
||
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 | 32 | | -0.035021 |
|
||
| 3 2 | 1 1 | 17 | | -0.035021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484241 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483188 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483188 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.011277
|
||
|
||
|
||
Printed all double excitations greater than 0.199682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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= 0.551970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1839674281 5.0060083689
|
||
2 0.2696118065 7.3365104540
|
||
3 0.5054038973 13.7527396303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.063646664216762
|
||
@@ 5 2 -108.978002285852099
|
||
@@ 5 3 -108.742210195056998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8671 %
|
||
|
||
Double Excitation Contribution : 4.1329 %
|
||
|
||
||T1||/||T2|| : 4.8162
|
||
|
||
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 | 57 | | -0.687687 |
|
||
| 7 3 | 1 1 | 73 | | 0.687687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.050795 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.065449 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.050795 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.065449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195824
|
||
|
||
Printed all double excitations greater than 0.040659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3643 %
|
||
|
||
Double Excitation Contribution : 3.6357 %
|
||
|
||
||T1||/||T2|| : 5.1483
|
||
|
||
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 | 29 | | -0.280618 |
|
||
| 5 1 | 2 2 | 30 | | -0.287805 |
|
||
| 6 2 | 1 1 | 57 | | 0.624384 |
|
||
| 7 3 | 1 1 | 73 | | 0.624384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059584 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.196331
|
||
|
||
Printed all double excitations greater than 0.038135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5604 %
|
||
|
||
Double Excitation Contribution : 7.4396 %
|
||
|
||
||T1||/||T2|| : 3.5273
|
||
|
||
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 | 29 | | 0.891925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.058892 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.081398 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.081035 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.081035 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.062078 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.062078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9091
|
||
|
||
Printed all single excitations greater than 0.192417
|
||
|
||
Printed all double excitations greater than 0.054551
|
||
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= 0.505404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185677 5.052521
|
||
2 0.274557 7.471068
|
||
3 0.506913 13.793812
|
||
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= 0.506913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185626 5.051132
|
||
2 0.274404 7.466899
|
||
3 0.506867 13.792549
|
||
|
||
Converged root to diff. 0.000046 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.740747223300488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8527 %
|
||
|
||
Double Excitation Contribution : 4.1473 %
|
||
|
||
||T1||/||T2|| : 4.8075
|
||
|
||
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 | 57 | | -0.687571 |
|
||
| 7 3 | 1 1 | 73 | | 0.687571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.050600 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.065281 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.050600 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.065281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195809
|
||
|
||
Printed all double excitations greater than 0.040730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3315 %
|
||
|
||
Double Excitation Contribution : 3.6685 %
|
||
|
||
||T1||/||T2|| : 5.1243
|
||
|
||
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 | 29 | | -0.288711 |
|
||
| 5 1 | 2 2 | 30 | | -0.292463 |
|
||
| 6 2 | 1 1 | 57 | | 0.621237 |
|
||
| 7 3 | 1 1 | 73 | | 0.621237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059454 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.196297
|
||
|
||
Printed all double excitations greater than 0.038307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5944 %
|
||
|
||
Double Excitation Contribution : 7.4056 %
|
||
|
||
||T1||/||T2|| : 3.5360
|
||
|
||
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 | 29 | | 0.890492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.058857 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.081172 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.080867 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.080867 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.061956 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.061956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9076
|
||
|
||
Printed all single excitations greater than 0.192452
|
||
|
||
Printed all double excitations greater than 0.054427
|
||
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= 0.274404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192680 5.243102
|
||
2 0.293147 7.976944
|
||
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= 0.293147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192187 5.229669
|
||
2 0.291922 7.943610
|
||
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= 0.291922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192218 5.230515
|
||
2 0.291995 7.945579
|
||
|
||
Converged root to diff. -0.000072 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.955619418698930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7998 %
|
||
|
||
Double Excitation Contribution : 4.2002 %
|
||
|
||
||T1||/||T2|| : 4.7758
|
||
|
||
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 | 57 | | -0.687128 |
|
||
| 7 3 | 1 1 | 73 | | 0.687128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.049819 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.064591 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.049819 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.064591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195755
|
||
|
||
Printed all double excitations greater than 0.040989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2000 %
|
||
|
||
Double Excitation Contribution : 3.8000 %
|
||
|
||
||T1||/||T2|| : 5.0315
|
||
|
||
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 | 29 | | -0.320273 |
|
||
| 5 1 | 2 2 | 30 | | -0.309899 |
|
||
| 6 2 | 1 1 | 57 | | 0.608304 |
|
||
| 7 3 | 1 1 | 73 | | 0.608304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058767 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.196163
|
||
|
||
Printed all double excitations greater than 0.038987
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194716 5.298496
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.194716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194658 5.296919
|
||
|
||
Converged root to diff. 0.000058 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.052955893122075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7820 %
|
||
|
||
Double Excitation Contribution : 4.2180 %
|
||
|
||
||T1||/||T2|| : 4.7653
|
||
|
||
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 | 57 | | -0.686967 |
|
||
| 7 3 | 1 1 | 73 | | 0.686967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.049496 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.064299 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.049496 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.064299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195737
|
||
|
||
Printed all double excitations greater than 0.041076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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= 0.395052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0828911208 2.2555821347
|
||
2 0.1308983422 3.5619250826
|
||
3 0.3878058608 10.5527342765
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.164722971580630
|
||
@@ 5 2 -109.116715750123035
|
||
@@ 5 3 -108.859808231565779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1644 % / 0.5069 %
|
||
|
||
||T1||/||T2|| : 12.1634
|
||
|
||
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 | 57 | | 0.692511 |
|
||
| 7 3 | 1 1 | 73 | | 0.692511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003831 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003831 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004172 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006086 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005932 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005081 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004172 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006086 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005932 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005081 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010639 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004653 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008470 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004298 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004793 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004010 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003896 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003658 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003297 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003698 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003698 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003658 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003297 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003895 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008470 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007524 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004363 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004298 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007090 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005295 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003515 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003639 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003634 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010639 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004653 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004793 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004010 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003896 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006655 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004071 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005202 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003760 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005202 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003304 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011210 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004951 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004273 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006470 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011210 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006470 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003473 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004633 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003534 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003565 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004210 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004075 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014120 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004080 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004588 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004249 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006144 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004270 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003793 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006588 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003495 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011364 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007145 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003498 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011364 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007145 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006978 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003909 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003846 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003778 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003714 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006655 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004071 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011210 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004210 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004075 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005202 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003760 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003304 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006470 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011210 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004951 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004273 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006470 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004633 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003534 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003473 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003565 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005202 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011364 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007145 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004588 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004249 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006144 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004270 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006978 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003498 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003909 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003846 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003793 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006588 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003495 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011364 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007145 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014120 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004080 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003778 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003714 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003895 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007524 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004363 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007090 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005295 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003515 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003639 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.003277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 0.5917 %
|
||
|
||
||T1||/||T2|| : 11.8964
|
||
|
||
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 | 57 | | 0.696148 |
|
||
| 7 3 | 1 1 | 73 | | -0.696148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003446 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003446 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003966 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006032 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005599 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004987 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003966 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006032 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005599 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004987 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009632 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004142 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009093 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011090 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006938 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004301 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004701 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009894 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006786 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003909 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004618 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003716 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003641 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004504 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004521 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003492 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003466 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003492 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003466 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005389 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009093 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004203 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011090 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003851 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006938 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004301 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009894 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006786 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004618 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003716 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004504 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004521 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009632 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004142 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004701 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003909 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003641 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006240 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004081 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004601 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003666 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011235 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004928 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004283 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006468 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003623 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003852 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003622 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004378 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003822 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.003364 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014048 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003961 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004334 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005711 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003489 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003937 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004240 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004734 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006721 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003523 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003444 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011180 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007047 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003535 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003592 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003682 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006240 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004081 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004378 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003822 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004601 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003666 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011235 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004928 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004283 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006468 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003852 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003622 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003623 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003535 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004334 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005711 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003489 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004240 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003444 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003937 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004734 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006721 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003523 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011180 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007047 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003364 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014048 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003592 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003682 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005455 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005769 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003520 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007650 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005742 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005111 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006336 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004198 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005455 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005769 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003520 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005389 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007650 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004203 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003851 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005742 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005111 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006336 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2491 % / 1.3595 %
