20231 lines
1008 KiB
Plaintext
20231 lines
1008 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 23:30:34 2020
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Host name : nazare095.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 1.600
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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 0.80000000 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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| 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 0.8000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
|
||
|
||
|
||
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: 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.019213 0.000000 1.000000 0.000000
|
||
IC 5.019213 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 100688.90 MHz ( 3.358620 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 30.625000000000 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
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
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 3.46 seconds
|
||
Total CPU time used in HERMIT: 3.76 seconds
|
||
Total wall time used in HERMIT: 1.01 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
|
||
-15.787787 -1.430395 -0.399542
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.703235
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.703235
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.729670 -0.788625 -0.141581
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.314165
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.314165
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:30:35 2020
|
||
Host name : nazare095.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 0.24 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -108.063044694 4.58D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990780
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.666803552 1.15D+00 -6.04D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.961639
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.705087845 1.78D-01 -3.83D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974366
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.707510471 4.07D-02 -2.42D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974188
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.707669308 4.57D-03 -1.59D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974402
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.707671726 4.92D-04 -2.42D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974402
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.707671750 8.12D-05 -2.37D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974406
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.707671750 1.22D-05 -7.47D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974405
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.707671750 8.46D-07 -1.54D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.707671750347 8.46D-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 -15.59527671 -1.64108407 -0.65412631 0.29737609 0.38838621
|
||
0.77473393 1.06830576 1.23119066 1.64244833 2.54514450
|
||
2.58785124 3.04920841 3.11242480 3.46568031 5.05922124
|
||
6.63712244 6.77009331 7.44725379 7.46226820 8.84981168
|
||
9.09274665 9.37764495 9.52132334
|
||
|
||
2 B3u -0.75211442 0.32757311 1.12511292 1.29164703 2.44513369
|
||
2.77869221 3.11873377 3.89990557 6.90618271 7.21808099
|
||
8.56954393 8.67263685 8.76028943 10.84666276 13.40554248
|
||
26.23057941
|
||
|
||
3 B2u -0.75211442 0.32757311 1.12511292 1.29164703 2.44513369
|
||
2.77869221 3.11873377 3.89990557 6.90618271 7.21808099
|
||
8.56954393 8.67263685 8.76028943 10.84666276 13.40554248
|
||
26.23057941
|
||
|
||
4 B1g 0.77473411 2.54514458 3.11242497 6.77009331 7.44725407
|
||
8.84981230 9.37764451 10.36740959
|
||
|
||
5 B1u -15.57135350 -0.68824983 0.27827607 0.61708444 0.99137797
|
||
1.17423341 1.43574347 1.98879321 2.69670290 2.98212529
|
||
3.60260510 3.62694871 4.17570250 4.59452219 6.59638903
|
||
7.40545394 7.64060827 8.02091045 8.45036356 9.85374454
|
||
10.15645644 12.09926877
|
||
|
||
6 B2g 0.26657288 0.59773535 1.36895217 1.88217968 3.02737877
|
||
3.08930001 3.56198434 5.51039441 8.01933554 8.61539651
|
||
8.91251106 9.43356492 10.41441586 14.52294994 19.24400126
|
||
27.71285509
|
||
|
||
7 B3g 0.26657288 0.59773535 1.36895217 1.88217968 3.02737877
|
||
3.08930001 3.56198434 5.51039441 8.01933554 8.61539651
|
||
8.91251106 9.43356492 10.41441586 14.52294994 19.24400126
|
||
27.71285509
|
||
|
||
8 Au 1.17423354 2.98212543 4.17570264 7.64060827 8.02091036
|
||
9.85375014 12.25877563 13.58253087
|
||
|
||
E(LUMO) : 0.26657288 au (symmetry 6)
|
||
- E(HOMO) : -0.65412631 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.92069919 au
|
||
|
||
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
|
||
|
||
Largest off-diagonal Fock matrix element is 5.96D-02
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.735 0.361
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.707671750347
|
||
@ Nuclear repulsion: 30.625000000000
|
||
@ Electronic energy: -139.332671750347
|
||
|
||
@ Final gradient norm: 0.000000845880
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:30:35 2020
|
||
Host name : nazare095.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 0.7081 -0.0188 0.0037 0.0939 -0.0142 0.0000 0.1321
|
||
2 N :s 0.0141 0.7341 0.1893 0.1391 0.0066 0.0000 0.8468
|
||
3 N :s 0.0001 -0.0083 -0.0220 -0.8250 0.6177 0.0000 -2.3795
|
||
4 N :s -0.0036 -0.1684 0.0898 -0.1100 0.3245 -0.0000 0.0536
|
||
5 N :s -0.0044 -0.1709 0.2306 3.0804 -0.7023 -0.0000 2.8726
|
||
6 N :pz -0.0117 -0.5182 0.7534 -0.2074 -0.1457 -0.0000 -0.1979
|
||
7 N :pz 0.0028 0.0153 -0.0055 0.2356 0.3089 0.0000 0.0682
|
||
8 N :pz 0.0063 0.2043 -0.1671 -0.9984 -1.4830 -0.0000 0.2782
|
||
9 N :pz 0.0028 0.1163 -0.0883 0.1933 2.3288 0.0000 -2.0601
|
||
10 N :dxx -0.0008 -0.0017 0.0021 -0.0311 0.0089 -0.0809 -0.0600
|
||
11 N :dyy -0.0008 -0.0017 0.0021 -0.0311 0.0089 0.0809 -0.0600
|
||
12 N :dzz 0.0003 0.0113 -0.0092 -0.0282 0.0009 0.0000 0.0021
|
||
13 N :dxx -0.0008 -0.0069 0.0049 -0.0561 0.0215 0.3542 -0.1246
|
||
14 N :dyy -0.0008 -0.0069 0.0049 -0.0561 0.0215 -0.3542 -0.1246
|
||
15 N :dzz -0.0009 0.0013 0.0004 -0.0706 0.0920 0.0000 -0.2888
|
||
16 N :dxx -0.0001 -0.0013 -0.0094 -0.5737 0.3077 -0.3126 -1.2443
|
||
17 N :dyy -0.0001 -0.0013 -0.0094 -0.5737 0.3077 0.3126 -1.2443
|
||
18 N :dzz -0.0001 0.0030 -0.0123 -0.6087 -0.1669 -0.0000 0.3745
|
||
19 N :fxxz 0.0002 0.0005 -0.0018 0.0079 0.0137 0.0025 -0.0068
|
||
20 N :fyyz 0.0002 0.0005 -0.0018 0.0079 0.0137 -0.0025 -0.0068
|
||
21 N :fzzz -0.0002 -0.0022 0.0014 0.0055 0.0098 0.0000 -0.0105
|
||
22 N :fxxz -0.0001 -0.0062 0.0053 0.1111 0.1569 -0.0009 -0.0097
|
||
23 N :fyyz -0.0001 -0.0062 0.0053 0.1111 0.1569 0.0009 -0.0097
|
||
24 N :fzzz -0.0002 -0.0073 0.0059 0.1083 0.2422 0.0000 -0.2554
|
||
25 N :g500 -0.0000 0.0003 -0.0002 -0.0094 0.0057 -0.0339 -0.0237
|
||
26 N :g500 -0.0001 0.0005 -0.0005 -0.0188 0.0114 0.0000 -0.0474
|
||
27 N :g500 -0.0001 0.0012 -0.0008 -0.0171 0.0020 -0.0363 -0.0185
|
||
28 N :g500 -0.0000 0.0003 -0.0002 -0.0094 0.0057 0.0339 -0.0237
|
||
29 N :g500 -0.0001 0.0012 -0.0008 -0.0171 0.0020 0.0363 -0.0185
|
||
30 N :g500 0.0001 0.0015 -0.0016 -0.0067 -0.0072 -0.0000 0.0208
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.1931 0.0232 -0.0000 0.1973 0.3607 0.0000
|
||
2 N :s -1.1016 0.1283 -0.0000 0.4745 0.8556 0.0000
|
||
3 N :s 0.9072 1.0912 -0.0000 -5.4390 -2.9603 0.0000
|
||
4 N :s -3.1105 6.1760 0.0000 5.6776 6.8038 -0.0000
|
||
5 N :s -2.1450 -0.9536 0.0000 2.1575 2.0602 -0.0000
|
||
6 N :pz -0.4958 -0.3689 0.0000 0.1041 -0.3616 -0.0000
|
||
7 N :pz -0.0971 -4.9996 -0.0000 -1.2639 0.1516 -0.0000
|
||
8 N :pz 0.7322 19.5850 0.0000 5.7729 -1.5791 0.0000
|
||
9 N :pz -1.1950 0.9219 -0.0000 -1.5634 0.7238 0.0000
|
||
10 N :dxx 0.0489 0.0024 0.1578 -0.0923 -0.1327 -0.1081
|
||
11 N :dyy 0.0489 0.0024 -0.1578 -0.0923 -0.1327 0.1081
|
||
12 N :dzz 0.0848 -0.0712 -0.0000 -0.0580 -0.1660 0.0000
|
||
13 N :dxx 0.1042 -0.1112 -1.0430 -0.2849 -0.3135 0.7862
|
||
14 N :dyy 0.1042 -0.1112 1.0430 -0.2849 -0.3135 -0.7862
|
||
15 N :dzz -0.0350 0.4593 -0.0000 -0.6665 -0.0480 -0.0000
|
||
16 N :dxx 0.5577 0.6911 0.2463 -1.2413 -0.8653 -0.1387
|
||
17 N :dyy 0.5577 0.6911 -0.2463 -1.2413 -0.8653 0.1387
|
||
18 N :dzz 2.0117 -3.3926 0.0000 -0.0984 -1.8215 -0.0000
|
||
19 N :fxxz -0.0133 -0.0863 -0.0128 -0.0556 0.0316 -0.0363
|
||
20 N :fyyz -0.0133 -0.0863 0.0128 -0.0556 0.0316 0.0363
|
||
21 N :fzzz -0.0174 -0.0335 -0.0000 -0.0400 0.0425 0.0000
|
||
22 N :fxxz -0.1134 -1.9762 0.1665 -0.6640 0.2765 0.3187
|
||
23 N :fyyz -0.1134 -1.9762 -0.1665 -0.6640 0.2765 -0.3187
|
||
24 N :fzzz -0.2971 -1.5348 -0.0000 -1.1933 0.6217 -0.0000
|
||
25 N :g500 0.0124 0.0076 0.0785 -0.0468 -0.0368 -0.0485
|
||
26 N :g500 0.0248 0.0151 -0.0000 -0.0936 -0.0735 0.0000
|
||
27 N :g500 0.0406 -0.0250 0.0848 -0.0416 -0.0972 -0.0501
|
||
28 N :g500 0.0124 0.0076 -0.0785 -0.0468 -0.0368 0.0485
|
||
29 N :g500 0.0406 -0.0250 -0.0848 -0.0416 -0.0972 0.0501
|
||
30 N :g500 0.0442 -0.1027 0.0000 0.0247 -0.0888 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7005 -0.2494 0.1004 -0.6728 -0.0000 0.1216 -0.6473
|
||
2 N :px -0.0162 0.6729 0.6394 -1.9682 0.0000 0.3795 2.0106
|
||
3 N :px -0.0723 -2.9390 -3.2873 7.9761 0.0000 -2.7667 -8.4588
|
||
4 N :px -0.0905 1.0574 0.4559 -0.6661 0.0000 0.2419 0.7294
|
||
5 N :dxz -0.0124 0.0038 -0.1666 -0.0568 0.0000 -0.2784 0.0408
|
||
6 N :dxz -0.0360 0.0256 0.8146 0.4311 -0.0000 2.4041 -0.2857
|
||
7 N :dxz -0.0231 0.0042 -1.0708 -0.3937 0.0000 -1.0690 0.2992
|
||
8 N :fxxx -0.0001 0.0187 0.0159 -0.0481 -0.0144 0.0161 0.0698
|
||
9 N :fxyy -0.0001 0.0187 0.0159 -0.0481 0.0433 0.0161 0.0698
|
||
10 N :fxzz 0.0045 0.0175 0.0077 -0.0606 -0.0000 -0.0227 0.0892
|
||
11 N :fxxx -0.0003 0.3228 0.2977 -0.9269 0.1281 0.2305 1.2944
|
||
12 N :fxyy -0.0003 0.3228 0.2977 -0.9269 -0.3842 0.2305 1.2944
|
||
13 N :fxzz 0.0047 0.3208 0.4233 -0.8850 0.0000 0.7100 1.0000
|
||
14 N :g500 0.0006 -0.0000 -0.0648 -0.0329 0.0021 -0.1358 0.0145
|
||
15 N :g500 0.0006 -0.0000 -0.0648 -0.0329 -0.0062 -0.1358 0.0145
|
||
16 N :g500 -0.0006 0.0005 -0.0911 -0.0439 0.0000 -0.2202 0.0363
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px -0.3135 -0.0000 -0.2258 1.4571
|
||
2 N :px -0.9921 0.0000 -0.0385 -1.0069
|
||
3 N :px 0.6567 -0.0000 3.0117 -0.6304
|
||
4 N :px 0.1010 0.0000 -0.1581 -0.3351
|
||
5 N :dxz -0.0509 0.0000 1.5206 -0.0047
|
||
6 N :dxz 0.2973 -0.0000 -6.9956 1.8506
|
||
7 N :dxz -0.7748 -0.0000 0.9354 -0.4912
|
||
8 N :fxxx 0.0059 0.0266 0.0040 0.0372
|
||
9 N :fxyy 0.0059 -0.0797 0.0040 0.0372
|
||
10 N :fxzz -0.0736 0.0000 0.0344 -0.4736
|
||
11 N :fxxx -0.2895 -0.0316 -0.3370 -0.1360
|
||
12 N :fxyy -0.2895 0.0949 -0.3370 -0.1360
|
||
13 N :fxzz 0.8802 0.0000 -0.7232 0.6182
|
||
14 N :g500 -0.0132 -0.1195 0.5602 -0.1610
|
||
15 N :g500 -0.0132 0.3584 0.5602 -0.1610
|
||
16 N :g500 -0.0737 0.0000 0.9594 -0.3447
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7005 -0.2494 0.1004 -0.6728 0.0000 0.1216 -0.6473
|
||
2 N :py -0.0162 0.6729 0.6394 -1.9682 0.0000 0.3795 2.0106
|
||
3 N :py -0.0723 -2.9390 -3.2873 7.9761 -0.0000 -2.7667 -8.4588
|
||
4 N :py -0.0905 1.0574 0.4559 -0.6661 -0.0000 0.2419 0.7294
|
||
5 N :dyz -0.0124 0.0038 -0.1666 -0.0568 0.0000 -0.2784 0.0408
|
||
6 N :dyz -0.0360 0.0256 0.8146 0.4311 -0.0000 2.4041 -0.2857
|
||
7 N :dyz -0.0231 0.0042 -1.0708 -0.3937 0.0000 -1.0690 0.2992
|
||
8 N :fxxy -0.0001 0.0187 0.0159 -0.0481 0.0433 0.0161 0.0698
|
||
9 N :fyyy -0.0001 0.0187 0.0159 -0.0481 -0.0144 0.0161 0.0698
|
||
10 N :fyzz 0.0045 0.0175 0.0077 -0.0606 -0.0000 -0.0227 0.0892
|
||
11 N :fxxy -0.0003 0.3228 0.2977 -0.9269 -0.3842 0.2305 1.2944
|
||
12 N :fyyy -0.0003 0.3228 0.2977 -0.9269 0.1281 0.2305 1.2944
|
||
13 N :fyzz 0.0047 0.3208 0.4233 -0.8850 0.0000 0.7100 1.0000
|
||
14 N :g500 0.0006 -0.0000 -0.0648 -0.0329 -0.0062 -0.1358 0.0145
|
||
15 N :g500 0.0006 -0.0000 -0.0648 -0.0329 0.0021 -0.1358 0.0145
|
||
16 N :g500 -0.0006 0.0005 -0.0911 -0.0439 0.0000 -0.2202 0.0363
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py -0.3135 -0.0000 -0.2258 1.4571
|
||
2 N :py -0.9921 0.0000 -0.0385 -1.0069
|
||
3 N :py 0.6567 0.0000 3.0117 -0.6304
|
||
4 N :py 0.1010 0.0000 -0.1581 -0.3351
|
||
5 N :dyz -0.0509 0.0000 1.5206 -0.0047
|
||
6 N :dyz 0.2973 -0.0000 -6.9956 1.8506
|
||
7 N :dyz -0.7748 0.0000 0.9354 -0.4912
|
||
8 N :fxxy 0.0059 -0.0797 0.0040 0.0372
|
||
9 N :fyyy 0.0059 0.0266 0.0040 0.0372
|
||
10 N :fyzz -0.0736 0.0000 0.0344 -0.4736
|
||
11 N :fxxy -0.2895 0.0949 -0.3370 -0.1360
|
||
12 N :fyyy -0.2895 -0.0316 -0.3370 -0.1360
|
||
13 N :fyzz 0.8802 -0.0000 -0.7232 0.6182
|
||
14 N :g500 -0.0132 0.3584 0.5602 -0.1610
|
||
15 N :g500 -0.0132 -0.1195 0.5602 -0.1610
|
||
16 N :g500 -0.0737 0.0000 0.9594 -0.3447
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1618 -0.3158 -0.2163 -0.0000 1.2770 1.5284 1.7780
|
||
2 N :dxy -0.7087 2.0869 1.5729 0.0000 -5.4258 -6.1021 -6.5500
|
||
3 N :dxy 0.6252 -0.4927 -0.2774 0.0000 0.4461 0.4305 0.4291
|
||
4 N :fxyz -0.0049 0.0255 -0.0727 -0.0000 -0.3521 0.6799 -0.2982
|
||
5 N :fxyz 0.0017 -0.3331 0.6375 0.0000 0.1185 -0.4211 0.1768
|
||
6 N :g500 0.0679 -0.1570 -0.0970 -0.1894 0.5062 0.5857 0.7628
|
||
7 N :g500 0.0679 -0.1570 -0.0970 0.1894 0.5062 0.5857 0.7628
|
||
8 N :g500 0.0726 -0.1698 -0.1004 -0.0000 0.8000 0.8010 0.2849
|
||
|
||
Orbital 8
|
||
1 N :dxy -1.8693
|
||
2 N :dxy 12.2286
|
||
3 N :dxy -0.6078
|
||
4 N :fxyz -0.0555
|
||
5 N :fxyz 0.0370
|
||
6 N :g500 -1.3812
|
||
7 N :g500 -1.3812
|
||
8 N :g500 -1.3369
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7096 -0.0029 0.0272 0.0959 -0.0355 -0.0000 -0.1521
|
||
2 N :s 0.0106 0.5781 0.3136 0.2543 0.1961 -0.0000 -0.7447
|
||
3 N :s 0.0011 0.0058 0.4266 -1.9409 -1.3221 0.0000 3.6925
|
||
4 N :s 0.0008 0.0341 11.3642 -11.3005 -29.9149 0.0000 17.8171
|
||
5 N :s -0.0043 -0.0237 16.3674 44.0224 -14.8073 -0.0000 -35.3272
|
||
6 N :pz -0.0080 0.3804 0.1211 -0.1282 0.0899 -0.0000 -0.4922
|
||
7 N :pz 0.0044 -0.0019 0.5141 -0.5939 -1.2980 0.0000 1.3107
|
||
8 N :pz -0.0024 -0.0575 -10.4896 7.3328 26.6407 -0.0000 -17.0729
|
||
9 N :pz 0.0020 0.0041 -5.8787 -9.8680 5.2771 0.0000 6.9186
|
||
10 N :dxx -0.0008 0.0017 -0.0067 -0.0397 0.0155 -0.0677 0.0699
|
||
11 N :dyy -0.0008 0.0017 -0.0067 -0.0397 0.0155 0.0677 0.0699
|
||
12 N :dzz -0.0001 0.0007 -0.0302 -0.0151 0.0604 -0.0000 -0.0054
|
||
13 N :dxx -0.0003 0.0016 -0.0522 -0.0600 0.1287 0.2835 0.0989
|
||
14 N :dyy -0.0003 0.0016 -0.0522 -0.0600 0.1287 -0.2835 0.0989
|
||
15 N :dzz -0.0017 0.0037 0.6548 -0.6750 -1.6832 0.0000 1.4899
|
||
16 N :dxx 0.0002 0.0117 0.0808 -2.2215 -0.5307 -0.7668 3.4071
|
||
17 N :dyy 0.0002 0.0117 0.0808 -2.2215 -0.5307 0.7668 3.4071
|
||
18 N :dzz 0.0007 0.0070 1.6342 -2.7438 -4.5640 0.0000 4.2398
|
||
19 N :fxxz 0.0000 0.0007 0.0187 -0.0177 -0.0459 -0.0034 0.0424
|
||
20 N :fyyz 0.0000 0.0007 0.0187 -0.0177 -0.0459 0.0034 0.0424
|
||
21 N :fzzz -0.0000 -0.0001 -0.0174 0.0120 0.0432 -0.0000 -0.0282
|
||
22 N :fxxz 0.0006 0.0046 0.5061 -0.4641 -1.2786 0.1319 1.0664
|
||
23 N :fyyz 0.0006 0.0046 0.5061 -0.4641 -1.2786 -0.1319 1.0664
|
||
24 N :fzzz 0.0006 0.0037 0.3534 -0.3762 -0.8917 0.0000 0.8522
|
||
25 N :g500 -0.0001 0.0003 -0.0019 -0.0149 0.0031 -0.0268 0.0261
|
||
26 N :g500 -0.0002 0.0006 -0.0037 -0.0298 0.0061 -0.0000 0.0522
|
||
27 N :g500 -0.0000 0.0001 -0.0236 -0.0126 0.0515 -0.0457 0.0098
|
||
28 N :g500 -0.0001 0.0003 -0.0019 -0.0149 0.0031 0.0268 0.0261
|
||
29 N :g500 -0.0000 0.0001 -0.0236 -0.0126 0.0515 0.0457 0.0098
|
||
30 N :g500 0.0001 0.0000 -0.0136 0.0012 0.0299 -0.0000 -0.0114
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1909 -0.1158 -0.0000 0.3441 -0.0115
|
||
2 N :s 1.3052 -0.4053 -0.0000 0.6078 -0.1118
|
||
3 N :s -0.7540 6.7227 -0.0000 -7.1410 3.3644
|
||
4 N :s 37.8951 44.4021 -0.0000 33.3218 -5.7671
|
||
5 N :s 27.0824 -13.0833 0.0000 29.8422 5.5304
|
||
6 N :pz -0.3848 1.0494 -0.0000 0.5338 -0.0665
|
||
7 N :pz 1.2491 3.9371 -0.0000 -0.1140 0.2193
|
||
8 N :pz -31.7416 -52.2830 0.0000 -16.0146 -3.2347
|
||
9 N :pz -6.9374 0.8131 -0.0000 -6.5540 -1.2611
|
||
10 N :dxx -0.0516 0.0558 0.0923 -0.1846 -0.0137
|
||
11 N :dyy -0.0516 0.0558 -0.0923 -0.1846 -0.0137
|
||
12 N :dzz -0.1295 -0.0527 0.0000 -0.1497 0.0578
|
||
13 N :dxx -0.2568 -0.0247 -0.5799 -0.6516 0.2736
|
||
14 N :dyy -0.2568 -0.0247 0.5799 -0.6516 0.2736
|
||
15 N :dzz 1.5992 4.0790 -0.0000 0.0196 0.3412
|
||
16 N :dxx -1.0823 3.4554 0.7664 -2.9505 -0.2218
|
||
17 N :dyy -1.0823 3.4554 -0.7664 -2.9505 -0.2218
|
||
18 N :dzz 3.6486 7.9678 -0.0000 0.1720 0.4379
|
||
19 N :fxxz 0.0459 0.1153 0.0059 0.0097 0.0022
|
||
20 N :fyyz 0.0459 0.1153 -0.0059 0.0097 0.0022
|
||
21 N :fzzz -0.0493 -0.0867 0.0000 -0.0402 0.0340
|
||
22 N :fxxz 1.3238 3.2775 -0.6678 0.1501 1.3752
|
||
23 N :fyyz 1.3238 3.2775 0.6678 0.1501 1.3752
|
||
24 N :fzzz 0.8892 2.4749 -0.0000 -0.0569 0.1994
|
||
25 N :g500 -0.0218 0.0262 0.0448 -0.0699 -0.0015
|
||
26 N :g500 -0.0436 0.0524 0.0000 -0.1397 -0.0031
|
||
27 N :g500 -0.0908 -0.0427 0.1171 -0.1358 -0.0264
|
||
28 N :g500 -0.0218 0.0262 -0.0448 -0.0699 -0.0015
|
||
29 N :g500 -0.0908 -0.0427 -0.1171 -0.1358 -0.0264
|
||
30 N :g500 -0.0455 -0.0426 0.0000 -0.0494 0.0461
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.4252 0.6073 0.5819 -0.5786 -0.5242 0.0000 -0.5854
|
||
2 N :px 0.2627 -0.7409 -0.3407 -4.5848 1.8363 -0.0000 3.9636
|
||
3 N :px -0.7775 2.3310 8.0027 26.2969 -0.3317 0.0000 -23.7917
|
||
4 N :px 1.6585 -2.8004 2.4611 -0.1857 2.0009 -0.0000 0.3613
|
||
5 N :dxz -0.0029 0.0379 -0.0328 0.0713 -0.0971 -0.0000 0.0091
|
||
6 N :dxz 0.0392 -0.0803 -0.5653 -1.5406 -0.2451 0.0000 0.9309
|
||
7 N :dxz -0.2415 0.8427 -4.6025 -4.7208 -2.9400 -0.0000 3.7536
|
||
8 N :fxxx 0.0075 -0.0188 -0.0041 -0.1024 0.0515 0.0159 0.1085
|
||
9 N :fxyy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 -0.0476 0.1085
|
||
10 N :fxzz 0.0049 -0.0147 0.0477 0.0364 0.0950 -0.0000 0.0255
|
||
11 N :fxxx 0.1132 -0.3070 -0.3058 -2.2097 0.5782 -0.2023 2.4318
|
||
12 N :fxyy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 0.6069 2.4318
|
||
13 N :fxzz 0.1466 -0.4128 0.3361 -1.4517 1.7140 -0.0000 1.3279
|
||
14 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 0.0079 -0.0071
|
||
15 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 -0.0238 -0.0071
|
||
16 N :g500 -0.0065 0.0213 -0.0692 -0.0393 -0.1301 -0.0000 0.0695
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.8240 -1.9368 -0.0000
|
||
2 N :px -2.2135 -1.3068 -0.0000
|
||
3 N :px 0.6920 1.1317 0.0000
|
||
4 N :px -1.0200 -0.0649 0.0000
|
||
5 N :dxz 0.3462 -0.3428 0.0000
|
||
6 N :dxz 1.4312 4.0987 -0.0000
|
||
7 N :dxz 2.3096 1.0942 -0.0000
|
||
8 N :fxxx -0.0528 0.0160 -0.0988
|
||
9 N :fxyy -0.0528 0.0160 0.2963
|
||
10 N :fxzz -0.1253 -0.3856 0.0000
|
||
11 N :fxxx -0.5560 -0.3115 0.1299
|
||
12 N :fxyy -0.5560 -0.3115 -0.3897
|
||
13 N :fxzz -1.9013 -1.1842 -0.0000
|
||
14 N :g500 0.1837 -0.4126 -0.1674
|
||
15 N :g500 0.1837 -0.4126 0.5023
|
||
16 N :g500 0.2717 0.1704 0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.4252 0.6073 0.5819 -0.5786 -0.5242 0.0000 -0.5854
|
||
2 N :py 0.2627 -0.7409 -0.3407 -4.5848 1.8363 0.0000 3.9636
|
||
3 N :py -0.7775 2.3310 8.0027 26.2969 -0.3317 -0.0000 -23.7917
|
||
4 N :py 1.6585 -2.8004 2.4611 -0.1857 2.0009 -0.0000 0.3613
|
||
5 N :dyz -0.0029 0.0379 -0.0328 0.0713 -0.0971 -0.0000 0.0091
|
||
6 N :dyz 0.0392 -0.0803 -0.5653 -1.5406 -0.2451 0.0000 0.9309
|
||
7 N :dyz -0.2415 0.8427 -4.6025 -4.7208 -2.9400 0.0000 3.7536
|
||
8 N :fxxy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 -0.0476 0.1085
|
||
9 N :fyyy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 0.0159 0.1085
|
||
10 N :fyzz 0.0049 -0.0147 0.0477 0.0364 0.0950 -0.0000 0.0255
|
||
11 N :fxxy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 0.6069 2.4318
|
||
12 N :fyyy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 -0.2023 2.4318
|
||
13 N :fyzz 0.1466 -0.4128 0.3361 -1.4517 1.7140 0.0000 1.3279
|
||
14 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 -0.0238 -0.0071
|
||
15 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 0.0079 -0.0071
|
||
16 N :g500 -0.0065 0.0213 -0.0692 -0.0393 -0.1301 -0.0000 0.0695
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.8240 -1.9368 -0.0000
|
||
2 N :py -2.2135 -1.3068 -0.0000
|
||
3 N :py 0.6920 1.1317 0.0000
|
||
4 N :py -1.0200 -0.0649 -0.0000
|
||
5 N :dyz 0.3462 -0.3428 0.0000
|
||
6 N :dyz 1.4312 4.0987 -0.0000
|
||
7 N :dyz 2.3096 1.0942 -0.0000
|
||
8 N :fxxy -0.0528 0.0160 0.2963
|
||
9 N :fyyy -0.0528 0.0160 -0.0988
|
||
10 N :fyzz -0.1253 -0.3856 0.0000
|
||
11 N :fxxy -0.5560 -0.3115 -0.3897
|
||
12 N :fyyy -0.5560 -0.3115 0.1299
|
||
13 N :fyzz -1.9013 -1.1842 -0.0000
|
||
14 N :g500 0.1837 -0.4126 0.5023
|
||
15 N :g500 0.1837 -0.4126 -0.1674
|
||
16 N :g500 0.2717 0.1704 0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy -0.1353 -0.1847 -0.0029 0.0000 -0.6721 0.4334 -0.5769
|
||
2 N :dxy 0.5668 1.1602 1.1551 -0.0000 1.7689 1.5313 2.2764
|
||
3 N :dxy -1.5339 -1.5327 0.6562 0.0000 -1.0300 -0.1854 -0.4545
|
||
4 N :fxyz -0.0067 -0.0120 0.0246 0.0000 -0.1205 -0.1067 1.2582
|
||
5 N :fxyz 0.2642 1.3356 -1.6402 -0.0000 1.4654 0.5985 0.7115
|
||
6 N :g500 -0.0535 -0.0896 0.0178 0.2228 -0.1967 -0.2725 -0.2802
|
||
7 N :g500 -0.0535 -0.0896 0.0178 -0.2228 -0.1967 -0.2725 -0.2802
|
||
8 N :g500 -0.0915 -0.2344 0.1212 0.0000 -1.0214 -0.4087 -1.1147
|
||
|
||
Orbital 8
|
||
1 N :dxy -4.1219
|
||
2 N :dxy 20.8180
|
||
3 N :dxy -0.9542
|
||
4 N :fxyz -0.1224
|
||
5 N :fxyz -1.2944
|
||
6 N :g500 -2.1405
|
||
7 N :g500 -2.1405
|
||
8 N :g500 -1.7176
|
||
|
||
Total CPU time used in SIRIUS : 0.76 seconds
|
||
Total wall time used in SIRIUS : 0.38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:30:35 2020
|
||
Host name : nazare095.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5953
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5714
|
||
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 : -109.0590953969815757
|
||
Iter. 1: Coupled cluster CC2 energy : -109.0590258731767648
|
||
Iter. 2: Coupled cluster CC2 energy : -109.0611216605834386
|
||
Iter. 3: Coupled cluster CC2 energy : -109.0613536243449886
|
||
Iter. 4: Coupled cluster CC2 energy : -109.0613163193121835
|
||
Iter. 5: Coupled cluster CC2 energy : -109.0613147183764511
|
||
Iter. 6: Coupled cluster CC2 energy : -109.0613158058833676
|
||
Iter. 7: Coupled cluster CC2 energy : -109.0613157695494237
|
||
Iter. 8: Coupled cluster CC2 energy : -109.0613157385131871
|
||
Iter. 9: Coupled cluster CC2 energy : -109.0613157407260587
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.061315740726
|
||
Final 2-norm of the CC vector function: 2.79160123D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
|
||
Total MP2 energy: -109.0590953970
|
||
|
||
Total CC2 energy: -109.0613157407
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6248204875 17.0022303489
|
||
2 0.6699314487 18.2297620457
|
||
3 0.7181724138 19.5424654809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.436495253180055
|
||
@@ 1 2 -108.391384291997610
|
||
@@ 1 3 -108.343143326926665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5102 %
|
||
|
||
Double Excitation Contribution : 4.4898 %
|
||
|
||
||T1||/||T2|| : 4.6122
|
||
|
||
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 | | 0.950795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.054838 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.067222 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.056165 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.067222 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.056165 |
|
||
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.046584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.195459
|
||
|
||
Printed all double excitations greater than 0.042378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1134 %
|
||
|
||
Double Excitation Contribution : 3.8866 %
|
||
|
||
||T1||/||T2|| : 4.9729
|
||
|
||
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 | | -0.323948 |
|
||
| 5 5 | 1 1 | 85 | | 0.879083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.062861 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.044154 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.055576 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.047716 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.055576 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.047716 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.196075
|
||
|
||
Printed all double excitations greater than 0.039429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9096 %
|
||
|
||
Double Excitation Contribution : 5.0904 %
|
||
|
||
||T1||/||T2|| : 4.3179
|
||
|
||
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 | | 0.880018 |
|
||
| 5 5 | 1 1 | 85 | | 0.366562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.063802 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.046806 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.046806 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.066479 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.053428 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.066479 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.053428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.194843
|
||
|
||
Printed all double excitations greater than 0.045124
|
||
|
||
--------------------------
|
||
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. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5714440447 15.5497834541
|
||
2 0.6445047902 17.5378674715
|
||
3 0.7104068090 19.3311526238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.489871696052887
|
||
@@ 1 2 -108.416810950518979
|
||
@@ 1 3 -108.350908931773674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3350 % / 0.6719 %
|
||
|
||
||T1||/||T2|| : 9.9153
|
||
|
||
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 | | 0.915920 |
|
||
| 5 5 | 1 1 | 85 | | -0.334820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.026126 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.022884 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.026126 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.022884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.020069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4021 % / 1.0021 %
|
||
|
||
||T1||/||T2|| : 8.3794
|
||
|
||
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 | | 0.293033 |
|
||
| 1 1 | 2 2 | 29 | | -0.499753 |
|
||
| 5 5 | 1 1 | 85 | | 0.795440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.028566 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.026656 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.026656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6042 % / 1.3200 %
|
||
|
||
||T1||/||T2|| : 7.1392
|
||
|
||
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 | | 0.847143 |
|
||
| 5 5 | 1 1 | 85 | | 0.454057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.032055 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.032055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198066
|
||
|
||
|
||
Printed all double excitations greater than 0.027743
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5862448139 15.9525328720
|
||
2 0.6365789289 17.3221938135
|
||
3 0.7450542521 20.2739575111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.475070926830369
|
||
@@ 2 2 -108.424736811855382
|
||
@@ 2 3 -108.316261488627532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6775 %
|
||
|
||
Double Excitation Contribution : 4.3225 %
|
||
|
||
||T1||/||T2|| : 4.7048
|
||
|
||
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 | | 0.945344 |
|
||
| 6 5 | 2 1 | 67 | | 0.216738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.066294 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.055144 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046319 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.085064 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.059080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195630
|
||
|
||
Printed all double excitations greater than 0.041581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7258 %
|
||
|
||
Double Excitation Contribution : 4.2742 %
|
||
|
||
||T1||/||T2|| : 4.7325
|
||
|
||
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 | | 0.970365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071809 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.063286 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053418 |
|
||
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.045790 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.062663 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195679
|
||
|
||
Printed all double excitations greater than 0.041348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8255 %
|
||
|
||
Double Excitation Contribution : 3.1745 %
|
||
|
||
||T1||/||T2|| : 5.5228
|
||
|
||
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 | | 0.967321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064360 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050070 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.037699 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.044163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035634
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4939152221 13.4401168753
|
||
2 0.6257188646 17.0266764324
|
||
3 0.7352352865 20.0067698670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.567400518641648
|
||
@@ 2 2 -108.435596876113252
|
||
@@ 2 3 -108.326080454179078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.7156 %
|
||
|
||
||T1||/||T2|| : 10.1477
|
||
|
||
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 | | 0.927042 |
|
||
| 6 5 | 2 1 | 67 | | 0.346233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.020403 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.029164 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.024775 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.021093 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.020307 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.022196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3877 % / 0.9449 %
|
||
|
||
||T1||/||T2|| : 8.6048
|
||
|
||
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 | | 0.972312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.023749 |
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.023556 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.031228 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026386 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.031314 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
|
||
Printed all double excitations greater than 0.023087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3173 % / 0.7447 %