|
||
|
||
||T1||/||T2|| : 7.8209
|
||
|
||
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 | 29 | | 0.825792 |
|
||
| 5 1 | 2 2 | 30 | | 0.508755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034821 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034821 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.027462 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.027462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025366
|
||
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= 0.387806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.082950 2.257186
|
||
2 0.131049 3.566023
|
||
3 0.387861 10.554238
|
||
|
||
Converged root to diff. -0.000055 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.859752982794049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1644 % / 0.5069 %
|
||
|
||
||T1||/||T2|| : 12.1634
|
||
|
||
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 | 57 | | 0.692510 |
|
||
| 7 3 | 1 1 | 73 | | 0.692510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003831 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003831 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004172 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006085 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005932 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005080 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004172 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006085 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005932 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005080 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010639 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004653 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008470 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004298 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004794 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004009 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003896 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003658 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003297 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003699 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003699 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003658 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003297 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003895 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008470 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007524 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004363 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004298 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007090 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005295 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003515 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003639 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003634 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010639 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004653 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004794 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004009 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003896 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006655 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004071 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005202 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003760 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005202 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003304 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011210 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004951 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004273 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006470 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011210 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006470 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003473 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004633 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003534 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003566 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004210 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004075 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014121 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004080 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004588 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004249 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006143 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004271 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003793 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006588 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003495 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011364 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007145 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003498 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011364 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007145 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006978 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003909 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003846 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003778 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003714 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006655 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004071 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011210 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004210 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004075 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005202 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003760 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003304 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006470 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011210 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004951 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004273 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006470 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004633 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003534 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003473 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003566 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005202 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011364 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007145 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004588 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004249 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006143 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004271 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006978 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003498 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003909 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003846 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003793 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006588 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003495 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011364 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007145 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014121 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004080 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003778 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003714 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003895 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007524 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004363 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007090 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005295 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003515 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003639 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.003278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 0.5917 %
|
||
|
||
||T1||/||T2|| : 11.8964
|
||
|
||
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 | 57 | | 0.696148 |
|
||
| 7 3 | 1 1 | 73 | | -0.696148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003446 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003446 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003966 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006032 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005599 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004987 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003966 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006032 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005599 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004987 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009632 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004142 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009093 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011090 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006938 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004301 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004701 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009894 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006786 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003909 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004618 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003716 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003641 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004504 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004521 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003492 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003466 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003492 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003466 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005389 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009093 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004203 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011090 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003851 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006938 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004301 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009894 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006786 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004618 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003716 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004504 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004521 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009632 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004142 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004701 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003909 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003641 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006240 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004081 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004601 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003666 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011235 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004928 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004283 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006468 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003623 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003852 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003622 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004378 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003822 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.003364 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014048 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003961 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004334 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005711 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003489 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003937 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004240 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004734 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006721 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003523 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003444 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011180 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007047 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003535 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003592 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003682 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006240 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004081 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004378 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003822 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004601 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003666 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011235 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004928 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004283 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006468 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003852 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003622 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003623 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003535 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004334 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005711 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003489 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004240 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003444 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003937 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004734 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006721 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003523 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011180 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007047 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003364 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014048 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003592 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003682 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005455 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005769 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003520 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007650 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005742 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005111 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006336 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004198 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005455 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005769 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003520 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005389 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007650 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004203 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003851 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005742 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005111 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006336 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2491 % / 1.3595 %
|
||
|
||
||T1||/||T2|| : 7.8209
|
||
|
||
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 | 29 | | 0.825791 |
|
||
| 5 1 | 2 2 | 30 | | 0.508755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034821 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034821 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.027462 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.027462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025366
|
||
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= 0.131049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084973 2.312221
|
||
2 0.135750 3.693937
|
||
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= 0.135750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084944 2.311438
|
||
2 0.135679 3.692011
|
||
|
||
Converged root to diff. 0.000071 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.111935186634113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1637 % / 0.5018 %
|
||
|
||
||T1||/||T2|| : 12.2166
|
||
|
||
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 | 57 | | 0.692244 |
|
||
| 7 3 | 1 1 | 73 | | 0.692244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003868 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003868 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004177 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006124 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005956 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005106 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004177 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006124 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005956 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005106 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010507 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004587 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008316 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004224 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004620 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003988 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003896 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003613 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003576 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003576 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003613 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004026 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008316 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007610 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004447 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004224 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006987 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005235 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003491 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003596 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003603 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010507 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004587 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004620 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003988 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003896 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006646 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004069 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005178 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003753 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005178 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003306 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011156 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004932 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004266 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006460 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011156 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006460 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003461 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004597 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003488 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003570 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004172 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004012 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013939 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004041 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004593 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004256 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006140 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004275 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003599 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006484 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003464 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011315 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007135 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003487 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011315 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007135 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006948 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003905 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003840 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003779 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003710 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006646 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004069 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011156 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004172 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004012 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005178 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003753 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003306 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006460 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011156 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004932 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004266 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006460 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004597 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003488 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003461 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003570 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005178 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011315 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007135 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004593 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004256 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006140 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004275 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006948 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003487 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003905 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003840 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003599 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006484 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003464 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011315 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007135 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013939 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004041 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003779 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003710 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004026 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007610 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004447 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006987 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005235 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003491 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003596 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1081 % / 0.5949 %
|
||
|
||
||T1||/||T2|| : 11.8851
|
||
|
||
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 | 57 | | 0.695889 |
|
||
| 7 3 | 1 1 | 73 | | -0.695889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003484 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003484 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003999 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006093 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005647 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005035 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003999 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006093 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005647 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005035 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009491 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004062 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009774 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011601 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007359 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004462 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004496 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009866 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006765 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003879 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004618 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003704 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003639 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004471 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004491 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003448 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003426 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003448 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003426 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005134 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009774 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004103 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011601 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003726 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007359 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004462 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009866 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006765 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004618 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003704 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004471 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004491 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009491 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004062 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004496 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003879 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003639 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006238 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004084 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004572 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003670 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011183 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004922 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004284 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006462 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003361 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003618 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003839 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003576 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004361 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003787 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013943 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003942 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004369 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005738 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003522 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003945 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004251 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004431 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006640 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003511 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003439 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011126 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007038 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003532 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003595 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003678 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006238 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004084 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003361 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004361 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003787 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004572 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003670 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011183 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004922 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004284 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006462 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003839 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003576 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003618 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003532 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004369 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005738 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003522 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004251 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003439 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003945 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004431 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006640 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003511 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011126 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007038 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013943 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003942 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003595 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003678 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005437 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005750 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003517 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007569 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005734 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005089 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006313 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004193 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005437 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005750 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003517 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005134 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007569 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004103 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003726 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005734 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005089 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006313 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.003354
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.084944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.085284 2.320687
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.085284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.085282 2.320633
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.162332387718138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1636 % / 0.5010 %
|
||
|
||
||T1||/||T2|| : 12.2258
|
||
|
||
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 | 57 | | 0.692205 |
|
||
| 7 3 | 1 1 | 73 | | 0.692205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003874 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003874 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004178 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006127 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005960 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005109 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004178 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006127 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005960 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005109 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010486 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004574 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008292 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004210 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004596 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003984 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003895 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003606 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003557 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003557 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003606 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004043 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008292 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007622 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004459 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004210 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006966 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005223 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003486 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003587 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003596 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010486 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004574 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004596 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003984 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003895 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006643 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004069 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005175 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003753 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005175 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003307 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011146 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004930 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004265 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006458 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011146 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006458 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003459 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004591 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003482 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003571 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004163 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004003 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013910 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004034 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004593 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004256 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006139 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004275 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003571 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006468 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003459 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011306 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007133 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003484 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011306 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007133 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006941 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003903 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003838 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003779 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003708 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006643 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004069 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011146 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004163 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004003 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005175 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003753 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003307 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006458 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011146 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004930 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004265 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006458 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004591 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003482 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003459 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003571 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005175 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011306 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007133 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004593 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004256 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006139 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004275 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006941 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003484 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003903 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003838 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003571 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006468 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003459 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011306 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007133 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013910 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004034 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003779 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003708 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004043 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007622 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004459 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006966 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005223 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003486 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003587 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.003261
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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= 0.627162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1963401956 5.3426884978
|
||
2 0.4167886785 11.3413968650
|
||
3 0.5724033979 15.5758887833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.051273896762012
|
||
@@ 6 2 -108.830825413844934
|
||
@@ 6 3 -108.675210694445369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6935 %
|
||
|
||
Double Excitation Contribution : 6.3065 %
|
||
|
||
||T1||/||T2|| : 3.8544
|
||
|
||
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 | 17 | | 0.958578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051425 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065986 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133041 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079032 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.193591
|
||
|
||
Printed all double excitations greater than 0.050226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8333 %
|
||
|
||
Double Excitation Contribution : 5.1667 %
|
||
|
||
||T1||/||T2|| : 4.2843
|
||
|
||
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 | 33 | | 0.864387 |
|
||
| 5 2 | 2 1 | 34 | | 0.406301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.095196 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194765
|
||
|
||
Printed all double excitations greater than 0.045461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0145 %
|
||
|
||
Double Excitation Contribution : 65.9855 %
|
||
|
||
||T1||/||T2|| : 0.7180
|
||
|
||
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 | | -0.540956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.596886 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.228542 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.417745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.116644
|
||
|
||
Printed all double excitations greater than 0.162463
|
||
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= 0.572403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197533 5.375133
|
||
2 0.418376 11.384586
|
||
3 0.575082 15.648768
|
||
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= 0.575082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197478 5.373647
|
||
2 0.418305 11.382658
|
||
3 0.574955 15.645332
|
||
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= 0.574955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197480 5.373715
|
||
2 0.418308 11.382750
|
||
3 0.574962 15.645510
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.672652158343766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6919 %