|
||
|
||
||T1||/||T2|| : 9.6521
|
||
|
||
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 | | 0.959432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024609 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020610
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5862448139 15.9525328720
|
||
2 0.6365789289 17.3221938135
|
||
3 0.7450542521 20.2739575111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.475070926830355
|
||
@@ 3 2 -108.424736811855581
|
||
@@ 3 3 -108.316261488627518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6775 %
|
||
|
||
Double Excitation Contribution : 4.3225 %
|
||
|
||
||T1||/||T2|| : 4.7048
|
||
|
||
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 | | 0.945344 |
|
||
| 7 5 | 2 1 | 67 | | 0.216738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.085064 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.059080 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046319 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.066294 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.055144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195630
|
||
|
||
Printed all double excitations greater than 0.041581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7258 %
|
||
|
||
Double Excitation Contribution : 4.2742 %
|
||
|
||
||T1||/||T2|| : 4.7325
|
||
|
||
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 | | 0.970365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071809 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.062663 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053419 |
|
||
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.045790 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.063286 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195679
|
||
|
||
Printed all double excitations greater than 0.041348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8255 %
|
||
|
||
Double Excitation Contribution : 3.1745 %
|
||
|
||
||T1||/||T2|| : 5.5228
|
||
|
||
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 | | 0.967321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050070 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064360 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.037699 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.044163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035634
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4939152221 13.4401168753
|
||
2 0.6257188646 17.0266764324
|
||
3 0.7352352865 20.0067698670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.567400518641634
|
||
@@ 3 2 -108.435596876113422
|
||
@@ 3 3 -108.326080454179063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.7156 %
|
||
|
||
||T1||/||T2|| : 10.1477
|
||
|
||
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 | | 0.927042 |
|
||
| 7 5 | 2 1 | 67 | | 0.346233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.020307 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.022196 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.021093 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.029164 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.024775 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.020403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3877 % / 0.9449 %
|
||
|
||
||T1||/||T2|| : 8.6048
|
||
|
||
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 | | 0.972312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.023749 |
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.023556 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.031314 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026109 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.031228 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
|
||
Printed all double excitations greater than 0.023087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3173 % / 0.7447 %
|
||
|
||
||T1||/||T2|| : 9.6521
|
||
|
||
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 | | 0.959432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024520 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020610
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7761875659 21.1211380735
|
||
2 0.7806996730 21.2439187537
|
||
3 0.9949536765 27.0740667612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.285128174869072
|
||
@@ 4 2 -108.280616067757450
|
||
@@ 4 3 -108.066362064268986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9813 %
|
||
|
||
Double Excitation Contribution : 3.0187 %
|
||
|
||
||T1||/||T2|| : 5.6680
|
||
|
||
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 | | 0.692750 |
|
||
| 3 2 | 1 1 | 17 | | 0.692750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043284 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040780 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040780 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196958
|
||
|
||
Printed all double excitations greater than 0.034749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0712 %
|
||
|
||
Double Excitation Contribution : 2.9288 %
|
||
|
||
||T1||/||T2|| : 5.7571
|
||
|
||
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 | | 0.693323 |
|
||
| 3 2 | 1 1 | 17 | | -0.693323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.038283 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.038283 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.034394 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.038283 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.034394 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.038283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.197049
|
||
|
||
Printed all double excitations greater than 0.034227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9848 %
|
||
|
||
Double Excitation Contribution : 4.0152 %
|
||
|
||
||T1||/||T2|| : 4.8893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.977312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.050348 |
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | -0.042990 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.059686 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.050927 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.059686 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.050927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195944
|
||
|
||
Printed all double excitations greater than 0.040076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7680462775 20.8996023483
|
||
2 0.7816250173 21.2690986540
|
||
3 0.9820249429 26.7222580245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.293269463219843
|
||
@@ 4 2 -108.279690723420245
|
||
@@ 4 3 -108.079290797845289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2562 % / 0.6661 %
|
||
|
||
||T1||/||T2|| : 10.3648
|
||
|
||
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 | | 0.698534 |
|
||
| 3 2 | 1 1 | 17 | | 0.698534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006082 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004953 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004554 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006508 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005840 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004887 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004765 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007757 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.006537 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008689 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.006024 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004554 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006508 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004887 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005840 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006082 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004953 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.003912 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.006305 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007934 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.006305 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.003912 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.007008 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008486 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.003977 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004765 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007757 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008689 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006537 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006024 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.007008 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008486 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.003977 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005299 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | -0.003862 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.007130 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.005101 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017751 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006970 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009982 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.003850 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016490 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005330 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005141 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011309 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010367 |
|
||
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004243 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011848 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.017042 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008700 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009206 |
|
||
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.004225 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008860 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010022 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004243 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011149 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.014292 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005321 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006555 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007242 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.009920 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004477 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005275 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005299 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | -0.003862 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.007130 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005101 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016490 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005141 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010367 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005330 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011848 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.017042 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008700 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009206 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017751 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.006970 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009982 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.003850 |
|
||
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.004225 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.008860 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.010022 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004243 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011149 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.014292 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005321 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006555 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007242 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.009920 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004477 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005275 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011309 |
|
||
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.004243 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008029 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.005679 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008029 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.005679 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005475 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.005988 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.004487 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.004849 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.004849 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005475 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.005988 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.004487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.003841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2677 % / 0.7350 %
|
||
|
||
||T1||/||T2|| : 9.9363
|
||
|
||
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 | | 0.700237 |
|
||
| 3 2 | 1 1 | 17 | | -0.700237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.020621 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.020027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3213 % / 0.8734 %
|
||
|
||
||T1||/||T2|| : 9.0939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.988108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029491 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.025363 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029491 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.025363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.021861
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6128407956 16.6762463490
|
||
2 0.6273018293 17.0697510920
|
||
3 0.6463318738 17.5875849461
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.448474945110220
|
||
@@ 5 2 -108.434013911450620
|
||
@@ 5 3 -108.414983866888790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9540 %
|
||
|
||
Double Excitation Contribution : 4.0460 %
|
||
|
||
||T1||/||T2|| : 4.8699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.356854 |
|
||
| 5 1 | 1 2 | 29 | | 0.869136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.063653 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064568 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.047133 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.046254 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.047133 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.046254 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.052839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.195912
|
||
|
||
Printed all double excitations greater than 0.040229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7210 %
|
||
|
||
Double Excitation Contribution : 2.2790 %
|
||
|
||
||T1||/||T2|| : 6.5481
|
||
|
||
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 | | 0.660269 |
|
||
| 6 2 | 2 1 | 58 | | 0.225573 |
|
||
| 7 3 | 1 1 | 73 | | -0.660273 |
|
||
| 7 3 | 2 1 | 74 | | -0.225574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.022789 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.024428 |
|
||
| 5 2 1 2 | 6 2 1 1 | 6 56 | 6331 | -0.014477 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 56 | 6333 | 0.006277 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | -0.019401 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | 6344 | -0.015420 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.013460 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | 6359 | 0.012420 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | 6362 | 0.008054 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 57 | 6441 | 0.011549 |
|
||
| 5 2 1 2 | 3 3 1 1 | 3 57 | 6443 | -0.008886 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | 6455 | -0.007159 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.008031 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | 6276 | 0.006487 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.010652 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.012751 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | -0.013328 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | 6303 | -0.009086 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | 6304 | -0.011107 |
|
||
| 1 2 5 2 | 7 1 1 1 | 95 55 | 6305 | -0.006131 |
|
||
| 1 2 5 2 | 26 2 1 1 | 114 56 | 6439 | 0.011208 |
|
||
| 1 2 5 2 | 27 2 1 1 | 115 56 | 6440 | 0.009127 |
|
||
| 1 2 5 2 | 23 3 1 1 | 111 57 | 6551 | 0.008969 |
|
||
| 1 2 5 2 | 25 3 1 1 | 113 57 | 6553 | 0.007745 |
|
||
| 1 2 5 2 | 20 4 1 1 | 108 58 | 6663 | -0.007880 |
|
||
| 1 2 5 2 | 22 4 1 1 | 110 58 | 6665 | -0.009427 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | 8068 | -0.006487 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.012749 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.013327 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | 8095 | 0.009087 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | 8096 | 0.011108 |
|
||
| 5 3 1 3 | 19 2 2 1 | 47 71 | 8097 | 0.006131 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.010653 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | 0.019401 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | 8121 | 0.015420 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | 8232 | 0.007159 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.022788 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.024429 |
|
||
| 7 3 3 3 | 16 2 1 1 | 88 71 | 8138 | 0.014477 |
|
||
| 7 3 3 3 | 9 3 1 1 | 81 72 | 8246 | -0.011208 |
|
||
| 7 3 3 3 | 10 3 1 1 | 82 72 | 8247 | -0.009127 |
|
||
| 7 3 3 3 | 11 3 1 1 | 83 72 | 8248 | -0.011549 |
|
||
| 7 3 3 3 | 13 3 1 1 | 85 72 | 8250 | 0.008886 |
|
||
| 7 3 3 3 | 6 4 1 1 | 78 73 | 8358 | -0.008969 |
|
||
| 7 3 3 3 | 8 4 1 1 | 80 73 | 8360 | -0.007745 |
|
||
| 7 3 3 3 | 3 5 1 1 | 75 74 | 8470 | 0.007881 |
|
||
| 7 3 3 3 | 5 5 1 1 | 77 74 | 8472 | 0.009427 |
|
||
| 1 3 5 3 | 2 2 1 1 | 90 71 | 8140 | -0.006277 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.013460 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | 8151 | -0.012419 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | 8154 | -0.008054 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.008030 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | 12881 | -0.006547 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | 12885 | -0.006543 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | 12900 | 0.006454 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | 14234 | 0.012325 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | 14323 | 0.014643 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | 12913 | -0.009080 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | 12917 | -0.008988 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | 12938 | 0.013918 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | 12939 | 0.011132 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.030138 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | 14243 | 0.014949 |
|
||
| 5 2 2 1 | 1 3 1 2 | 33 18 | 14324 | 0.006103 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.019639 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | 12947 | 0.013598 |
|
||
| 8 2 3 1 | 4 2 1 1 | 64 2 | 13027 | 0.009704 |
|
||
| 5 1 2 2 | 14 5 1 1 | 46 35 | 15748 | -0.010103 |
|
||
| 6 4 1 3 | 5 3 2 1 | 21 60 | 17798 | -0.010350 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | 17806 | -0.013297 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | 17807 | -0.006859 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | 17887 | 0.008331 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | 18535 | -0.006117 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | 19604 | 0.006548 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | 19608 | 0.006543 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | 19623 | -0.006454 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | 19634 | -0.013919 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | 19635 | -0.011132 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | 21046 | -0.014643 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.030138 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | 20966 | -0.014949 |
|
||
| 8 3 2 1 | 1 3 1 2 | 33 18 | 21047 | -0.006103 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | 19644 | -0.009080 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | 19648 | -0.008988 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.019639 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | 19670 | -0.013598 |
|
||
| 5 3 3 1 | 24 2 1 1 | 64 2 | 19750 | -0.009704 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | 20930 | -0.012325 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | 22261 | 0.013297 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | 22262 | 0.006859 |
|
||
| 5 4 3 2 | 10 2 1 1 | 50 32 | 22226 | 0.010349 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | 22342 | -0.008331 |
|
||
| 8 1 2 3 | 6 5 1 1 | 38 43 | 23127 | 0.010103 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | 25258 | 0.006117 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | 27191 | -0.006581 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | 27192 | -0.006433 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | 27199 | -0.007284 |
|
||
| 6 4 3 1 | 12 8 1 2 | 44 16 | 27210 | 0.007061 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | 27237 | 0.006986 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | 28055 | 0.006581 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | 28056 | 0.006434 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | 28063 | 0.007284 |
|
||
| 7 2 2 3 | 11 1 1 1 | 27 32 | 28089 | -0.007061 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | 28101 | -0.006986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.197708
|
||
|
||
Printed all double excitations greater than 0.006039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8872 %
|
||
|
||
Double Excitation Contribution : 5.1128 %
|
||
|
||
||T1||/||T2|| : 4.3080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.837021 |
|
||
| 5 1 | 1 2 | 29 | | 0.379266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.057192 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.062852 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.062852 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.057192 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.089780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9311
|
||
|
||
Printed all single excitations greater than 0.194820
|
||
|
||
Printed all double excitations greater than 0.045223
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5419510494 14.7472382286
|
||
2 0.5819521062 15.8357223537
|
||
3 0.5885360014 16.0148792563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.519364691311011
|
||
@@ 5 2 -108.479363634522016
|
||
@@ 5 3 -108.472779739296186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4739 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1603 % / 0.3657 %
|
||
|
||
||T1||/||T2|| : 13.7512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.201843 |
|
||
| 6 2 | 1 1 | 57 | | 0.603362 |
|
||
| 6 2 | 2 1 | 58 | | 0.292752 |
|
||
| 7 3 | 1 1 | 73 | | 0.603377 |
|
||
| 7 3 | 2 1 | 74 | | 0.292759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.003373 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.003018 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005337 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003230 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005337 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003230 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010078 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007417 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008213 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006594 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004671 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003179 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006937 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003407 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003126 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003947 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.008329 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003311 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003276 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007488 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005657 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003931 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003566 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004448 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003126 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003948 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007488 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005657 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003931 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003566 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004448 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.008329 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003311 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003276 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005476 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008214 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006943 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006594 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.003331 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003085 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004014 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.003066 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.002991 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004616 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010079 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007417 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004671 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003179 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006938 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003407 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004918 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004019 |
|
||
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.002957 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004918 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004019 |
|
||
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.002957 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002903 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.002911 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.002978 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003150 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005616 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005615 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006193 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005027 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.006193 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005026 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003151 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.003060 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003789 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004495 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006254 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004444 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.003756 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.006063 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003101 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.002979 |
|
||
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003401 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003075 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.003957 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.006061 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003100 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.003958 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005477 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003212 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.002917 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.002903 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.002911 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.002978 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.006193 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005026 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003151 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005616 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003150 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.003061 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.006193 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005027 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003789 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004495 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005615 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.006061 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003100 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.003958 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005479 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003211 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004444 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003756 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.006063 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003101 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.002979 |
|
||
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003401 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.003075 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.003957 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006254 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.002917 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003127 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003127 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005475 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006943 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004616 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.003331 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003085 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004014 |