|
||
|
||
Double Excitation Contribution : 6.3081 %
|
||
|
||
||T1||/||T2|| : 3.8539
|
||
|
||
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 | 17 | | 0.958507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051236 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065825 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133288 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079211 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.193589
|
||
|
||
Printed all double excitations greater than 0.050232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8641 %
|
||
|
||
Double Excitation Contribution : 5.1359 %
|
||
|
||
||T1||/||T2|| : 4.2978
|
||
|
||
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 | 33 | | 0.863899 |
|
||
| 5 2 | 2 1 | 34 | | 0.407468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.094237 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194796
|
||
|
||
Printed all double excitations greater than 0.045325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4687 %
|
||
|
||
Double Excitation Contribution : 65.5313 %
|
||
|
||
||T1||/||T2|| : 0.7252
|
||
|
||
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 | | -0.544871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.594173 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.226214 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.417233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9355
|
||
|
||
Printed all single excitations greater than 0.117420
|
||
|
||
Printed all double excitations greater than 0.161903
|
||
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= 0.418308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200426 5.453858
|
||
2 0.422243 11.489808
|
||
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= 0.422243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200359 5.452042
|
||
2 0.422154 11.487390
|
||
|
||
Converged root to diff. 0.000089 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.825460265655423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6985 %
|
||
|
||
Double Excitation Contribution : 6.3015 %
|
||
|
||
||T1||/||T2|| : 3.8561
|
||
|
||
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 | 17 | | 0.958391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050753 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065401 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133718 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079499 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.193596
|
||
|
||
Printed all double excitations greater than 0.050206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9394 %
|
||
|
||
Double Excitation Contribution : 5.0606 %
|
||
|
||
||T1||/||T2|| : 4.3313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.862713 |
|
||
| 5 2 | 2 1 | 34 | | 0.410322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.091869 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.194874
|
||
|
||
Printed all double excitations greater than 0.044992
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203681 5.542447
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.203681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203640 5.541315
|
||
|
||
Converged root to diff. 0.000042 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.043974507622394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7260 %
|
||
|
||
Double Excitation Contribution : 6.2740 %
|
||
|
||
||T1||/||T2|| : 3.8651
|
||
|
||
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 | 17 | | 0.958362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050134 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.064856 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133875 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079565 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.193624
|
||
|
||
Printed all double excitations greater than 0.050096
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.621035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1559603218 4.2438962367
|
||
2 0.3772352151 10.2650923750
|
||
3 0.5547694572 15.0960448490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.091653770592671
|
||
@@ 6 2 -108.870378877266120
|
||
@@ 6 3 -108.692844635100016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2458 % / 1.1707 %
|
||
|
||
||T1||/||T2|| : 8.3425
|
||
|
||
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 | 17 | | 0.980653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026708 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025563 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1549 % / 0.9971 %
|
||
|
||
||T1||/||T2|| : 9.2629
|
||
|
||
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 | 33 | | 0.850291 |
|
||
| 5 2 | 2 1 | 34 | | 0.465153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.035665 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5066 %
|
||
|
||
Double Excitation Contribution (+/-): 12.7758 % / 69.7176 %
|
||
|
||
||T1||/||T2|| : 0.4607
|
||
|
||
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 | 69 | | 0.147546 |
|
||
| 5 2 | 2 1 | 34 | | -0.085730 |
|
||
| 6 1 | 1 1 | 1 | | 0.359863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.542481 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.335447 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.569356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
|
||
Printed all single excitations greater than 0.083682
|
||
|
||
|
||
Printed all double excitations greater than 0.181652
|
||
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= 0.554769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157321 4.280934
|
||
2 0.378871 10.309600
|
||
3 0.558370 15.194008
|
||
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= 0.558370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157256 4.279160
|
||
2 0.378793 10.307475
|
||
3 0.558186 15.189011
|
||
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= 0.558186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157260 4.279250
|
||
2 0.378797 10.307584
|
||
3 0.558195 15.189255
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.689419237755786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2445 % / 1.1708 %
|
||
|
||
||T1||/||T2|| : 8.3461
|
||
|
||
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 | 17 | | 0.980561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026668 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025904 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198580
|
||
|
||
|
||
Printed all double excitations greater than 0.023793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 0.9898 %
|
||
|
||
||T1||/||T2|| : 9.2958
|
||
|
||
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 | 33 | | 0.849424 |
|
||
| 5 2 | 2 1 | 34 | | 0.466514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.035250 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6678 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3916 % / 68.9405 %
|
||
|
||
||T1||/||T2|| : 0.4791
|
||
|
||
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 | 69 | | 0.148903 |
|
||
| 5 2 | 2 1 | 34 | | -0.091333 |
|
||
| 6 1 | 1 1 | 1 | | 0.373293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.535391 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.330249 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.569667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.086413
|
||
|
||
|
||
Printed all double excitations greater than 0.180369
|
||
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= 0.378797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160355 4.363477
|
||
2 0.382554 10.409813
|
||
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= 0.382554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160303 4.362061
|
||
2 0.382489 10.408060
|
||
|
||
Converged root to diff. 0.000064 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.865124907576003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2412 % / 1.1693 %
|
||
|
||
||T1||/||T2|| : 8.3607
|
||
|
||
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 | 17 | | 0.980362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026564 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026628 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198585
|
||
|
||
|
||
Printed all double excitations greater than 0.023752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 0.9730 %
|
||
|
||
||T1||/||T2|| : 9.3730
|
||
|
||
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 | 33 | | 0.847423 |
|
||
| 5 2 | 2 1 | 34 | | 0.469630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.034295 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021217
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163299 4.443597
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163268 4.442736
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.084346528632196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2374 % / 1.1644 %
|
||
|
||
||T1||/||T2|| : 8.3868
|
||
|
||
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 | 17 | | 0.980193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026444 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027216 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198593
|
||
|
||
|
||
Printed all double excitations greater than 0.023679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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= 0.627162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1963401956 5.3426884978
|
||
2 0.4167886785 11.3413968650
|
||
3 0.5724033979 15.5758887833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.051273896762012
|
||
@@ 7 2 -108.830825413844934
|
||
@@ 7 3 -108.675210694445354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6935 %
|
||
|
||
Double Excitation Contribution : 6.3065 %
|
||
|
||
||T1||/||T2|| : 3.8544
|
||
|
||
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 | 17 | | 0.958578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051425 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065986 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079032 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133041 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.193591
|
||
|
||
Printed all double excitations greater than 0.050226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8333 %
|
||
|
||
Double Excitation Contribution : 5.1667 %
|
||
|
||
||T1||/||T2|| : 4.2843
|
||
|
||
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 | 41 | | 0.864387 |
|
||
| 5 3 | 2 1 | 42 | | 0.406301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.095196 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194765
|
||
|
||
Printed all double excitations greater than 0.045461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0145 %
|
||
|
||
Double Excitation Contribution : 65.9855 %
|
||
|
||
||T1||/||T2|| : 0.7180
|
||
|
||
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 | | -0.540956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.228542 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.596886 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.417745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.116644
|
||
|
||
Printed all double excitations greater than 0.162463
|
||
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= 0.572403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197533 5.375133
|
||
2 0.418376 11.384586
|
||
3 0.575082 15.648768
|
||
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= 0.575082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197478 5.373647
|
||
2 0.418305 11.382658
|
||
3 0.574955 15.645332
|
||
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= 0.574955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197480 5.373715
|
||
2 0.418308 11.382750
|
||
3 0.574962 15.645510
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.672652158343766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6919 %
|
||
|
||
Double Excitation Contribution : 6.3081 %
|
||
|
||
||T1||/||T2|| : 3.8539
|
||
|
||
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 | 17 | | 0.958507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051236 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065825 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079211 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133288 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.193589
|
||
|
||
Printed all double excitations greater than 0.050232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8641 %
|
||
|
||
Double Excitation Contribution : 5.1359 %
|
||
|
||
||T1||/||T2|| : 4.2978
|
||
|
||
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 | 41 | | 0.863899 |
|
||
| 5 3 | 2 1 | 42 | | 0.407468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.094237 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194796
|
||
|
||
Printed all double excitations greater than 0.045325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4687 %
|
||
|
||
Double Excitation Contribution : 65.5313 %
|
||
|
||
||T1||/||T2|| : 0.7252
|
||
|
||
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 | | -0.544871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.226214 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.594173 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.417233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9355
|
||
|
||
Printed all single excitations greater than 0.117420
|
||
|
||
Printed all double excitations greater than 0.161903
|
||
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= 0.418308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200426 5.453858
|
||
2 0.422243 11.489808
|
||
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= 0.422243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200359 5.452042
|
||
2 0.422154 11.487390
|
||
|
||
Converged root to diff. 0.000089 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.825460265655423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6985 %
|
||
|
||
Double Excitation Contribution : 6.3015 %
|
||
|
||
||T1||/||T2|| : 3.8561
|
||
|
||
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 | 17 | | 0.958391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050753 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065401 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079499 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133718 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.193596
|
||
|
||
Printed all double excitations greater than 0.050206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9394 %
|
||
|
||
Double Excitation Contribution : 5.0606 %
|
||
|
||
||T1||/||T2|| : 4.3313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.862713 |
|
||
| 5 3 | 2 1 | 42 | | 0.410322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.091869 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.194874
|
||
|
||
Printed all double excitations greater than 0.044992
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203681 5.542447
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.203681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203640 5.541315
|
||
|
||
Converged root to diff. 0.000042 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.043974507622394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7260 %
|
||
|
||
Double Excitation Contribution : 6.2740 %
|
||
|
||
||T1||/||T2|| : 3.8651
|
||
|
||
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 | 17 | | 0.958362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050134 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.064856 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079565 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133875 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.193624
|
||
|
||
Printed all double excitations greater than 0.050096
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.621035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1559603218 4.2438962367
|
||
2 0.3772352151 10.2650923750
|
||
3 0.5547694572 15.0960448490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.091653770592657
|
||
@@ 7 2 -108.870378877266134
|
||
@@ 7 3 -108.692844635100016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2458 % / 1.1707 %
|
||
|
||
||T1||/||T2|| : 8.3425
|
||
|
||
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 | 17 | | 0.980653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026708 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048293 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1549 % / 0.9971 %
|
||
|
||
||T1||/||T2|| : 9.2629
|
||
|
||
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 | 41 | | 0.850291 |
|
||
| 5 3 | 2 1 | 42 | | 0.465153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.035665 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5066 %
|
||
|
||
Double Excitation Contribution (+/-): 12.7758 % / 69.7176 %
|
||
|
||
||T1||/||T2|| : 0.4607
|
||
|
||
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 | 69 | | 0.147546 |
|
||
| 5 3 | 2 1 | 42 | | -0.085730 |
|
||
| 7 1 | 1 1 | 1 | | 0.359863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.335447 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.542481 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.569356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
|
||
Printed all single excitations greater than 0.083682
|
||
|
||
|
||
Printed all double excitations greater than 0.181652
|
||
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= 0.554769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157321 4.280934
|
||
2 0.378871 10.309600
|
||
3 0.558370 15.194008
|
||
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= 0.558370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157256 4.279160
|
||
2 0.378793 10.307475
|
||
3 0.558186 15.189011
|
||
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= 0.558186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157260 4.279250
|
||
2 0.378797 10.307584
|
||
3 0.558195 15.189255
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.689419237755786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2445 % / 1.1708 %
|
||
|
||
||T1||/||T2|| : 8.3461
|
||
|
||
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 | 17 | | 0.980561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026668 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048349 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198580
|
||
|
||
|
||
Printed all double excitations greater than 0.023793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 0.9898 %
|
||
|
||
||T1||/||T2|| : 9.2958
|
||
|
||
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 | 41 | | 0.849424 |
|
||
| 5 3 | 2 1 | 42 | | 0.466514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.035250 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6678 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3916 % / 68.9405 %
|
||
|
||
||T1||/||T2|| : 0.4791
|
||
|
||
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 | 69 | | 0.148903 |
|
||
| 5 3 | 2 1 | 42 | | -0.091333 |
|
||
| 7 1 | 1 1 | 1 | | 0.373293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.330249 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.535391 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.569667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
|
||
Printed all single excitations greater than 0.086413
|
||
|
||
|
||
Printed all double excitations greater than 0.180369
|
||
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= 0.378797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160355 4.363477
|
||
2 0.382554 10.409813
|
||
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= 0.382554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160303 4.362061
|
||
2 0.382489 10.408060
|
||
|
||
Converged root to diff. 0.000064 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.865124907576003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2412 % / 1.1693 %
|
||
|
||
||T1||/||T2|| : 8.3607
|
||
|
||
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 | 17 | | 0.980362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026564 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048412 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198585
|
||
|
||
|
||
Printed all double excitations greater than 0.023752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 0.9730 %
|
||
|
||
||T1||/||T2|| : 9.3730
|
||
|
||
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 | 41 | | 0.847423 |
|
||
| 5 3 | 2 1 | 42 | | 0.469630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.034295 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021217
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163299 4.443597
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163268 4.442736
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.084346528632182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2374 % / 1.1644 %
|
||
|
||
||T1||/||T2|| : 8.3868
|
||
|
||
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 | 17 | | 0.980193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026444 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048347 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198593
|
||
|
||
|
||
Printed all double excitations greater than 0.023679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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= 0.715834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1564515107 4.2572621690
|
||
2 0.1768153890 4.8113914834
|
||
3 0.6804139681 18.5150059083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.091162581604095
|
||
@@ 8 2 -109.070798703378216
|
||