|
||
| 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.003067 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.002991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.002901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1418 % / 0.4036 %
|
||
|
||
||T1||/||T2|| : 13.5033
|
||
|
||
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 | | 0.646322 |
|
||
| 6 2 | 2 1 | 58 | | 0.271346 |
|
||
| 7 3 | 1 1 | 73 | | -0.646320 |
|
||
| 7 3 | 2 1 | 74 | | -0.271338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011158 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008178 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007737 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.008972 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.005648 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005778 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005558 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003722 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004208 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003696 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.004787 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003613 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003484 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003592 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003277 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003005 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003525 |
|
||
| 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003228 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003362 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004285 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003355 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004775 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005248 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005300 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004310 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005970 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004286 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004524 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004878 |
|
||
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.003286 |
|
||
| 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | -0.003229 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003362 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004285 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005248 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005300 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004310 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005969 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004287 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004525 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.004879 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003356 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004773 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007959 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007736 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.008973 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007287 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004208 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003726 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003695 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.004787 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003613 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003592 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003277 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003005 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003525 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.005647 |
|
||
| 7 3 3 3 | 2 2 1 1 | 74 71 | (+) 8124 | 0.003031 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011157 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008179 |
|
||
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.003287 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005778 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005558 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003723 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003481 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003145 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003151 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003098 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005329 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006486 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005390 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004325 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004271 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004135 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004780 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004769 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.002983 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005395 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.004542 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003087 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.005871 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003086 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003044 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | -0.003094 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003471 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004017 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003145 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003151 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003097 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004325 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004271 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005328 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006487 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005390 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004136 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004781 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005396 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004542 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003087 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.005871 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003086 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003044 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003094 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003471 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004017 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004768 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.002983 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003484 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003195 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003162 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003479 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.003463 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.003353 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003483 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003195 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003162 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003479 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007961 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.007286 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.003463 |
|
||
| 8 2 1 3 | 6 1 2 1 | 14 32 | (+) 28076 | 0.003031 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003727 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.003353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2617 % / 0.6449 %
|
||
|
||
||T1||/||T2|| : 10.4543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.480758 |
|
||
| 5 1 | 1 2 | 29 | | 0.798460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022995 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9326
|
||
|
||
|
||
Printed all single excitations greater than 0.199091
|
||
|
||
|
||
Printed all double excitations greater than 0.019044
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5067450663 13.7892346966
|
||
2 0.6777740447 18.4431699370
|
||
3 0.7776204484 21.1601287922
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.554570674389282
|
||
@@ 6 2 -108.383541696059538
|
||
@@ 6 3 -108.283695292278352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0944 %
|
||
|
||
Double Excitation Contribution : 3.9056 %
|
||
|
||
||T1||/||T2|| : 4.9603
|
||
|
||
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 | | 0.933806 |
|
||
| 6 1 | 2 2 | 18 | | 0.276625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.076357 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.058549 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.054469 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.049936 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.043345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196056
|
||
|
||
Printed all double excitations greater than 0.039525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7175 %
|
||
|
||
Double Excitation Contribution : 4.2825 %
|
||
|
||
||T1||/||T2|| : 4.7277
|
||
|
||
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 | | 0.968599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.055001 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.066131 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.055374 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.066560 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059727 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.057758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195671
|
||
|
||
Printed all double excitations greater than 0.041388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4735 %
|
||
|
||
Double Excitation Contribution : 3.5265 %
|
||
|
||
||T1||/||T2|| : 5.2304
|
||
|
||
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 | | 0.973399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054472 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.059461 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.039118 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049941 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043487 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196442
|
||
|
||
Printed all double excitations greater than 0.037558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4546325885 12.3711820394
|
||
2 0.6723823319 18.2964539691
|
||
3 0.7711731172 20.9846879836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.606683152251350
|
||
@@ 6 2 -108.388933408834149
|
||
@@ 6 3 -108.290142623558310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 0.6828 %
|
||
|
||
||T1||/||T2|| : 10.2479
|
||
|
||
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 | | 0.928977 |
|
||
| 6 1 | 2 2 | 18 | | 0.344418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.027808 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.021183 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.023793 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.019802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3437 % / 0.9593 %
|
||
|
||
||T1||/||T2|| : 8.7032
|
||
|
||
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 | | 0.975032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.027147 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.025082 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.032707 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.027422 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.022997 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.032762 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.028776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3750 % / 0.8451 %
|
||
|
||
||T1||/||T2|| : 8.9978
|
||
|
||
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 | | 0.968721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026895 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.022345 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.024738 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030951 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.025077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5067450663 13.7892346966
|
||
2 0.6777740447 18.4431699370
|
||
3 0.7776204484 21.1601287922
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.554570674389268
|
||
@@ 7 2 -108.383541696059723
|
||
@@ 7 3 -108.283695292278324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0944 %
|
||
|
||
Double Excitation Contribution : 3.9056 %
|
||
|
||
||T1||/||T2|| : 4.9603
|
||
|
||
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 | | 0.933806 |
|
||
| 7 1 | 2 2 | 18 | | 0.276625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.058549 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.076357 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.043345 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.049936 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.054469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196056
|
||
|
||
Printed all double excitations greater than 0.039525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7175 %
|
||
|
||
Double Excitation Contribution : 4.2825 %
|
||
|
||
||T1||/||T2|| : 4.7277
|
||
|
||
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 | | 0.968599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.055374 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059727 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.066560 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.055001 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.066131 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.057758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195671
|
||
|
||
Printed all double excitations greater than 0.041388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4735 %
|
||
|
||
Double Excitation Contribution : 3.5265 %
|
||
|
||
||T1||/||T2|| : 5.2304
|
||
|
||
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 | | 0.973399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049941 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043487 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.039118 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054472 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061828 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.059461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196442
|
||
|
||
Printed all double excitations greater than 0.037558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4546325885 12.3711820394
|
||
2 0.6723823319 18.2964539691
|
||
3 0.7711731172 20.9846879836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.606683152251350
|
||
@@ 7 2 -108.388933408834333
|
||
@@ 7 3 -108.290142623558310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 0.6828 %
|
||
|
||
||T1||/||T2|| : 10.2479
|
||
|
||
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 | | 0.928977 |
|
||
| 7 1 | 2 2 | 18 | | 0.344418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.027808 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.019802 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.023793 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.021183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3437 % / 0.9593 %
|
||
|
||
||T1||/||T2|| : 8.7032
|
||
|
||
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 | | 0.975032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.027422 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.022997 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.032762 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.027147 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.025082 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.032707 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.028776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3750 % / 0.8451 %
|
||
|
||
||T1||/||T2|| : 8.9978
|
||
|
||
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 | | 0.968721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.024738 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.025077 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026895 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030951 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.022345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6153884079 16.7455704045
|
||
2 0.6273011904 17.0697337077
|
||
3 0.9913308614 26.9754849483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.445927332871463
|
||
@@ 8 2 -108.434014550313321
|
||
@@ 8 3 -108.069984879343338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0243 %
|
||
|
||
Double Excitation Contribution : 1.9757 %
|
||
|
||
||T1||/||T2|| : 7.0438
|
||
|
||
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 | | 0.654133 |
|
||
| 6 3 | 2 1 | 34 | | 0.244695 |
|
||
| 7 2 | 1 1 | 17 | | -0.654132 |
|
||
| 7 2 | 2 1 | 18 | | -0.244695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006519 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006398 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007178 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008319 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007023 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008657 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006224 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006678 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.012421 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007023 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.006895 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.006895 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.006616 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006406 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008319 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007023 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.006894 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008657 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006224 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006678 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | 0.006616 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006406 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006519 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006399 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007178 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.012421 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007023 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.006895 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006484 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006478 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006430 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013858 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011099 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006020 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012167 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013856 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011102 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006020 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.006688 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008655 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010121 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012166 |
|
||
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.005838 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.005837 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.013085 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.006898 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.013082 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.006896 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.008361 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.005725 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.008359 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.005724 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.005929 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006484 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006478 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006430 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006020 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.012167 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012165 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013856 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011103 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.006688 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013858 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011100 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008654 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010121 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006020 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.013082 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.006896 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.005725 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.005837 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.013086 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.006899 |
|
||
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.005838 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.008359 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.005724 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.008361 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.005930 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006517 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.006231 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006400 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.010413 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007023 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008184 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.017791 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008863 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.010451 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007184 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.011865 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.012777 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.007180 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.008880 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.010551 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007023 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006024 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012665 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011847 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.006896 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010259 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007660 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.005911 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.007777 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.022572 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012965 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006517 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.006231 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006399 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.010452 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007023 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006024 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.022570 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012966 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.010413 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.011863 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.012776 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007179 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.008881 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.010551 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007023 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008184 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012664 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011848 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006897 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010259 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007660 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.005911 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.007777 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.017790 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008864 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.198014
|
||
|
||
Printed all double excitations greater than 0.005622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7209 %
|
||
|
||
Double Excitation Contribution : 2.2791 %
|
||
|
||
||T1||/||T2|| : 6.5481
|
||
|
||
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 | | 0.660272 |
|
||
| 6 3 | 2 1 | 34 | | 0.225574 |
|
||
| 7 2 | 1 1 | 17 | | 0.660270 |
|
||
| 7 2 | 2 1 | 18 | | 0.225573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011236 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006269 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008700 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006973 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.007035 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.013211 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007257 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.007585 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011236 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006269 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008700 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006973 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.007036 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | 0.007586 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.013211 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.007257 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006547 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006543 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006454 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.009083 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008987 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012327 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014643 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013916 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011134 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.030139 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.014950 |
|
||
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.006104 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.019639 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013598 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.009704 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | -0.010351 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.013301 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.006861 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008330 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | 0.010101 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006117 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006547 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006543 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.006454 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012327 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014644 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013916 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011135 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.030139 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.014949 |
|
||
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.006104 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.009082 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.008987 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.019639 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.013598 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.009704 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | -0.010351 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.013301 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.006862 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.008330 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | 0.010101 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006117 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.006579 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.006487 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006434 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.010911 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007061 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008301 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.018621 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011117 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.010346 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009021 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006421 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006229 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.012749 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.013327 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007286 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.009087 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.011108 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007127 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.013460 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.012419 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.006988 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.010652 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008030 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.006131 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008054 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.023569 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.013293 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006579 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.006487 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006434 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.010346 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007127 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.023567 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.013294 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.010911 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.012749 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.013327 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007286 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009087 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011108 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007061 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008301 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.013460 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012419 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006988 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010653 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008031 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.006131 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.008054 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.018621 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011117 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.009022 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006421 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.197708