@@ 8 3 -108.567200124225110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3925 %
|
||
|
||
Double Excitation Contribution : 2.6075 %
|
||
|
||
||T1||/||T2|| : 6.1116
|
||
|
||
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 | 33 | | -0.692286 |
|
||
| 7 2 | 1 1 | 17 | | 0.692286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.006925 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.006925 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009772 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009846 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008482 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009772 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009846 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008482 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011314 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006765 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.021930 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011451 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010980 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.011050 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009749 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007417 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017056 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017948 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012146 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.011050 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012425 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008381 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011267 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007415 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.021930 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011451 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010980 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.011050 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012425 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008381 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009749 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007417 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011267 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007415 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011314 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006765 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017056 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017948 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012146 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.011050 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012250 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008075 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021741 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009449 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012593 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021741 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012593 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007127 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007643 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006814 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009449 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007711 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007711 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008344 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008344 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022386 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022386 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014140 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014140 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006971 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007707 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012250 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008075 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009449 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009449 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021741 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012593 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021741 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012593 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007127 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007643 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006814 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022386 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007711 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008344 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007711 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008344 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022386 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014140 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014140 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006971 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007707 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011314 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006765 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.011050 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007474 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008843 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014975 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008842 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.011050 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.010082 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010967 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012425 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006999 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006990 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007748 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007098 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008381 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.013971 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013457 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011314 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006765 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.011050 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.013971 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008842 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013457 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008843 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.011050 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.010082 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010967 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012425 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006999 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006990 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007748 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008381 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007474 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014975 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.197375
|
||
|
||
Printed all double excitations greater than 0.006459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9307 %
|
||
|
||
Double Excitation Contribution : 4.0693 %
|
||
|
||
||T1||/||T2|| : 4.8554
|
||
|
||
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 | 33 | | 0.688183 |
|
||
| 7 2 | 1 1 | 17 | | 0.688182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.051538 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.066085 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.051538 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.066085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195888
|
||
|
||
Printed all double excitations greater than 0.040345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1318 %
|
||
|
||
Double Excitation Contribution : 19.8682 %
|
||
|
||
||T1||/||T2|| : 2.0083
|
||
|
||
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 | 34 | | 0.625364 |
|
||
| 7 2 | 2 1 | 18 | | 0.625357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.110628 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.114643 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.110629 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.114642 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.101198 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.101197 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.162526 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.108033 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.108034 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.162527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.179033
|
||
|
||
Printed all double excitations greater than 0.089147
|
||
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= 0.680414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158251 4.306221
|
||
2 0.178537 4.858236
|
||
3 0.681513 18.544914
|
||
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= 0.681513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158199 4.304825
|
||
2 0.178487 4.856884
|
||
3 0.681482 18.544076
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.566131813788843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3757 %
|
||
|
||
Double Excitation Contribution : 2.6243 %
|
||
|
||
||T1||/||T2|| : 6.0914
|
||
|
||
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 | 33 | | -0.692160 |
|
||
| 7 2 | 1 1 | 17 | | 0.692160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.006957 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.006957 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009816 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009878 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008520 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009816 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009878 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008520 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011315 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006766 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022313 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011749 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011198 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.011037 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009782 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007434 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017365 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018210 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012340 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.011037 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012425 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008381 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011316 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007435 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022313 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011749 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011198 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.011037 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012425 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008381 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009782 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007434 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011316 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007435 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011315 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006766 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017365 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018210 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012340 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.011037 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012255 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008079 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021741 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009452 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012596 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021741 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012596 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007127 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007618 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006823 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009452 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007733 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007733 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008371 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008371 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022385 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022385 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014144 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014144 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006980 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007709 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012255 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008079 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009452 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009452 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021741 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012596 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021741 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012596 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007127 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007618 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006823 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022385 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007733 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008371 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007733 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008371 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022385 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014144 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014144 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006980 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007709 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011315 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006766 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.011037 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007786 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008839 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014993 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008840 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.011037 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009916 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010826 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012425 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006980 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006974 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007742 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007102 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008381 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.014247 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013459 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011315 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006766 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.011037 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.014247 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008840 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013459 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008839 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.011037 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009916 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010826 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012425 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006980 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006974 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007742 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008381 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007786 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014993 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
Printed all double excitations greater than 0.006480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9153 %
|
||
|
||
Double Excitation Contribution : 4.0847 %
|
||
|
||
||T1||/||T2|| : 4.8458
|
||
|
||
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 | 33 | | 0.688066 |
|
||
| 7 2 | 1 1 | 17 | | 0.688066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.051370 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.065939 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.051370 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.065939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.195873
|
||
|
||
Printed all double excitations greater than 0.040421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.3159 %
|
||
|
||
Double Excitation Contribution : 19.6841 %
|
||
|
||
||T1||/||T2|| : 2.0200
|
||
|
||
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 | 34 | | 0.626020 |
|
||
| 7 2 | 2 1 | 18 | | 0.626016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.110446 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.114346 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.110446 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.114346 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.099865 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.099865 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.161763 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.107463 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.107463 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.161764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.179238
|
||
|
||
Printed all double excitations greater than 0.088734
|
||
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= 0.178487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175181 4.766915
|
||
2 0.195038 5.307251
|
||
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= 0.195038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174788 4.756216
|
||
2 0.194649 5.296674
|
||
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= 0.194649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174797 4.756458
|
||
2 0.194658 5.296914
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.052956096111473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2196 %
|
||
|
||
Double Excitation Contribution : 2.7804 %
|
||
|
||
||T1||/||T2|| : 5.9132
|
||
|
||
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 | 33 | | -0.690973 |
|
||
| 7 2 | 1 1 | 17 | | 0.690973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007236 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007236 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010219 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010206 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008865 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010219 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010206 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008865 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011298 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006762 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025697 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014217 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013078 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010933 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010042 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007570 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019965 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020357 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013977 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006770 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010933 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012396 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008365 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011771 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007615 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025697 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014217 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013078 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010933 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012396 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008365 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010042 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007570 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011771 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007615 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011298 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006762 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019965 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020357 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013977 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006770 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010933 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012282 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008106 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021688 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009441 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012612 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021688 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012612 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007087 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007367 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006875 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009441 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007885 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007885 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008567 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008567 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022327 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022327 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014158 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014158 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.007013 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007723 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012282 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008106 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009441 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009441 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021688 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012612 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021688 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012612 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007087 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007367 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006875 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022327 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007885 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008567 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007885 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008567 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022327 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014158 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014158 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.007013 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007723 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011298 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006762 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.006827 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010933 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009738 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010392 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008764 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015105 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008809 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010933 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.008367 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009486 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012396 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006786 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006791 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007668 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007130 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008365 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016532 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013376 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011298 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006762 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010933 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016532 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.006827 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008809 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013376 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008764 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010933 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.008367 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009486 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012396 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006786 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006791 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007668 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008365 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009738 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010392 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015105 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.197200
|
||
|
||
Printed all double excitations greater than 0.006670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7816 %
|
||
|
||
Double Excitation Contribution : 4.2184 %
|
||
|
||
||T1||/||T2|| : 4.7650
|
||
|
||
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 | 33 | | 0.686966 |
|
||
| 7 2 | 1 1 | 17 | | 0.686966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049501 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.064304 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049501 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.064304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195736
|
||
|
||
Printed all double excitations greater than 0.041077
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175267 4.769271
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175257 4.768985
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.072357109201590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2155 %
|
||
|
||
Double Excitation Contribution : 2.7845 %
|
||
|
||
||T1||/||T2|| : 5.9087
|
||
|
||
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 | 33 | | -0.690941 |
|
||
| 7 2 | 1 1 | 17 | | 0.690941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007245 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007245 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010231 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010215 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008874 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010231 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010215 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008874 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011297 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006761 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025776 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014283 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013129 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010931 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010046 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007573 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.020027 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020414 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.014021 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006787 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010931 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012394 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008365 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011778 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007619 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025776 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014283 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013129 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010931 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012394 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008365 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010046 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007573 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011778 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007619 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011297 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006761 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.020027 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020414 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.014021 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006787 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010931 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012281 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008107 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021685 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009440 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012612 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021685 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012612 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007085 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007362 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006876 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009440 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007886 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007886 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008570 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008570 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022324 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022324 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014158 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014158 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.007016 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007721 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012281 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008107 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009440 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009440 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021685 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012612 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021685 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012612 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007085 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007362 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006876 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022324 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007886 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008570 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007886 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008570 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022324 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014158 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014158 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.007016 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007721 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011297 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006761 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.006882 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010931 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009835 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010464 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008761 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015102 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008808 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010931 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.008327 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009449 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012394 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006782 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006786 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007666 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007130 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008365 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016595 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013370 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011297 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006761 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010931 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016595 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.006882 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008808 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013370 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008761 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010931 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.008327 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009449 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012394 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006782 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006786 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007666 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008365 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009835 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010464 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015102 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.197196
|
||
|
||
Printed all double excitations greater than 0.006675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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= 0.715685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1218940865 3.3169068216
|
||
2 0.1509149144 4.1066037198
|
||
3 0.6255616953 17.0223996369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.125720005810223
|
||
@@ 8 2 -109.096699177903943
|
||
@@ 8 3 -108.622052397078789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1135 % / 0.5832 %
|
||
|
||
||T1||/||T2|| : 11.9389
|
||
|
||
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 | 33 | | 0.696617 |
|
||
| 7 2 | 1 1 | 17 | | 0.696617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003380 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003380 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.003893 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.003893 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005914 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005505 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004894 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005914 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005505 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004894 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005142 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004996 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003704 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005728 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003934 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012383 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007408 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006644 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005142 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004996 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003704 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005728 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003934 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005870 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012383 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004386 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007408 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004061 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006644 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006234 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004073 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011299 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004392 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003864 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003649 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006471 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004931 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004277 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003626 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003865 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003698 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004636 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003906 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014165 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003977 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004253 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003907 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005652 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003423 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004204 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003534 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005279 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006828 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003528 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005139 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003448 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011248 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007056 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003584 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003680 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006234 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004073 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003649 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004636 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004931 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004277 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011299 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006471 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003865 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003698 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003626 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004392 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003864 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011248 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004253 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005652 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003423 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003907 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004204 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003448 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005279 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006828 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003528 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003534 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005139 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007056 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003906 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014165 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003977 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003584 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003680 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005477 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005789 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003522 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003473 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007259 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004324 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005760 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003730 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005072 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006364 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003564 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003531 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003950 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003637 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004204 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005220 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004142 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003966 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005477 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005789 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003522 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004061 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005760 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005220 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004142 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004324 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003966 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003730 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005072 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006364 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003564 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003531 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003950 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004204 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005870 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004386 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003473 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007259 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199302