|
||
|
||
Printed all double excitations greater than 0.006039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5838 %
|
||
|
||
Double Excitation Contribution : 3.4162 %
|
||
|
||
||T1||/||T2|| : 5.3172
|
||
|
||
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 | | 0.236695 |
|
||
| 6 3 | 2 1 | 34 | | -0.647393 |
|
||
| 7 2 | 1 1 | 17 | | -0.236718 |
|
||
| 7 2 | 2 1 | 18 | | 0.647462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.017257 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010250 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.019659 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.013551 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.017256 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010252 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.013550 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.019661 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.012422 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | 6323 | -0.011331 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.011924 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.007660 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.020676 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.012419 |
|
||
| 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | -0.011333 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.019446 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010521 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.016531 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.007660 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | -0.017379 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.010735 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012420 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.007660 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.020678 |
|
||
| 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.011335 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.019445 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010521 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.012422 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | 13073 | 0.011333 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.016532 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.011924 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.007661 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.010735 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | 0.017377 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007640 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.016140 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.031879 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008696 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.016321 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.011492 |
|
||
| 8 1 1 1 | 3 9 1 2 | 3 36 | 21619 | -0.007654 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.022948 |
|
||
| 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | 0.009043 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.011583 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.034119 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.018918 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018193 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.029644 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.012127 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.018299 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.018971 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.015345 |
|
||
| 7 1 2 1 | 15 8 1 2 | 31 35 | 21591 | -0.008804 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.012134 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.018495 |
|
||
| 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | 0.013758 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.007975 |
|
||
| 6 1 3 1 | 2 9 1 2 | 34 36 | 21650 | 0.007637 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.034283 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.009515 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.026248 |
|
||
| 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | 0.011949 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007640 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.016319 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.034279 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.009515 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.016138 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.011583 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.026244 |
|
||
| 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011948 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.011492 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.034114 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.018915 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018190 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.029639 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.012126 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.018297 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.018969 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.015343 |
|
||
| 7 2 2 2 | 15 13 1 1 | 31 67 | 23383 | 0.008803 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.012133 |
|
||
| 7 2 2 2 | 2 14 1 1 | 18 68 | 23426 | 0.007653 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.018493 |
|
||
| 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | -0.013757 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.007974 |
|
||
| 6 2 3 2 | 2 14 1 1 | 34 68 | 23442 | -0.007637 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.031876 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008696 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.022945 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.009042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.196554
|
||
|
||
Printed all double excitations greater than 0.007393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5819530875 15.8357490561
|
||
2 0.6154249699 16.7465653070
|
||
3 0.9769149481 26.5832079926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.479362653228463
|
||
@@ 8 2 -108.445890770874186
|
||
@@ 8 3 -108.084400792647017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1418 % / 0.4036 %
|
||
|
||
||T1||/||T2|| : 13.5034
|
||
|
||
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 | | 0.646322 |
|
||
| 6 3 | 2 1 | 34 | | 0.271342 |
|
||
| 7 2 | 1 1 | 17 | | 0.646319 |
|
||
| 7 2 | 2 1 | 18 | | 0.271341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003363 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003769 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.002974 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003756 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003368 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.003105 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004703 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003318 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003226 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003769 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.002974 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003727 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003756 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003368 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.003105 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003226 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003363 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007960 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004703 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007287 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003318 |
|
||
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003031 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003145 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003150 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003097 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006488 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005388 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004324 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004271 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004136 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004781 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005327 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004769 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.002983 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005396 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004542 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003087 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003044 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003094 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003471 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.005869 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003084 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004017 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003145 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003150 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003097 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005327 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004324 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004271 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006487 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005388 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004136 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004781 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.005870 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003084 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005396 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004542 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003087 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003044 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003094 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003471 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004017 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004769 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.002983 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.003229 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003483 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003194 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004285 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003162 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005197 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003476 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008219 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004204 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004868 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003224 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005248 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005301 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004310 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005970 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003480 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004287 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004525 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.004879 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.003463 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005779 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005558 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003354 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003355 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004774 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003482 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.003722 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010674 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005270 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003229 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003483 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003194 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004285 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003162 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007287 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004868 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.003463 |
|
||
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003031 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010674 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005270 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005197 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005248 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005301 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004310 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005970 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003479 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004287 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004525 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.004879 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003476 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005779 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005558 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003354 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003355 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004773 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003482 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.003723 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007960 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008218 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004204 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003223 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1767 % / 0.5406 %
|
||
|
||
||T1||/||T2|| : 11.7644
|
||
|
||
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 | | 0.658232 |
|
||
| 6 3 | 2 1 | 34 | | 0.246443 |
|
||
| 7 2 | 1 1 | 17 | | -0.658230 |
|
||
| 7 2 | 2 1 | 18 | | -0.246444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003692 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | -0.003611 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005273 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003880 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003775 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005161 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.003469 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003804 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005273 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.003469 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004542 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003880 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003775 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003804 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.003693 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.003612 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008210 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.005161 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008084 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004577 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004473 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.007383 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004575 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004474 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.014819 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.007527 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.008709 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.009819 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.004663 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006875 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004663 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.005053 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005043 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | -0.005152 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.005622 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004642 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003531 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | 0.003857 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005151 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.007383 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004575 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.004474 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.014819 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007526 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004577 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004473 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.009819 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006874 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.005053 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | -0.003857 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | 0.005151 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005622 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004641 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003531 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005150 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005043 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003454 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.003692 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004554 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.005562 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.003609 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.008857 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005435 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004931 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004330 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.005744 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.005965 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004562 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006426 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003612 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004468 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.004851 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.005305 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003540 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.006368 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005958 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003470 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003748 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005162 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003853 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003912 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.011442 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005547 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003454 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003692 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004554 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008084 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004931 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003540 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011441 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005547 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005562 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005744 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005964 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004562 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.006426 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003612 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004468 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004851 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005305 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003609 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.006368 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005958 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003470 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003749 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005163 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003854 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.003912 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008210 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008857 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005435 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.004331 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.003388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3352 % / 0.8375 %
|
||
|
||
||T1||/||T2|| : 9.1802
|
||
|
||
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 | | -0.270093 |
|
||
| 6 3 | 2 1 | 34 | | 0.637106 |
|
||
| 7 2 | 1 1 | 17 | | -0.270097 |
|
||
| 7 2 | 2 1 | 18 | | 0.637117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006730 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.007301 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008624 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006493 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006730 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.015936 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.007301 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | 0.008073 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006493 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006693 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008624 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006096 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.005525 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.005461 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005164 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.010740 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005227 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009567 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005741 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005424 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005741 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.008397 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006311 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006169 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | -0.010225 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004857 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 34 | (+) 8950 | 0.005217 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005338 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.005877 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.006564 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (+) 9192 | -0.004333 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005227 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.010738 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009569 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005424 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.005526 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.005461 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.008398 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005164 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.005470 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.005229 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005338 |
|
||
| 5 1 3 2 | 28 11 1 1 | 68 41 | (+) 16321 | 0.005217 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.005877 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.006563 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (+) 16563 | -0.004333 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006310 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006171 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | -0.010226 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004857 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004662 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007912 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016428 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004621 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.008472 |
|
||
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.004923 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | 0.006477 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.011544 |
|
||
| 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | -0.004488 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.005856 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.011380 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.017286 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006851 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009819 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007919 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009403 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.015069 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.006271 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.009399 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.010652 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009687 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.006252 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.007658 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.006552 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.006159 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.009430 |
|
||
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007024 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.015886 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005033 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.013920 |
|
||
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | -0.005895 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004662 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006096 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.008472 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.015884 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005033 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007911 |
|
||
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.004923 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | -0.008072 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.005855 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.013921 |
|
||
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | -0.005895 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | 0.006476 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.011380 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.017286 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006850 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009818 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007919 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009403 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.015069 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.006271 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.009399 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.010653 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009687 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.006252 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.007659 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.006551 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.006159 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.009431 |
|
||
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007023 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006692 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016427 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004621 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.015938 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.011545 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | -0.004487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.004332
|
||
|
||
|
||
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 : -109.0613157407260587
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0605794024421868
|
||
Iter. 2: Coupled cluster CCSD energy : -109.0658836009510821
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0660360648702607
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0661073626337156
|
||
Iter. 5: Coupled cluster CCSD energy : -109.0661175813182240
|
||
Iter. 6: Coupled cluster CCSD energy : -109.0661200094295253
|
||
Iter. 7: Coupled cluster CCSD energy : -109.0661204116832153
|
||
Iter. 8: Coupled cluster CCSD energy : -109.0661204361068570
|
||