|
||
|
||
|
||
Printed all double excitations greater than 0.003339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1337 % / 1.0596 %
|
||
|
||
||T1||/||T2|| : 9.0995
|
||
|
||
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 | 33 | | 0.696779 |
|
||
| 7 2 | 1 1 | 17 | | -0.696779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.027013 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.033689 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.027013 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.033689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7823 % / 96.5003 %
|
||
|
||
||T1||/||T2|| : 0.1671
|
||
|
||
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 | 49 | | 0.049397 |
|
||
| 6 3 | 2 1 | 34 | | -0.048081 |
|
||
| 7 2 | 2 1 | 18 | | -0.048081 |
|
||
| 8 1 | 1 2 | 9 | | -0.129593 |
|
||
| 8 1 | 2 2 | 10 | | 0.047658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.673252 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.673253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.032969
|
||
|
||
|
||
Printed all double excitations greater than 0.197264
|
||
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= 0.625562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124929 3.399497
|
||
2 0.154228 4.196765
|
||
3 0.629993 17.142993
|
||
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= 0.629993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124797 3.395886
|
||
2 0.154086 4.192886
|
||
3 0.629782 17.137252
|
||
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= 0.629782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124803 3.396059
|
||
2 0.154093 4.193071
|
||
3 0.629792 17.137514
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.617822017191301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 0.5863 %
|
||
|
||
||T1||/||T2|| : 11.9226
|
||
|
||
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 | 33 | | 0.696461 |
|
||
| 7 2 | 1 1 | 17 | | 0.696461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003400 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003400 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.003919 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.003919 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005954 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005537 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004925 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005954 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005537 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004925 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005385 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005195 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003842 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005738 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003940 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012564 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007575 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006764 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005385 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005195 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003842 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005738 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003940 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005715 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012564 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004324 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007575 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003994 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006764 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006238 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004076 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011281 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004389 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003853 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003655 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006471 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004931 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004279 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003626 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003863 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003674 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004626 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003724 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014129 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003973 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004282 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003919 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005672 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003446 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004218 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003535 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005099 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006793 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003527 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005132 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003448 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011229 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007054 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003588 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003681 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006238 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004076 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003655 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004626 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004931 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004279 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011281 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006471 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003863 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003674 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003626 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004389 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003853 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011229 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004282 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005672 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003446 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003919 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004218 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003448 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005099 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006793 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003527 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003535 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005132 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007054 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003724 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014129 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003973 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003588 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003681 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005471 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005784 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003522 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003671 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007237 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004308 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005754 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003589 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004951 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006357 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003542 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003511 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003937 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003640 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004203 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004933 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004343 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003956 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005471 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005784 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003522 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003994 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005754 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004933 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004343 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004308 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003956 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003589 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004951 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006357 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003542 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003511 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003937 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004203 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005715 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004324 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003671 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007237 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199300
|
||
|
||
|
||
Printed all double excitations greater than 0.003343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 1.0578 %
|
||
|
||
||T1||/||T2|| : 9.1107
|
||
|
||
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 | 33 | | 0.696649 |
|
||
| 7 2 | 1 1 | 17 | | -0.696649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.026672 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.033456 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.026672 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.033456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7760 % / 96.4095 %
|
||
|
||
||T1||/||T2|| : 0.1702
|
||
|
||
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 | 49 | | 0.050488 |
|
||
| 6 3 | 2 1 | 34 | | -0.050304 |
|
||
| 7 2 | 2 1 | 18 | | -0.050304 |
|
||
| 8 1 | 1 2 | 9 | | -0.131098 |
|
||
| 8 1 | 2 2 | 10 | | 0.047838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672730 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.033552
|
||
|
||
|
||
Printed all double excitations greater than 0.197165
|
||
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= 0.154093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135383 3.683967
|
||
2 0.165921 4.514934
|
||
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= 0.165921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135199 3.678945
|
||
2 0.165701 4.508961
|
||
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= 0.165701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135202 3.679038
|
||
2 0.165705 4.509064
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.081909037396358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1083 % / 0.5946 %
|
||
|
||
||T1||/||T2|| : 11.8863
|
||
|
||
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 | 33 | | 0.695917 |
|
||
| 7 2 | 1 1 | 17 | | 0.695917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003480 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003480 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.003994 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.003994 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006086 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005640 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005030 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006086 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005640 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005030 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.006133 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005798 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004261 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005750 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003948 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013079 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008062 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007123 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.006133 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005798 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004261 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005750 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003948 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005159 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013079 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004113 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008062 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003741 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007123 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006238 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004084 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011189 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004364 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003791 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003670 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006463 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003359 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004923 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004284 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003619 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003841 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003580 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004575 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013957 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003945 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004365 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003946 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005735 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003518 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004252 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003532 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004463 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006650 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003512 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005092 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003440 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011132 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007039 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003594 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003679 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006238 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004084 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003670 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004575 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003359 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004923 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004284 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011189 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006463 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003841 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003580 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003619 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004364 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003791 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011132 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004365 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005735 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003518 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003946 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004252 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003440 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004463 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006650 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003512 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003532 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005092 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007039 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013957 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003945 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003594 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003679 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005439 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005752 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003517 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004204 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004275 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007130 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004240 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005735 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004518 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006316 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003452 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003431 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003883 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003639 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004194 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004006 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004952 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003896 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005439 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005752 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003517 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003741 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005735 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004006 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004952 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004240 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003896 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004518 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006316 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003452 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003431 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003883 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004194 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005159 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004204 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004113 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004275 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007130 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.003353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1286 % / 1.0462 %
|
||
|
||
||T1||/||T2|| : 9.1718
|
||
|
||
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 | 33 | | 0.696208 |
|
||
| 7 2 | 1 1 | 17 | | -0.696208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.025356 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.032524 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.025356 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.032524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198822
|
||
|
||
|
||
Printed all double excitations greater than 0.021678
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135681 3.692073
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135674 3.691876
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.111940132659939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1082 % / 0.5949 %
|
||
|
||
||T1||/||T2|| : 11.8843
|
||
|
||
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 | 33 | | 0.695897 |
|
||