Iter. 9: Coupled cluster CCSD energy : -109.0661204269462559
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.066120426946
|
||
Final 2-norm of the CC vector function: 5.85189072D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
|
||
Total RSTAR energy: -109.0613157407
|
||
|
||
Total CCSD energy: -109.0661204269
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.6277156729 17.0810123504
|
||
2 0.6690204908 18.2049736188
|
||
3 0.7248987309 19.7254978806
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.438404754026763
|
||
@@ 1 2 -108.397099936170704
|
||
@@ 1 3 -108.341221696019403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8685 %
|
||
|
||
Double Excitation Contribution : 5.1315 %
|
||
|
||
||T1||/||T2|| : 4.2997
|
||
|
||
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 | | 0.950321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.058782 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.066704 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.058402 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.066704 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.058402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.194801
|
||
|
||
Printed all double excitations greater than 0.045306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0134 %
|
||
|
||
Double Excitation Contribution : 4.9866 %
|
||
|
||
||T1||/||T2|| : 4.3651
|
||
|
||
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 | | -0.384304 |
|
||
| 5 5 | 1 1 | 85 | | 0.850875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.067585 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.045298 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.054633 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.049636 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.054633 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.049636 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.045731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.194950
|
||
|
||
Printed all double excitations greater than 0.044661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3640 %
|
||
|
||
Double Excitation Contribution : 5.6360 %
|
||
|
||
||T1||/||T2|| : 4.0918
|
||
|
||
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 | | 0.845873 |
|
||
| 5 5 | 1 1 | 85 | | 0.426104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.066685 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.047869 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.047869 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.064618 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.054271 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.064618 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.054271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.194282
|
||
|
||
Printed all double excitations greater than 0.047481
|
||
|
||
--------------------------
|
||
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 0.5706187350 15.5273256355
|
||
2 0.6460000032 17.5785542878
|
||
3 0.7185168471 19.5518379864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.495501691947524
|
||
@@ 1 2 -108.420120423706734
|
||
@@ 1 3 -108.347603579895505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3033 % / 0.8256 %
|
||
|
||
||T1||/||T2|| : 9.3586
|
||
|
||
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 | | 0.903706 |
|
||
| 5 5 | 1 1 | 85 | | -0.362499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.027284 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024502 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.027284 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2881 % / 1.2223 %
|
||
|
||
||T1||/||T2|| : 8.0752
|
||
|
||
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 | | 0.311876 |
|
||
| 1 1 | 2 2 | 29 | | -0.548828 |
|
||
| 5 5 | 1 1 | 85 | | 0.753698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.030833 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.025341 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.025341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198484
|
||
|
||
|
||
Printed all double excitations greater than 0.024579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4234 % / 1.4529 %
|
||
|
||
||T1||/||T2|| : 7.2316
|
||
|
||
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 | | 0.205211 |
|
||
| 1 1 | 2 2 | 29 | | 0.809944 |
|
||
| 5 5 | 1 1 | 85 | | 0.497114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.028708 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.028242 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.028242 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.030626 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.030626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198115
|
||
|
||
|
||
Printed all double excitations greater than 0.027396
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5809855762 15.8094217353
|
||
2 0.6376060089 17.3501420833
|
||
3 0.7407297873 20.1562828371
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.485134850715085
|
||
@@ 2 2 -108.428514418027575
|
||
@@ 2 3 -108.325390639679071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5665 %
|
||
|
||
Double Excitation Contribution : 6.4335 %
|
||
|
||
||T1||/||T2|| : 3.8136
|
||
|
||
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 | | 0.931976 |
|
||
| 6 5 | 2 1 | 67 | | 0.223327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.074315 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.060021 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.054404 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.116463 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.073812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.193460
|
||
|
||
Printed all double excitations greater than 0.050729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0039 %
|
||
|
||
Double Excitation Contribution : 4.9961 %
|
||
|
||
||T1||/||T2|| : 4.3607
|
||
|
||
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 | | 0.965826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.078444 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.065207 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056768 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.064076 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194940
|
||
|
||
Printed all double excitations greater than 0.044704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0804 %
|
||
|
||
Double Excitation Contribution : 3.9196 %
|
||
|
||
||T1||/||T2|| : 4.9510
|
||
|
||
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 | | 0.963741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.060142 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.044785 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.040865 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049726 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.042179 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.040370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.196041
|
||
|
||
Printed all double excitations greater than 0.039596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4909116028 13.3583842368
|
||
2 0.6257773616 17.0282682152
|
||
3 0.7301383771 19.8680759066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.575208824149556
|
||
@@ 2 2 -108.440343065389968
|
||
@@ 2 3 -108.335982049814902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2022 % / 1.0142 %
|
||
|
||
||T1||/||T2|| : 9.0114
|
||
|
||
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 | | 0.923679 |
|
||
| 6 5 | 2 1 | 67 | | 0.350650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.036275 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.029456 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025208 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.023976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3076 % / 1.1523 %
|
||
|
||
||T1||/||T2|| : 8.2157
|
||
|
||
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 | | 0.970717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.027177 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.032403 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.028201 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.032840 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.027986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198535
|
||
|
||
|
||
Printed all double excitations greater than 0.024165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2826 % / 0.9521 %
|
||
|
||
||T1||/||T2|| : 8.9437
|
||
|
||
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 | | 0.959256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.022552 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022512 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022224
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5809855762 15.8094217353
|
||
2 0.6376060089 17.3501420833
|
||
3 0.7407297873 20.1562828371
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.485134850715085
|
||
@@ 3 2 -108.428514418027390
|
||
@@ 3 3 -108.325390639679057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5665 %
|
||
|
||
Double Excitation Contribution : 6.4335 %
|
||
|
||
||T1||/||T2|| : 3.8136
|
||
|
||
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 | | 0.931976 |
|
||
| 7 5 | 2 1 | 67 | | 0.223327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.116463 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.073812 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.054404 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.074315 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.060021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.193460
|
||
|
||
Printed all double excitations greater than 0.050729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0039 %
|
||
|
||
Double Excitation Contribution : 4.9961 %
|
||
|
||
||T1||/||T2|| : 4.3607
|
||
|
||
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 | | 0.965826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.078444 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.064076 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056782 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.065207 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194940
|
||
|
||
Printed all double excitations greater than 0.044704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0804 %
|
||
|
||
Double Excitation Contribution : 3.9196 %
|
||
|
||
||T1||/||T2|| : 4.9510
|
||
|
||
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 | | 0.963741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.044785 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.060142 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.040865 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049726 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.042179 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.040370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.196041
|
||
|
||
Printed all double excitations greater than 0.039596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4909116028 13.3583842368
|
||
2 0.6257773616 17.0282682152
|
||
3 0.7301383771 19.8680759066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.575208824149570
|
||
@@ 3 2 -108.440343065389797
|
||
@@ 3 3 -108.335982049814874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2022 % / 1.0142 %
|
||
|
||
||T1||/||T2|| : 9.0114
|
||
|
||
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 | | 0.923679 |
|
||
| 7 5 | 2 1 | 67 | | 0.350650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.023976 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025208 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.036275 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.029456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3076 % / 1.1523 %
|
||
|
||
||T1||/||T2|| : 8.2157
|
||
|
||
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 | | 0.970717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.027177 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.032840 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.027986 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.032403 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.028201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198535
|
||
|
||
|
||
Printed all double excitations greater than 0.024165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2826 % / 0.9521 %
|
||
|
||
||T1||/||T2|| : 8.9437
|
||
|
||
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 | | 0.959256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022512 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.022552 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022224
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7704901443 20.9661033454
|
||
2 0.7746294208 21.0787387885
|
||
3 0.9828738812 26.7453588110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.295630282686375
|
||
@@ 4 2 -108.291491006192189
|
||
@@ 4 3 -108.083246545754434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2025 %
|
||
|
||
Double Excitation Contribution : 3.7975 %
|
||
|
||
||T1||/||T2|| : 5.0332
|
||
|
||
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 | | 0.689686 |
|
||
| 3 2 | 1 1 | 17 | | 0.689686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040788 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196166
|
||
|
||
Printed all double excitations greater than 0.038974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2377 %
|
||
|
||
Double Excitation Contribution : 3.7623 %
|
||
|
||
||T1||/||T2|| : 5.0576
|
||
|
||
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 | | 0.690035 |
|
||
| 3 2 | 1 1 | 17 | | -0.690035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.008026 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009377 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009377 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.008026 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013213 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012702 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.012010 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011791 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013215 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012699 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011791 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.018950 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.017216 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029210 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.021718 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013215 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011791 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012699 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.012010 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013213 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011791 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012702 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.012593 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.012593 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.012593 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.012593 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.022393 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.011403 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.018950 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029210 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.017216 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.021718 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.022393 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.011403 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009018 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035551 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.014456 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.018179 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | 8412 | 0.008806 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035551 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.010649 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.019804 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.009588 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036637 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.018003 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.009589 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022048 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | 8386 | 0.007952 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.031292 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.013303 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.022739 |
|
||
| 2 1 3 1 | 13 8 1 2 | 44 35 | 8441 | 0.007866 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012164 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.009588 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009018 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035551 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.010649 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.019804 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036637 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018003 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.009589 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035551 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.014456 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.018179 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | 10107 | -0.008806 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022048 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | 10066 | -0.007952 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.031292 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.013303 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.022739 |
|
||
| 8 2 5 2 | 4 12 1 1 | 50 66 | 10121 | 0.007866 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012164 |
|
||
| 3 5 2 5 | 7 13 1 1 | 23 97 | 11768 | -0.007865 |
|
||
| 2 5 3 5 | 7 13 1 1 | 38 97 | 11783 | 0.007865 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.008332 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009432 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009459 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.028755 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.022210 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.008332 |
|
||
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008563 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.007909 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009432 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009459 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.028755 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.022210 |
|
||
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008563 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.007909 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010517 |
|
||
| 3 2 5 5 | 5 1 1 1 | 73 69 | 18326 | -0.008706 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010517 |
|
||
| 3 2 5 5 | 1 5 1 1 | 69 73 | 18654 | 0.008706 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.014131 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.012049 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.012449 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.012049 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.012449 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.012049 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.014131 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.012049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.196202
|
||
|
||
Printed all double excitations greater than 0.007759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4221 %
|
||
|
||
Double Excitation Contribution : 12.5779 %
|
||
|
||
||T1||/||T2|| : 2.6364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.933099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.118647 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.203140 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.089353 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.089353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.187000
|
||
|
||
Printed all double excitations greater than 0.070931
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7621878767 20.7401871519
|
||
2 0.7755488290 21.1037571589
|
||
3 0.9776998370 26.6045659070
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.303932550287527
|
||
@@ 4 2 -108.290571597969105
|
||
@@ 4 3 -108.088420589932113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2433 % / 0.8713 %
|
||
|
||
||T1||/||T2|| : 9.4188
|
||
|
||
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 | | 0.697664 |
|
||
| 3 2 | 1 1 | 17 | | 0.697664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004439 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004439 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005656 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005648 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006687 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006356 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005833 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004550 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009059 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008412 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013480 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.010259 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006687 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005833 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006356 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005656 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005648 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.006496 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007065 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.006496 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008129 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.011406 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005431 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004659 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004550 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009059 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.013480 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008412 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.010259 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.008129 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.011406 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.004659 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005431 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006283 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004609 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016551 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007567 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009209 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004669 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015326 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.004646 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005251 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.009396 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009784 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012465 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.019047 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008207 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009036 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004907 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009027 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.011248 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011585 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016018 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005209 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006933 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007536 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011512 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004296 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006139 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006283 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004609 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015326 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005251 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009784 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.004646 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012465 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019047 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008207 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009036 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004907 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016551 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007567 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009209 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004669 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009027 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011248 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011585 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016018 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005209 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006933 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007536 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011512 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004296 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006139 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009396 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.004634 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004719 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004670 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.014131 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010872 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.004634 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004719 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004670 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.014131 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010872 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005099 |
|
||
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004280 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005099 |
|
||
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004280 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005354 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.007728 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006211 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005260 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005260 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005354 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.007728 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.004223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2534 % / 0.9508 %
|
||
|
||
||T1||/||T2|| : 9.0578
|
||
|
||
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 | | 0.699229 |
|
||
| 3 2 | 1 1 | 17 | | -0.699229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005946 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004732 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004732 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005840 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005810 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.005841 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005809 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005004 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.009647 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008739 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014356 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.011009 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.005841 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005809 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005840 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005810 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.005826 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005654 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.005420 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005654 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008793 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.011833 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005684 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004677 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005004 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009647 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014356 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008739 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011009 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.008793 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.011833 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004677 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005684 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006394 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004593 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019122 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007714 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009427 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | -0.004714 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.016667 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.004739 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005066 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010601 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009855 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.004907 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012371 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019269 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007981 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008926 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.004907 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008995 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011232 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011460 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016068 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005165 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.006946 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007470 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011569 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006194 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.004907 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006394 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004593 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016667 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005066 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009855 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.004739 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012371 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019269 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007981 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008926 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004907 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019122 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007714 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009427 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004714 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.008995 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011232 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011460 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016068 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005165 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006946 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007470 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011569 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006194 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010601 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.004601 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004592 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004588 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.014098 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.011188 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.004601 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.004592 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004588 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.014098 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011188 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005098 |
|
||
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | 0.004401 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005098 |
|
||
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004401 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006208 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.008475 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.007875 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.004531 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.004926 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.004926 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006208 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008475 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007875 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.004389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2652 % / 1.2114 %
|
||
|
||
||T1||/||T2|| : 8.1685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.986225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.033920 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.028870 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.033920 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.028870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024303
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6130799232 16.6827533410
|
||
2 0.6193239099 16.8526608633
|
||
3 0.6495718879 17.6757502149
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.453040503768506
|
||
@@ 5 2 -108.446796517024254
|
||
@@ 5 3 -108.416548539000672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1777 %
|
||
|
||
Double Excitation Contribution : 4.8223 %
|
||
|
||
||T1||/||T2|| : 4.4426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.445950 |
|
||
| 5 1 | 1 2 | 29 | | 0.812074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.062220 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.070203 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.052568 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.049015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9340
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5546 %
|
||
|
||
Double Excitation Contribution : 3.4454 %
|
||
|
||
||T1||/||T2|| : 5.2938
|
||
|
||
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 | | 0.654536 |
|
||
| 6 2 | 2 1 | 58 | | 0.229172 |
|
||
| 7 3 | 1 1 | 73 | | -0.654536 |
|
||
| 7 3 | 2 1 | 74 | | -0.229172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.052746 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.052746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8997 %
|
||
|
||
Double Excitation Contribution : 6.1003 %
|
||
|
||
||T1||/||T2|| : 3.9234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.776143 |
|
||
| 1 5 | 2 1 | 90 | | -0.221070 |
|
||
| 5 1 | 1 2 | 29 | | 0.468848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.057499 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.061073 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.061073 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.057499 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.080767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.193804
|
||
|
||
Printed all double excitations greater than 0.049397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5346071274 14.5473999439
|
||
2 0.5761175593 15.6769562550
|
||
3 0.5869625255 15.9720627978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.531513299589378
|
||
@@ 5 2 -108.490002867689768
|
||
@@ 5 3 -108.479157901461022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1523 % / 0.4651 %
|
||
|
||
||T1||/||T2|| : 12.6866
|
||
|
||
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 | | 0.606555 |
|
||
| 6 2 | 2 1 | 58 | | 0.297223 |
|
||
| 7 3 | 1 1 | 73 | | 0.606555 |
|
||
| 7 3 | 2 1 | 74 | | 0.297223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.003495 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005244 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003296 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005244 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003296 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009873 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006881 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007474 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005801 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005068 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003747 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006944 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003708 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003156 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003588 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.009260 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003728 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003824 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006086 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005611 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004524 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003509 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004173 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003156 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003588 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006086 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005611 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004524 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003509 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004173 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.009260 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003728 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003824 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005262 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007474 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007203 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.005801 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003586 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.003999 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.003208 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004871 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009873 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006881 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005068 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003747 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006944 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003708 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005416 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004460 |
|
||
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003581 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005416 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004460 |
|
||
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003581 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003225 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003370 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004117 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007739 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003172 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007739 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003173 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003735 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.003771 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007105 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005819 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007105 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005817 |
|
||
| 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003259 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004118 |
|
||
| 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003258 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004339 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004345 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005665 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003735 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004538 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004262 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005339 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003940 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.007614 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004313 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003541 |
|
||
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003523 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004012 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004967 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003379 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.007613 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004312 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.004969 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003379 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005331 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003223 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003562 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003768 |
|
||
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003467 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003225 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003370 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007105 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005817 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004118 |
|
||
| 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003258 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003173 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007739 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003172 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003735 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003771 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004117 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004339 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007105 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005819 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004345 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005665 |
|
||
| 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003259 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007739 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003735 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.007613 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004312 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003379 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.004969 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005332 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003222 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004262 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005339 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003940 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007614 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004313 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003541 |
|
||
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003523 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004012 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004967 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003379 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004538 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003562 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003768 |
|
||
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003467 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003157 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003157 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005262 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007203 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004871 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003586 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.003999 |
|
||
| 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.003208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.003143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.5263 %
|
||
|
||
||T1||/||T2|| : 12.3432
|
||
|
||
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 | | 0.644447 |
|
||
| 6 2 | 2 1 | 58 | | 0.274784 |
|
||
| 7 3 | 1 1 | 73 | | -0.644447 |
|
||
| 7 3 | 2 1 | 74 | | -0.274784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010751 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007362 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006621 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009495 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006285 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005912 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006160 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004322 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.003973 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004397 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005287 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003993 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003558 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003700 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003590 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003764 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003914 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003432 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005387 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004684 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.004816 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003780 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006403 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004880 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004243 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004906 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003914 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004684 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004816 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003780 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.006403 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004880 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004243 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.004906 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003432 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005387 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006136 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.006621 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009495 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006024 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.003973 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003407 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004397 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005287 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003993 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003700 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003590 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003764 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006285 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010751 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007362 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005912 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006160 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004322 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003558 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003474 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003499 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004085 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007702 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003311 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.003673 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007457 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006316 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004331 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004767 |
|
||
| 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003252 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004479 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004535 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006030 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003391 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003423 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004204 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003986 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005304 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004602 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005067 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006264 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004522 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.007559 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004440 |
|
||
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003260 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003320 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004401 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005080 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003492 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003748 |
|
||
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003240 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003474 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003499 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004331 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004767 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007702 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003311 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003423 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004204 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.003673 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004085 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.004479 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007457 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006316 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004535 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006030 |
|
||
| 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | 0.003252 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003391 |
|
||
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003260 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005067 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006264 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004522 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007559 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004440 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003320 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004401 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005080 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003492 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003986 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005304 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004602 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003748 |
|
||
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | -0.003240 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003455 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004118 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004022 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005453 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004750 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004930 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003614 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003455 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004118 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004022 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005453 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006136 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006024 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004750 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003407 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004930 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2083 % / 0.8468 %
|
||
|
||
||T1||/||T2|| : 9.6838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.528792 |
|
||
| 5 1 | 1 2 | 29 | | 0.775120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022091 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5046722750 13.7328311764
|
||
2 0.6776233451 18.4390691932
|
||
3 0.7752862012 21.0966106944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.561448151899370
|
||
@@ 6 2 -108.388497081845216
|
||
@@ 6 3 -108.290834225713937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8537 %
|
||
|
||
Double Excitation Contribution : 5.1463 %
|
||
|
||
||T1||/||T2|| : 4.2932
|
||
|
||
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 | | 0.925330 |
|
||
| 6 1 | 2 2 | 18 | | 0.282447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.097276 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.047429 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.062468 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.064630 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.052049 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.046481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.194786
|
||
|
||
Printed all double excitations greater than 0.045371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6204 %
|
||
|
||
Double Excitation Contribution : 5.3796 %
|
||
|
||
||T1||/||T2|| : 4.1939
|
||
|
||
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 | | 0.961508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.059646 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.068474 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.059992 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.069901 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.051667 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.062782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.194546
|
||
|
||
Printed all double excitations greater than 0.046388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8319 %
|
||
|
||
Double Excitation Contribution : 4.1681 %
|
||
|
||
||T1||/||T2|| : 4.7950
|
||
|
||
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 | | 0.969240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042502 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.045721 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.062169 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.044021 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.041319 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.050101 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.053440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
Printed all double excitations greater than 0.040832
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4528135995 12.3216848317
|
||
2 0.6705866849 18.2475919295
|
||
3 0.7688660594 20.9219097482
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.613306827437100
|
||
@@ 6 2 -108.395533742023730
|
||
@@ 6 3 -108.297254367551119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2202 % / 0.8932 %
|
||
|
||
||T1||/||T2|| : 9.4243
|
||
|
||
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 | | 0.925583 |
|
||
| 6 1 | 2 2 | 18 | | 0.350366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.033454 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.022155 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.027586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2322 % / 1.3113 %
|
||
|
||
||T1||/||T2|| : 7.9866
|
||
|
||
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 | | 0.971271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.029641 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035148 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.029941 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.034792 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.035901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198450
|
||
|
||
|
||
Printed all double excitations greater than 0.024848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3071 % / 1.0173 %
|
||
|
||
||T1||/||T2|| : 8.6316
|
||
|
||
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 | | 0.970513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024944 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.025920 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.026997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023017
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5046722750 13.7328311764
|
||
2 0.6776233451 18.4390691932
|
||
3 0.7752862012 21.0966106944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.561448151899384
|
||
@@ 7 2 -108.388497081845031
|
||
@@ 7 3 -108.290834225713951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8537 %
|
||
|
||
Double Excitation Contribution : 5.1463 %
|
||
|
||
||T1||/||T2|| : 4.2932
|
||
|
||
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 | | 0.925330 |
|
||
| 7 1 | 2 2 | 18 | | 0.282447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.062468 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.097276 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.047429 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.046481 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.052049 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.064630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.194786
|
||
|
||
Printed all double excitations greater than 0.045371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6204 %
|
||
|
||
Double Excitation Contribution : 5.3796 %
|
||
|
||
||T1||/||T2|| : 4.1939
|
||
|
||
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 | | 0.961508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.059992 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.051667 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.069901 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.059646 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.068474 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.062782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.194546
|
||
|
||
Printed all double excitations greater than 0.046388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8319 %
|
||
|
||
Double Excitation Contribution : 4.1681 %
|
||
|
||
||T1||/||T2|| : 4.7950
|
||
|
||
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 | | 0.969240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042502 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.041319 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.050101 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.044021 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.045721 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.053440 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.062169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
Printed all double excitations greater than 0.040832
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4528135995 12.3216848317
|
||
2 0.6705866849 18.2475919295
|
||
3 0.7688660594 20.9219097482
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.613306827437114
|
||
@@ 7 2 -108.395533742023559
|
||
@@ 7 3 -108.297254367551162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2202 % / 0.8932 %
|
||
|
||
||T1||/||T2|| : 9.4243
|
||
|
||
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 | | 0.925583 |
|
||
| 7 1 | 2 2 | 18 | | 0.350366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.033454 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.027586 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.022155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2322 % / 1.3113 %