| 7 2 | 1 1 | 17 | | 0.695897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003484 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003484 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004000 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004000 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006093 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005649 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005034 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006093 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005649 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005034 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.006159 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005828 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004278 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005747 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003947 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013096 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008086 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007138 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.006159 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005828 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004278 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005747 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003947 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005139 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013096 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004110 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008086 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003727 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007138 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006238 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004084 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011187 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004362 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003788 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003671 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006463 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003360 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004922 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004284 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003618 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003839 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003578 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004574 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013948 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003943 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004370 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003944 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005742 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003522 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004250 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003532 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004441 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006643 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003511 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005091 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003439 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011130 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007039 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003595 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003678 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006238 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004084 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003671 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004574 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003360 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004922 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004284 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011187 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006463 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003839 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003578 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003618 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004362 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003788 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011130 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004370 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005742 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003522 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003944 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004250 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003439 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004441 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006643 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003511 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003532 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005091 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007039 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013948 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003943 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003595 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003678 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005437 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005750 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003517 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004235 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004299 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007120 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004236 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005735 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004502 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006314 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003449 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003427 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003881 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003639 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004193 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.003973 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004976 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003889 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005437 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005750 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003517 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003727 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005735 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.003973 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004976 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004236 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003889 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004502 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006314 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003449 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003427 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003881 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004193 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005139 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004235 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004110 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004299 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007120 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.003354
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
Total MP2 energy: -109.2751385401
|
||
Total CC2 energy: -109.3074635567
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5425902 | 14.76463 | 119084.779 | 92.69 |
|
||
| ^1Ag | 2 | 0.6435927 | 17.51305 | 141252.261 | 92.92 |
|
||
| ^1Ag | 3 | 0.6505750 | 17.70305 | 142784.702 | 90.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5202510 | 14.15675 | 114181.904 | 97.37 |
|
||
| ^3Ag | 2 | 0.6127303 | 16.67324 | 134478.755 | 97.17 |
|
||
| ^3Ag | 3 | 0.6411901 | 17.44767 | 140724.960 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4577589 | 12.45625 | 100466.468 | 82.91 |
|
||
| ^1B3u | 2 | 0.5718400 | 15.56056 | 125504.378 | 95.87 |
|
||
| ^1B3u | 3 | 0.6266188 | 17.05117 | 137526.937 | 92.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3888254 | 10.58048 | 85337.321 | 96.35 |
|
||
| ^3B3u | 2 | 0.5539331 | 15.07329 | 121574.270 | 98.73 |
|
||
| ^3B3u | 3 | 0.6189674 | 16.84296 | 135847.640 | 97.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4577589 | 12.45625 | 100466.468 | 82.91 |
|
||
| ^1B2u | 2 | 0.5718400 | 15.56056 | 125504.378 | 95.87 |
|
||
| ^1B2u | 3 | 0.6266188 | 17.05117 | 137526.937 | 92.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3888254 | 10.58048 | 85337.321 | 96.35 |
|
||
| ^3B2u | 2 | 0.5539331 | 15.07329 | 121574.270 | 98.73 |
|
||
| ^3B2u | 3 | 0.6189674 | 16.84296 | 135847.640 | 97.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6435918 | 17.51302 | 141252.080 | 90.42 |
|
||
| ^1B1g | 2 | 0.6502167 | 17.69330 | 142706.063 | 91.33 |
|
||
| ^1B1g | 3 | 0.9551387 | 25.99065 | 209628.719 | 25.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6411907 | 17.44769 | 140725.082 | 97.68 |
|
||
| ^3B1g | 2 | 0.6499477 | 17.68598 | 142647.041 | 97.27 |
|
||
| ^3B1g | 3 | 0.9552620 | 25.99400 | 209655.771 | 71.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2700532 | 7.34852 | 59269.827 | 97.04 |
|
||
| ^1B1u | 2 | 0.3798443 | 10.33609 | 83366.185 | 96.26 |
|
||
| ^1B1u | 3 | 0.5289020 | 14.39215 | 116080.565 | 93.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1583356 | 4.30853 | 34750.642 | 99.34 |
|
||
| ^3B1u | 2 | 0.2024866 | 5.50994 | 44440.681 | 99.30 |
|
||
| ^3B1u | 3 | 0.4229214 | 11.50828 | 92820.513 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2369245 | 6.44704 | 51998.923 | 93.93 |
|
||
| ^1B2g | 2 | 0.4967109 | 13.51619 | 109015.439 | 97.16 |
|
||
| ^1B2g | 3 | 0.6619139 | 18.01159 | 145273.314 | 94.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2017698 | 5.49044 | 44283.362 | 98.34 |
|
||
| ^3B2g | 2 | 0.4532167 | 12.33265 | 99469.562 | 99.24 |
|
||
| ^3B2g | 3 | 0.6523458 | 17.75123 | 143173.350 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2369245 | 6.44704 | 51998.923 | 93.93 |
|
||
| ^1B3g | 2 | 0.4967109 | 13.51619 | 109015.439 | 97.16 |
|
||
| ^1B3g | 3 | 0.6619139 | 18.01159 | 145273.314 | 94.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2017698 | 5.49044 | 44283.362 | 98.34 |
|
||
| ^3B3g | 2 | 0.4532167 | 12.33265 | 99469.562 | 99.24 |
|
||
| ^3B3g | 3 | 0.6523458 | 17.75123 | 143173.350 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2425420 | 6.59990 | 53231.809 | 97.52 |
|
||
| ^1Au | 2 | 0.2700533 | 7.34852 | 59269.843 | 97.04 |
|
||
| ^1Au | 3 | 0.7570852 | 20.60134 | 166160.989 | 94.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2024858 | 5.50992 | 44440.506 | 99.30 |
|
||
| ^3Au | 2 | 0.2401411 | 6.53457 | 52704.883 | 99.09 |
|
||
| ^3Au | 3 | 0.7533214 | 20.49892 | 165334.940 | 98.34 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7648733729
|
||
2 ^1Ag -108.6638708954
|
||
3 ^1Ag -108.6568885814
|
||
1 ^3Ag -108.7872125196
|
||
2 ^3Ag -108.6947332581
|
||
3 ^3Ag -108.6662734539
|
||
1 ^1B3u -108.8497046418
|
||
2 ^1B3u -108.7356235294
|
||
3 ^1B3u -108.6808447180
|
||
1 ^3B3u -108.9186381069
|
||
2 ^3B3u -108.7535304213
|
||
3 ^3B3u -108.6884961609
|
||
1 ^1B2u -108.8497046418
|
||
2 ^1B2u -108.7356235294
|
||
3 ^1B2u -108.6808447180
|
||
1 ^3B2u -108.9186381069
|
||
2 ^3B2u -108.7535304213
|
||
3 ^3B2u -108.6884961609
|
||
1 ^1B1g -108.6638717199
|
||
2 ^1B1g -108.6572468834
|
||
3 ^1B1g -108.3523248237
|
||
1 ^3B1g -108.6662729005
|
||
2 ^3B1g -108.6575158096
|
||
3 ^3B1g -108.3522015678
|
||
1 ^1B1u -109.0374103511
|
||
2 ^1B1u -108.9276192675
|
||
3 ^1B1u -108.7785615816
|
||
1 ^3B1u -109.1491279784
|
||
2 ^3B1u -109.1049769156
|
||
3 ^3B1u -108.8845421756
|
||
1 ^1B2g -109.0705390295
|
||
2 ^1B2g -108.8107526663
|
||
3 ^1B2g -108.6455496269
|
||
1 ^3B2g -109.1056937136
|
||
2 ^3B2g -108.8542468807
|
||
3 ^3B2g -108.6551177688
|
||
1 ^1B3g -109.0705390295
|
||
2 ^1B3g -108.8107526663
|
||
3 ^1B3g -108.6455496269
|
||
1 ^3B3g -109.1056937136
|
||
2 ^3B3g -108.8542468807
|
||
3 ^3B3g -108.6551177688
|
||
1 ^1Au -109.0649215858
|
||
2 ^1Au -109.0374102781
|
||
3 ^1Au -108.5503783773
|
||
1 ^3Au -109.1049777108
|
||
2 ^3Au -109.0673224368
|
||
3 ^3Au -108.5541421345
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
Total RSTAR energy: -109.3074635567
|
||
Total CCSD energy: -109.2017467934
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3528747 | 9.60221 | 77447.037 | 1.46 |
|
||
| ^1Ag | 2 | 0.4869962 | 13.25184 | 106883.318 | 19.11 |
|
||
| ^1Ag | 3 | 0.4927880 | 13.40944 | 108154.472 | 1.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3514988 | 9.56477 | 77145.068 | 0.40 |
|
||
| ^3Ag | 2 | 0.5294712 | 14.40764 | 116205.496 | 98.33 |
|
||
| ^3Ag | 3 | 0.5306178 | 14.43885 | 116457.149 | 36.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4082511 | 11.10908 | 89600.765 | 46.18 |
|
||
| ^1B3u | 2 | 0.5233473 | 14.24100 | 114861.446 | 39.48 |
|
||
| ^1B3u | 3 | 0.5372410 | 14.61907 | 117910.773 | 88.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3742926 | 10.18502 | 82147.732 | 94.60 |
|
||
| ^3B3u | 2 | 0.4168908 | 11.34417 | 91496.947 | 5.16 |
|
||
| ^3B3u | 3 | 0.4788223 | 13.02942 | 105089.339 | 21.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4082511 | 11.10908 | 89600.765 | 46.18 |
|
||
| ^1B2u | 2 | 0.5233473 | 14.24100 | 114861.446 | 39.48 |
|
||
| ^1B2u | 3 | 0.5372410 | 14.61907 | 117910.773 | 88.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3742926 | 10.18502 | 82147.732 | 94.60 |
|
||
| ^3B2u | 2 | 0.4168908 | 11.34417 | 91496.947 | 5.16 |
|
||
| ^3B2u | 3 | 0.4788223 | 13.02942 | 105089.339 | 21.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4132787 | 11.24588 | 90704.183 | 0.03 |
|
||
| ^1B1g | 2 | 0.4869962 | 13.25184 | 106883.314 | 11.35 |
|
||
| ^1B1g | 3 | 0.4927878 | 13.40944 | 108154.428 | 0.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3514988 | 9.56477 | 77145.066 | 0.40 |
|
||
| ^3B1g | 2 | 0.4105376 | 11.17130 | 90102.598 | 1.78 |
|
||
| ^3B1g | 3 | 0.5088410 | 13.84627 | 111677.687 | 28.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2100575 | 5.71595 | 46102.281 | 95.41 |
|
||
| ^1B1u | 2 | 0.3535873 | 9.62160 | 77603.439 | 95.70 |
|
||
| ^1B1u | 3 | 0.5519704 | 15.01988 | 121143.506 | 94.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0796914 | 2.16851 | 17490.233 | 99.40 |
|
||
| ^3B1u | 2 | 0.1393281 | 3.79131 | 30578.992 | 99.30 |
|
||
| ^3B1u | 3 | 0.3950517 | 10.74990 | 86703.824 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2111148 | 5.74473 | 46334.337 | 94.46 |
|
||
| ^1B2g | 2 | 0.4414332 | 12.01201 | 96883.392 | 95.82 |
|
||
| ^1B2g | 3 | 0.6271623 | 17.06595 | 137646.203 | 91.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1681650 | 4.57600 | 36907.948 | 98.75 |
|
||
| ^3B2g | 2 | 0.3953780 | 10.75878 | 86775.442 | 99.05 |
|
||
| ^3B2g | 3 | 0.6210353 | 16.89923 | 136301.498 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2111148 | 5.74473 | 46334.337 | 94.46 |
|
||
| ^1B3g | 2 | 0.4414332 | 12.01201 | 96883.392 | 95.82 |
|
||
| ^1B3g | 3 | 0.6271623 | 17.06595 | 137646.203 | 91.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1681650 | 4.57600 | 36907.948 | 98.75 |
|
||
| ^3B3g | 2 | 0.3953780 | 10.75878 | 86775.442 | 99.05 |
|
||
| ^3B3g | 3 | 0.6210353 | 16.89923 | 136301.498 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1882263 | 5.12190 | 41310.902 | 96.82 |
|
||
| ^1Au | 2 | 0.2100577 | 5.71596 | 46102.340 | 95.41 |
|
||
| ^1Au | 3 | 0.7158342 | 19.47884 | 157107.447 | 87.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1393275 | 3.79130 | 30578.858 | 99.30 |
|
||
| ^3Au | 2 | 0.1766710 | 4.80746 | 38774.806 | 98.88 |
|
||
| ^3Au | 3 | 0.7156846 | 19.47477 | 157074.622 | 96.84 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8488721266
|
||
2 ^1Ag -108.7147505570
|
||
3 ^1Ag -108.7089587533
|
||
1 ^3Ag -108.8502479990
|
||
2 ^3Ag -108.6722755923
|
||
3 ^3Ag -108.6711289728
|
||
1 ^1B3u -108.7934956661
|
||
2 ^1B3u -108.6783995331
|
||
3 ^1B3u -108.6645057754
|
||
1 ^3B3u -108.8274541807
|
||
2 ^3B3u -108.7848560236
|
||
3 ^3B3u -108.7229245301
|
||
1 ^1B2u -108.7934956661
|
||
2 ^1B2u -108.6783995331
|
||
3 ^1B2u -108.6645057754
|
||
1 ^3B2u -108.8274541807
|
||
2 ^3B2u -108.7848560236
|
||
3 ^3B2u -108.7229245301
|
||
1 ^1B1g -108.7884681235
|
||
2 ^1B1g -108.7147505791
|
||
3 ^1B1g -108.7089589572
|
||
1 ^3B1g -108.8502480048
|
||
2 ^3B1g -108.7912091437
|
||
3 ^3B1g -108.6929058070
|
||
1 ^1B1u -108.9916893432
|
||
2 ^1B1u -108.8481595072
|
||
3 ^1B1u -108.6497763617
|
||
1 ^3B1u -109.1220554295
|
||
2 ^3B1u -109.0624186520
|
||
3 ^3B1u -108.8066951006
|
||
1 ^1B2g -108.9906320176
|
||
2 ^1B2g -108.7603135746
|
||
3 ^1B2g -108.5745845402
|
||
1 ^3B2g -109.0335818058
|
||
2 ^3B2g -108.8063687836
|
||
3 ^3B2g -108.5807114695
|
||
1 ^1B3g -108.9906320176
|
||
2 ^1B3g -108.7603135746
|
||
3 ^1B3g -108.5745845402
|
||
1 ^3B3g -109.0335818058
|
||
2 ^3B3g -108.8063687836
|
||
3 ^3B3g -108.5807114695
|
||
1 ^1Au -109.0135204731
|
||
2 ^1Au -108.9916890743
|
||
3 ^1Au -108.4859125886
|
||
1 ^3Au -109.0624192612
|
||
2 ^3Au -109.0250757776
|
||
3 ^3Au -108.4860621510
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
Total RSTAR energy: -109.2017467934
|
||
Total CC3 energy: -109.2476140923
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2781888 | 7.56990 | 61055.388 | 0.98 |
|
||
| ^1Ag | 2 | 0.4040928 | 10.99592 | 88688.122 | 0.33 |
|
||
| ^1Ag | 3 | 0.4167763 | 11.34106 | 91471.827 | 6.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.2805097 | 7.63306 | 61564.765 | 0.32 |
|
||
| ^3Ag | 2 | 0.4425685 | 12.04290 | 97132.552 | 8.02 |
|
||
| ^3Ag | 3 | 0.4455690 | 12.12455 | 97791.096 | 4.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3377608 | 9.19094 | 74129.922 | 17.33 |
|
||
| ^1B3u | 2 | 0.4407873 | 11.99443 | 96741.619 | 6.58 |
|
||
| ^1B3u | 3 | 0.4876481 | 13.26958 | 107026.387 | 65.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3207636 | 8.72842 | 70399.470 | 6.92 |
|
||
| ^3B3u | 2 | 0.3414179 | 9.29045 | 74932.566 | 58.22 |
|
||
| ^3B3u | 3 | 0.3991827 | 10.86232 | 87610.486 | 79.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3377608 | 9.19094 | 74129.922 | 17.33 |
|
||
| ^1B2u | 2 | 0.4407873 | 11.99443 | 96741.619 | 6.58 |
|
||
| ^1B2u | 3 | 0.4876481 | 13.26958 | 107026.387 | 65.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3207636 | 8.72842 | 70399.470 | 6.92 |
|
||
| ^3B2u | 2 | 0.3414179 | 9.29045 | 74932.566 | 58.22 |
|
||
| ^3B2u | 3 | 0.3991827 | 10.86232 | 87610.486 | 79.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3445455 | 9.37556 | 75619.003 | 0.03 |
|
||
| ^1B1g | 2 | 0.4040919 | 10.99590 | 88687.925 | 0.18 |
|
||
| ^1B1g | 3 | 0.4167709 | 11.34091 | 91470.639 | 3.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2805084 | 7.63302 | 61564.485 | 0.32 |
|
||
| ^3B1g | 2 | 0.3315801 | 9.02275 | 72773.420 | 1.04 |
|
||
| ^3B1g | 3 | 0.4249021 | 11.56217 | 93255.221 | 5.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1946582 | 5.29692 | 42722.536 | 95.78 |
|
||
| ^1B1u | 2 | 0.2919947 | 7.94558 | 64085.423 | 96.20 |
|
||
| ^1B1u | 3 | 0.5068669 | 13.79255 | 111244.418 | 92.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0852817 | 2.32063 | 18717.171 | 99.34 |
|
||
| ^3B1u | 2 | 0.1356789 | 3.69201 | 29778.078 | 99.30 |
|
||
| ^3B1u | 3 | 0.3878611 | 10.55424 | 85125.673 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2036396 | 5.54131 | 44693.722 | 93.73 |
|
||
| ^1B2g | 2 | 0.4221538 | 11.48739 | 92652.055 | 94.94 |
|
||
| ^1B2g | 3 | 0.5749619 | 15.64551 | 126189.557 | 34.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1632676 | 4.44274 | 35833.088 | 98.60 |
|
||
| ^3B2g | 2 | 0.3824892 | 10.40806 | 83946.672 | 98.87 |
|
||
| ^3B2g | 3 | 0.5581949 | 15.18925 | 122509.609 | 18.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2036396 | 5.54131 | 44693.722 | 93.73 |
|
||
| ^1B3g | 2 | 0.4221538 | 11.48739 | 92652.055 | 94.94 |
|
||
| ^1B3g | 3 | 0.5749619 | 15.64551 | 126189.557 | 34.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1632676 | 4.44274 | 35833.088 | 98.60 |
|
||
| ^3B3g | 2 | 0.3824892 | 10.40806 | 83946.672 | 98.87 |
|
||
| ^3B3g | 3 | 0.5581949 | 15.18925 | 122509.609 | 18.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1752570 | 4.76899 | 38464.461 | 97.22 |
|
||
| ^1Au | 2 | 0.1946580 | 5.29691 | 42722.492 | 95.78 |
|
||
| ^1Au | 3 | 0.6814823 | 18.54408 | 149568.070 | 80.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1356740 | 3.69188 | 29776.992 | 99.30 |
|
||
| ^3Au | 2 | 0.1657051 | 4.50906 | 36368.056 | 98.83 |
|
||
| ^3Au | 3 | 0.6297921 | 17.13751 | 138223.382 | 2.81 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9694252726
|
||
2 ^1Ag -108.8435212737
|
||
3 ^1Ag -108.8308377784
|
||
1 ^3Ag -108.9671043824
|
||
2 ^3Ag -108.8050456196
|
||
3 ^3Ag -108.8020450724
|
||
1 ^1B3u -108.9098533134
|
||
2 ^1B3u -108.8068268408
|
||
3 ^1B3u -108.7599659857
|
||
1 ^3B3u -108.9268505019
|
||
2 ^3B3u -108.9061961990
|
||
3 ^3B3u -108.8484313438
|
||
1 ^1B2u -108.9098533134
|
||
2 ^1B2u -108.8068268408
|
||
3 ^1B2u -108.7599659857
|
||
1 ^3B2u -108.9268505019
|
||
2 ^3B2u -108.9061961990
|
||
3 ^3B2u -108.8484313438
|
||
1 ^1B1g -108.9030685595
|
||
2 ^1B1g -108.8435221697
|
||
3 ^1B1g -108.8308431915
|
||
1 ^3B1g -108.9671056583
|
||
2 ^3B1g -108.9160339917
|
||
3 ^3B1g -108.8227120373
|
||
1 ^1B1u -109.0529558931
|
||
2 ^1B1u -108.9556194187
|
||
3 ^1B1u -108.7407472233
|
||
1 ^3B1u -109.1623323877
|
||
2 ^3B1u -109.1119351866
|
||
3 ^3B1u -108.8597529828
|
||
1 ^1B2g -109.0439745076
|
||
2 ^1B2g -108.8254602657
|
||
3 ^1B2g -108.6726521583
|
||
1 ^3B2g -109.0843465286
|
||
2 ^3B2g -108.8651249076
|
||
3 ^3B2g -108.6894192378
|
||
1 ^1B3g -109.0439745076
|
||
2 ^1B3g -108.8254602657
|
||
3 ^1B3g -108.6726521583
|
||
1 ^3B3g -109.0843465286
|
||
2 ^3B3g -108.8651249076
|
||
3 ^3B3g -108.6894192378
|
||
1 ^1Au -109.0723571092
|
||
2 ^1Au -109.0529560961
|
||
3 ^1Au -108.5661318138
|
||
1 ^3Au -109.1119401327
|
||
2 ^3Au -109.0819090374
|
||
3 ^3Au -108.6178220172
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 63815.678 19522.741
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:09:03 2020
|
||
Host name : nazare080.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 hours 43 minutes 39 seconds
|
||
Total wall time used in DALTON: 5 hours 25 minutes 24 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:09:03 2020
|
||
Host name : nazare080.cluster
|