|
||
|
||
||T1||/||T2|| : 7.9866
|
||
|
||
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 | | 0.971271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.029941 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.034792 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.029641 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035148 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.035901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198450
|
||
|
||
|
||
Printed all double excitations greater than 0.024848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3071 % / 1.0173 %
|
||
|
||
||T1||/||T2|| : 8.6316
|
||
|
||
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 | | 0.970513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024944 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.025920 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.026997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023017
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6104023282 16.6098922759
|
||
2 0.6193239100 16.8526608644
|
||
3 0.9864603924 26.8429527468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.455718098723594
|
||
@@ 8 2 -108.446796516982346
|
||
@@ 8 3 -108.079660034497238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4963 %
|
||
|
||
Double Excitation Contribution : 2.5037 %
|
||
|
||
||T1||/||T2|| : 6.2403
|
||
|
||
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 | | 0.651012 |
|
||
| 6 3 | 2 1 | 34 | | 0.247477 |
|
||
| 7 2 | 1 1 | 17 | | -0.651012 |
|
||
| 7 2 | 2 1 | 18 | | -0.247477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008083 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008094 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011089 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007360 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009366 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009173 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006785 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006810 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.013059 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009366 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007542 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009851 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007286 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.006888 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007156 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007360 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009366 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009851 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007286 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009173 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006785 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006810 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.006888 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007156 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008083 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008094 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011089 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.013059 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009366 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007542 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007128 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006986 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.014965 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012581 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007649 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006547 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016063 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.006544 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.008470 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.009463 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.014963 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012585 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007648 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.009317 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008753 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.012329 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006798 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016063 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.008469 |
|
||
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.006404 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.006404 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015986 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009322 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.015984 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009320 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010391 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.006925 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010388 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006922 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008217 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006923 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007128 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006986 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007648 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016063 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.006544 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016063 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006547 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.008469 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.009463 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014963 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012585 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.009317 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.014965 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012581 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008753 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.012329 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007649 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006798 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.008470 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.015984 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009320 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.006925 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.006404 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015986 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009322 |
|
||
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.006404 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010388 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006922 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010391 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008217 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006923 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008082 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008096 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.007911 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009366 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010456 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014026 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009618 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.007772 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007497 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.010972 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.013661 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011090 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.010098 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.010609 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009366 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007323 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.013031 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.013054 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009852 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010925 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007323 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.008877 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007284 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.020904 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015317 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008082 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008096 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.007772 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009366 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007323 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.020904 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015317 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.007911 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.010972 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.013661 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011090 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.010098 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.010609 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009366 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010456 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.013031 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.013054 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009852 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010925 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007323 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.008877 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007284 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014026 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009618 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.197480
|
||
|
||
Printed all double excitations greater than 0.006329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5546 %
|
||
|
||
Double Excitation Contribution : 3.4454 %
|
||
|
||
||T1||/||T2|| : 5.2938
|
||
|
||
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 | | 0.654536 |
|
||
| 6 3 | 2 1 | 34 | | 0.229172 |
|
||
| 7 2 | 1 1 | 17 | | 0.654536 |
|
||
| 7 2 | 2 1 | 18 | | 0.229172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.052746 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.052746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3893 %
|
||
|
||
Double Excitation Contribution : 4.6107 %
|
||
|
||
||T1||/||T2|| : 4.5485
|
||
|
||
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 | | 0.238810 |
|
||
| 6 3 | 2 1 | 34 | | -0.641503 |
|
||
| 7 2 | 1 1 | 17 | | -0.238832 |
|
||
| 7 2 | 2 1 | 18 | | 0.641567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.045715 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.045711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.195335
|
||
|
||
Printed all double excitations greater than 0.042945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5761178422 15.6769639541
|
||
2 0.6063374929 16.4992824803
|
||
3 0.9713667129 26.4322328335
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.490002584755416
|
||
@@ 8 2 -108.459782934043460
|
||
@@ 8 3 -108.094753714045751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.5263 %
|
||
|
||
||T1||/||T2|| : 12.3434
|
||
|
||
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 | | 0.644444 |
|
||
| 6 3 | 2 1 | 34 | | 0.274790 |
|
||
| 7 2 | 1 1 | 17 | | 0.644444 |
|
||
| 7 2 | 2 1 | 18 | | 0.274790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003656 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003827 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003860 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004600 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003653 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003395 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003656 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003407 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003827 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003860 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003395 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006136 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004600 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006024 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003653 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003474 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003499 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007458 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006314 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004086 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.003251 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003312 |
|
||
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003421 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.003677 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004329 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004768 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004477 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004536 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006030 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003391 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007702 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004205 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003988 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005303 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004601 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003260 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005067 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006264 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004522 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003320 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004400 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007558 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004439 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005081 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003493 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003747 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.003239 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003474 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003499 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007702 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003312 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004205 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.003677 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004329 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004768 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.004477 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007458 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006314 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004536 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006030 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004086 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.003251 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003391 |
|
||
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003421 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007558 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004439 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003493 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003260 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005067 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006264 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004522 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003320 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004400 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005081 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003988 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005303 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004601 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003747 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | 0.003239 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003455 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004117 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003914 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004023 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.004545 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004321 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006685 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004577 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.003749 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003425 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004685 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.004817 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003780 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.006403 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005454 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004880 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004243 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.004906 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004750 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003519 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005913 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006160 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004931 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003431 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005386 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003557 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004322 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003613 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010688 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006157 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003455 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004117 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003914 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004023 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006024 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.003749 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004750 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003519 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010688 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006157 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.004545 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004685 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.004817 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003780 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.006403 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005454 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004880 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004243 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.004906 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004321 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005913 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006160 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004931 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003431 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005386 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003557 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004322 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003613 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006136 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006685 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004577 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003425 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1557 % / 0.8733 %
|
||
|
||
||T1||/||T2|| : 9.8073
|
||
|
||
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 | | 0.654968 |
|
||
| 6 3 | 2 1 | 34 | | 0.251673 |
|
||
| 7 2 | 1 1 | 17 | | -0.654968 |
|
||
| 7 2 | 2 1 | 18 | | -0.251673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.026813 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.026813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2778 % / 1.2471 %
|
||
|
||
||T1||/||T2|| : 8.0361
|
||
|
||
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 | | -0.274274 |
|
||
| 6 3 | 2 1 | 34 | | 0.632020 |
|
||
| 7 2 | 1 1 | 17 | | -0.274270 |
|
||
| 7 2 | 2 1 | 18 | | 0.632010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.025269 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.025269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198469
|
||
|
||
|
||
Printed all double excitations greater than 0.024697
|
||
|
||
|
||
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 : -109.0661204269462559
|
||
Iter. 1: Coupled cluster CC3 energy : -109.0792681057026385
|
||
Iter. 2: Coupled cluster CC3 energy : -109.0790882047182180
|
||
Iter. 3: Coupled cluster CC3 energy : -109.0793683742828506
|
||
Iter. 4: Coupled cluster CC3 energy : -109.0793700125318111
|
||
Iter. 5: Coupled cluster CC3 energy : -109.0793697763121912
|
||
Iter. 6: Coupled cluster CC3 energy : -109.0793698853730262
|
||
Iter. 7: Coupled cluster CC3 energy : -109.0793700614554353
|
||
Iter. 8: Coupled cluster CC3 energy : -109.0793700567080435
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.079370056708
|
||
Final 2-norm of the CC vector function: 8.64035128D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
|
||
Total RSTAR energy: -109.0661204269
|
||
|
||
Total CC3 energy: -109.0793700567
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.724899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6243159050 16.9884999603
|
||
2 0.6671237478 18.1533606177
|
||
3 0.7219138555 19.6442752872
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.455054151672329
|
||
@@ 1 2 -108.412246308880199
|
||
@@ 1 3 -108.357456201255474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3380 %
|
||
|
||
Double Excitation Contribution : 6.6620 %
|
||
|
||
||T1||/||T2|| : 3.7431
|
||
|
||
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 | | 0.942935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072554 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.079037 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065576 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.079037 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.193223
|
||
|
||
Printed all double excitations greater than 0.051622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7561 %
|
||
|
||
Double Excitation Contribution : 6.2439 %
|
||
|
||
||T1||/||T2|| : 3.8750
|
||
|
||
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 | | -0.387215 |
|
||
| 5 5 | 1 1 | 85 | | 0.842742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.078263 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.051786 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.065632 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.056306 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.065632 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.056306 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.193655
|
||
|
||
Printed all double excitations greater than 0.049976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5339 %
|
||
|
||
Double Excitation Contribution : 7.4661 %
|
||
|
||
||T1||/||T2|| : 3.5205
|
||
|
||
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 | | 0.836172 |
|
||
| 5 5 | 1 1 | 85 | | 0.426236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.080862 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.060323 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.060323 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.076021 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.060655 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.076021 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.060655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.192389
|
||
|
||
Printed all double excitations greater than 0.054648
|
||
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= 0.721914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624312 16.988396
|
||
2 0.667122 18.153320
|
||
3 0.721911 19.644194
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.357459170337250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3380 %
|
||
|
||
Double Excitation Contribution : 6.6620 %
|
||
|
||
||T1||/||T2|| : 3.7431
|
||
|
||
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 | | 0.942934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072554 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.079038 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065576 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.079038 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.193223
|
||
|
||
Printed all double excitations greater than 0.051622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7561 %
|
||
|
||
Double Excitation Contribution : 6.2439 %
|
||
|
||
||T1||/||T2|| : 3.8750
|
||
|
||
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 | | -0.387196 |
|
||
| 5 5 | 1 1 | 85 | | 0.842747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.078265 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.051787 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.065632 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.056306 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.065632 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.056306 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.193655
|
||
|
||
Printed all double excitations greater than 0.049976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5340 %
|
||
|
||
Double Excitation Contribution : 7.4660 %
|
||
|
||
||T1||/||T2|| : 3.5205
|
||
|
||
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 | | 0.836182 |
|
||
| 5 5 | 1 1 | 85 | | 0.426217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.080863 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.060322 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.060322 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.076022 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.060655 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.076022 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.060655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.192389
|
||
|
||
Printed all double excitations greater than 0.054648
|
||
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= 0.667122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624343 16.989244
|
||
2 0.667144 18.153912
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.412226064270442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3718 %
|
||
|
||
Double Excitation Contribution : 6.6282 %
|
||
|
||
||T1||/||T2|| : 3.7533
|
||
|
||
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 | | 0.943130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072189 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.078775 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065456 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.078775 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.193258
|
||
|
||
Printed all double excitations greater than 0.051491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7834 %
|
||
|
||
Double Excitation Contribution : 6.2166 %
|
||
|
||
||T1||/||T2|| : 3.8841
|
||
|
||
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 | | -0.387169 |
|
||
| 5 5 | 1 1 | 85 | | 0.842924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.077980 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.051614 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.065400 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.056197 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.065400 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.056197 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
Printed all single excitations greater than 0.193684
|
||
|
||
Printed all double excitations greater than 0.049866
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.624343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624366 16.989850
|
||
|
||
Converged root to diff. -0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.455004524317559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3954 %
|
||
|
||
Double Excitation Contribution : 6.6046 %
|
||
|
||
||T1||/||T2|| : 3.7604
|
||
|
||
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 | | 0.943259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071935 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.078593 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065372 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.078593 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.193283
|
||
|
||
Printed all double excitations greater than 0.051399
|
||
|
||
--------------------------
|
||
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= 0.718517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5683684422 15.4660920523
|
||
2 0.6445393565 17.5388080670
|
||
3 0.7157989470 19.4778801635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.511001614552796
|
||
@@ 1 2 -108.434830700250501
|
||
@@ 1 3 -108.363571109721406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3950 % / 1.0298 %
|
||
|
||
||T1||/||T2|| : 8.3176
|
||
|
||
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 | | 0.904000 |
|
||
| 5 5 | 1 1 | 85 | | -0.358509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031739 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027229 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031739 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
|
||
Printed all double excitations greater than 0.023874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3761 % / 1.5852 %
|
||
|
||
||T1||/||T2|| : 7.0702
|
||
|
||
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 | | 0.298523 |
|
||
| 1 1 | 2 2 | 29 | | -0.548039 |
|
||
| 5 5 | 1 1 | 85 | | 0.756591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.037824 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030673 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198029
|
||
|
||
|
||
Printed all double excitations greater than 0.028009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5720 % / 1.9652 %
|
||
|
||
||T1||/||T2|| : 6.1978
|
||
|
||
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 | | 0.198767 |
|
||
| 1 1 | 2 2 | 29 | | 0.807633 |
|
||
| 5 5 | 1 1 | 85 | | 0.495838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.034027 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.035453 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.035453 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.036227 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.036227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.197446
|
||
|
||
|
||
Printed all double excitations greater than 0.031857
|
||
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= 0.715799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568365 15.465985
|
||
2 0.644532 17.538611
|
||
3 0.715788 19.477595
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.363581590760916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3950 % / 1.0299 %
|
||
|
||
||T1||/||T2|| : 8.3175
|
||
|
||
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 | | 0.904011 |
|
||
| 5 5 | 1 1 | 85 | | -0.358482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031740 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027230 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031740 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
|
||
Printed all double excitations greater than 0.023874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3761 % / 1.5852 %
|
||
|
||
||T1||/||T2|| : 7.0702
|
||
|
||
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 | | 0.298504 |
|
||
| 1 1 | 2 2 | 29 | | -0.548011 |
|
||
| 5 5 | 1 1 | 85 | | 0.756619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.037825 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030674 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198029
|
||
|
||
|
||
Printed all double excitations greater than 0.028009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5720 % / 1.9652 %
|
||
|
||
||T1||/||T2|| : 6.1979
|
||
|
||
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 | | 0.198748 |
|
||
| 1 1 | 2 2 | 29 | | 0.807657 |
|
||
| 5 5 | 1 1 | 85 | | 0.495807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.034027 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.035452 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.035452 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.036227 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.036227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.197447
|
||
|
||
|
||
Printed all double excitations greater than 0.031857
|
||
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= 0.644532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568391 15.466708
|
||
2 0.644546 17.538977
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.434824486037272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3926 % / 1.0253 %
|
||
|
||
||T1||/||T2|| : 8.3383
|
||
|
||
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 | | 0.904069 |
|
||
| 5 5 | 1 1 | 85 | | -0.358450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031638 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027184 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031638 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3736 % / 1.5753 %
|
||
|
||
||T1||/||T2|| : 7.0931
|
||
|
||
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 | | 0.298701 |
|
||
| 1 1 | 2 2 | 29 | | -0.547961 |
|
||
| 5 5 | 1 1 | 85 | | 0.756664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.037597 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030534 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198042
|
||
|
||
|
||
Printed all double excitations greater than 0.027920
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568418 15.467453
|
||
|
||
Converged root to diff. -0.000027 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.510951595005409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3903 % / 1.0206 %
|
||
|
||
||T1||/||T2|| : 8.3593
|
||
|
||
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 | | 0.904137 |
|
||
| 5 5 | 1 1 | 85 | | -0.358380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031535 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027136 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031535 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198584
|
||
|
||
|
||
Printed all double excitations greater than 0.023756
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.740730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5790040671 15.7555021301
|
||
2 0.6351451985 17.2831800259
|
||
3 0.7345491356 19.9880987503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.500365989568323
|
||
@@ 2 2 -108.444224858194488
|
||
@@ 2 3 -108.344820921095405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6489 %
|
||
|
||
Double Excitation Contribution : 8.3511 %
|
||
|
||
||T1||/||T2|| : 3.3128
|
||
|
||
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 | | 0.921788 |
|
||
| 6 5 | 2 1 | 67 | | 0.222327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.090032 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068829 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063770 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.139484 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.084356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.191467
|
||
|
||
Printed all double excitations greater than 0.057797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5862 %
|
||
|
||
Double Excitation Contribution : 6.4138 %
|
||
|
||
||T1||/||T2|| : 3.8199
|
||
|
||
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 | | 0.958628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094866 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050913 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.076690 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063567 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074832 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193480
|
||
|
||
Printed all double excitations greater than 0.050651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0225 %
|
||
|
||
Double Excitation Contribution : 4.9775 %
|
||
|
||
||T1||/||T2|| : 4.3693
|
||
|
||
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 | | 0.958968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070331 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053954 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.048240 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.058398 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050042 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194959
|
||
|
||
Printed all double excitations greater than 0.044621
|
||
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= 0.734549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579007 15.755576
|
||
2 0.635148 17.283247
|
||
3 0.734556 19.988282
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.344814176291138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6489 %
|
||
|
||
Double Excitation Contribution : 8.3511 %
|
||
|
||
||T1||/||T2|| : 3.3128
|
||
|
||
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 | | 0.921787 |
|
||
| 6 5 | 2 1 | 67 | | 0.222330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.090033 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068829 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063769 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.139484 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.084356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.191467
|
||
|
||
Printed all double excitations greater than 0.057796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5894 %
|
||
|
||
Double Excitation Contribution : 6.4106 %
|
||
|
||
||T1||/||T2|| : 3.8209
|
||
|
||
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 | | 0.958645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094830 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050897 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.076669 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063556 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074813 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193483
|
||
|
||
Printed all double excitations greater than 0.050638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0225 %
|
||
|
||
Double Excitation Contribution : 4.9775 %
|
||
|
||
||T1||/||T2|| : 4.3693
|
||
|
||
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 | | 0.958967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070331 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053954 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.048239 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.058398 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050041 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194959
|
||
|
||
Printed all double excitations greater than 0.044621
|
||
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= 0.635148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579096 15.758002
|
||
2 0.635179 17.284107
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.444190776567197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7135 %
|
||
|
||
Double Excitation Contribution : 8.2865 %
|
||
|
||
||T1||/||T2|| : 3.3268
|
||
|
||
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 | | 0.922154 |
|
||
| 6 5 | 2 1 | 67 | | 0.222257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.089486 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068590 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063527 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.138717 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.084087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.191534
|
||
|
||
Printed all double excitations greater than 0.057572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6424 %
|
||
|
||
Double Excitation Contribution : 6.3576 %
|
||
|
||
||T1||/||T2|| : 3.8379
|
||
|
||
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 | | 0.958916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094137 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050568 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.076270 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063368 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074446 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.062998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193538
|
||
|
||
Printed all double excitations greater than 0.050429
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.579096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579143 15.759288
|
||
|
||
Converged root to diff. -0.000047 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.500226859483348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7458 %
|
||
|
||
Double Excitation Contribution : 8.2542 %
|
||
|
||
||T1||/||T2|| : 3.3339
|
||
|
||
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 | | 0.922337 |
|
||
| 6 5 | 2 1 | 67 | | 0.222224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.089216 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068469 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063409 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.138337 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.083951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191568
|
||
|
||
Printed all double excitations greater than 0.057460
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.730138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4905855953 13.3495131205
|
||
2 0.6240321881 16.9807796288
|
||
3 0.7247874944 19.7224709820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.588784461446366
|
||
@@ 2 2 -108.455337868642943
|
||
@@ 2 3 -108.354582562260589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 1.2709 %
|
||
|
||
||T1||/||T2|| : 8.0505
|
||
|
||
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 | | 0.921940 |
|
||
| 6 5 | 2 1 | 67 | | 0.351328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043579 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033766 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198475
|
||
|
||
|
||
Printed all double excitations greater than 0.024654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 1.4733 %
|
||
|
||
||T1||/||T2|| : 7.2393
|
||
|
||
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 | | 0.968232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037947 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031493 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038242 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198119
|
||
|
||
|
||
Printed all double excitations greater than 0.027367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3705 % / 1.2197 %
|
||
|
||
||T1||/||T2|| : 7.8668
|
||
|
||
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 | | 0.958447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026623 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027162 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.026020 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025220
|
||
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= 0.724787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.490581 13.349376
|
||
2 0.624019 16.980430
|
||
3 0.724785 19.722397
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.354585291765588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 1.2709 %
|
||
|
||
||T1||/||T2|| : 8.0505
|
||
|
||
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 | | 0.921940 |
|
||
| 6 5 | 2 1 | 67 | | 0.351327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043579 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033766 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198475
|
||
|
||
|
||
Printed all double excitations greater than 0.024654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 1.4733 %
|
||
|
||
||T1||/||T2|| : 7.2393
|
||
|
||
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 | | 0.968234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037947 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031493 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038242 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198119
|
||
|
||
|
||
Printed all double excitations greater than 0.027367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3705 % / 1.2196 %
|
||
|
||
||T1||/||T2|| : 7.8669
|
||
|
||
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 | | 0.958449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026623 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027162 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.026020 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025220
|
||
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= 0.624019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.490651 13.351291
|
||
2 0.624041 16.981012
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.455329319581892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2473 % / 1.2626 %
|
||
|
||
||T1||/||T2|| : 8.0767
|
||
|
||
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 | | 0.922026 |
|
||
| 6 5 | 2 1 | 67 | | 0.351220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043344 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033658 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029522 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198484
|
||
|
||
|
||
Printed all double excitations greater than 0.024575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3957 % / 1.4615 %
|
||
|
||
||T1||/||T2|| : 7.2695
|
||
|
||
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 | | 0.968334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032858 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037755 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031404 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038054 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198134
|
||
|
||
|
||
Printed all double excitations greater than 0.027256
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.490733 13.353517
|
||
|
||
Converged root to diff. -0.000082 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.588637322485084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2457 % / 1.2528 %
|
||
|
||
||T1||/||T2|| : 8.1076
|
||
|
||
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 | | 0.922130 |
|
||
| 6 5 | 2 1 | 67 | | 0.351091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043073 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033527 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029315 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.024483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.740730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5790040671 15.7555021301
|
||
2 0.6351451985 17.2831800259
|
||
3 0.7345491356 19.9880987503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.500365989568309
|
||
@@ 3 2 -108.444224858194175
|
||
@@ 3 3 -108.344820921095405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6489 %
|
||
|
||
Double Excitation Contribution : 8.3511 %
|
||
|
||
||T1||/||T2|| : 3.3128
|
||
|
||
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 | | 0.921788 |
|
||
| 7 5 | 2 1 | 67 | | 0.222327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.139484 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.084356 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063770 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.090032 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.191467
|
||
|
||
Printed all double excitations greater than 0.057797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5862 %
|
||
|
||
Double Excitation Contribution : 6.4138 %
|
||
|
||
||T1||/||T2|| : 3.8199
|
||
|
||
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 | | 0.958628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094866 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050913 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.074832 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063184 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.076690 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193480
|
||
|
||
Printed all double excitations greater than 0.050651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0225 %
|
||
|
||
Double Excitation Contribution : 4.9775 %
|
||
|
||
||T1||/||T2|| : 4.3693
|
||
|
||
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 | | 0.958968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053954 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070331 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.048240 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.058398 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050042 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194959
|
||
|
||
Printed all double excitations greater than 0.044621
|
||
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= 0.734549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579007 15.755576
|
||
2 0.635148 17.283247
|
||
3 0.734556 19.988282
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.344814176291123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6489 %
|
||
|
||
Double Excitation Contribution : 8.3511 %
|
||
|
||
||T1||/||T2|| : 3.3128
|
||
|
||
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 | | 0.921787 |
|
||
| 7 5 | 2 1 | 67 | | 0.222330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.139484 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.084356 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063769 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.090033 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.191467
|
||
|
||
Printed all double excitations greater than 0.057796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5894 %
|
||
|
||
Double Excitation Contribution : 6.4106 %
|
||
|
||
||T1||/||T2|| : 3.8209
|
||
|
||
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 | | 0.958645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094830 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050897 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.074813 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063173 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.076669 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193483
|
||
|
||
Printed all double excitations greater than 0.050638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0225 %
|
||
|
||
Double Excitation Contribution : 4.9775 %
|
||
|
||
||T1||/||T2|| : 4.3693
|
||
|
||
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 | | 0.958967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053954 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070331 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.048239 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.058398 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050041 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194959
|
||
|
||
Printed all double excitations greater than 0.044621
|
||
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= 0.635148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579096 15.758002
|
||
2 0.635179 17.284107
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.444190776566899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7135 %
|
||
|
||
Double Excitation Contribution : 8.2865 %
|
||
|
||
||T1||/||T2|| : 3.3268
|
||
|
||
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 | | 0.922154 |
|
||
| 7 5 | 2 1 | 67 | | 0.222257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.138717 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.084087 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063527 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.089486 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.191534
|
||
|
||
Printed all double excitations greater than 0.057572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6424 %
|
||
|
||
Double Excitation Contribution : 6.3576 %
|
||
|
||
||T1||/||T2|| : 3.8379
|
||
|
||
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 | | 0.958916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094137 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050568 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.074446 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.062998 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.076270 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193538
|
||
|
||
Printed all double excitations greater than 0.050429
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.579096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579143 15.759288
|
||
|
||
Converged root to diff. -0.000047 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.500226859483348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7458 %
|
||
|
||
Double Excitation Contribution : 8.2542 %
|
||
|
||
||T1||/||T2|| : 3.3339
|
||
|
||
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 | | 0.922337 |
|
||
| 7 5 | 2 1 | 67 | | 0.222224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.138337 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.083951 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063409 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.089216 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191568
|
||
|
||
Printed all double excitations greater than 0.057460
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.730138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4905855953 13.3495131205
|
||
2 0.6240321881 16.9807796288
|
||
3 0.7247874944 19.7224709820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.588784461446366
|
||
@@ 3 2 -108.455337868642673
|
||
@@ 3 3 -108.354582562260589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 1.2709 %
|
||
|
||
||T1||/||T2|| : 8.0505
|
||
|
||
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 | | 0.921940 |
|
||
| 7 5 | 2 1 | 67 | | 0.351328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026547 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043579 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198475
|
||
|
||
|
||
Printed all double excitations greater than 0.024654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 1.4733 %
|
||
|
||
||T1||/||T2|| : 7.2393
|
||
|
||
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 | | 0.968232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038242 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031114 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037947 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198119
|
||
|
||
|
||
Printed all double excitations greater than 0.027367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3705 % / 1.2197 %
|
||
|
||
||T1||/||T2|| : 7.8668
|
||
|
||
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 | | 0.958447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027162 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026623 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.026020 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025220
|
||
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= 0.724787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.490581 13.349376
|
||
2 0.624019 16.980430
|
||
3 0.724785 19.722397
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.354585291765588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 1.2709 %
|
||
|
||
||T1||/||T2|| : 8.0505
|
||
|
||
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 | | 0.921940 |
|
||
| 7 5 | 2 1 | 67 | | 0.351327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026547 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043579 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198475
|
||
|
||
|
||
Printed all double excitations greater than 0.024654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 1.4733 %
|
||
|
||
||T1||/||T2|| : 7.2393
|
||
|
||
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 | | 0.968234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038242 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031114 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037947 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198119
|
||
|
||
|
||
Printed all double excitations greater than 0.027367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3705 % / 1.2196 %
|
||
|
||
||T1||/||T2|| : 7.8669
|
||
|
||
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 | | 0.958449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027162 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026623 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.026020 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025220
|
||
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= 0.624019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.490651 13.351291
|
||
2 0.624041 16.981012
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.455329319581637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2473 % / 1.2626 %
|
||
|
||
||T1||/||T2|| : 8.0767
|
||
|
||
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 | | 0.922026 |
|
||
| 7 5 | 2 1 | 67 | | 0.351220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026477 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029522 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043344 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198484
|
||
|
||
|
||
Printed all double excitations greater than 0.024575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3957 % / 1.4615 %
|
||
|
||
||T1||/||T2|| : 7.2695
|
||
|
||
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 | | 0.968334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032858 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038054 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031029 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037755 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198134
|
||
|
||
|
||
Printed all double excitations greater than 0.027256
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.490733 13.353517
|
||
|
||
Converged root to diff. -0.000082 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.588637322485070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2457 % / 1.2528 %
|
||
|
||
||T1||/||T2|| : 8.1076
|
||
|
||
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 | | 0.922130 |
|
||
| 7 5 | 2 1 | 67 | | 0.351091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026396 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029315 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043073 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.024483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.982874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7646251074 20.8065075753
|
||
2 0.7686556709 20.9161847858
|
||
3 0.9466647055 25.7600570185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.314744949260856
|
||
@@ 4 2 -108.310714385818088
|
||
@@ 4 3 -108.132705351240816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1531 %
|
||
|
||
Double Excitation Contribution : 4.8469 %
|
||
|
||
||T1||/||T2|| : 4.4308
|
||
|
||
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 | | 0.685985 |
|
||
| 3 2 | 1 1 | 17 | | 0.685985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047343 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045596 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044965 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045596 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044965 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195093
|
||
|
||
Printed all double excitations greater than 0.044031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1279 %
|
||
|
||
Double Excitation Contribution : 4.8721 %
|
||
|
||
||T1||/||T2|| : 4.4187
|
||
|
||
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 | | 0.686079 |
|
||
| 3 2 | 1 1 | 17 | | -0.686079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009859 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009859 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014304 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.013058 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013786 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012830 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014306 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.013055 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012830 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020452 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.018301 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035820 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.025622 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014306 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012830 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.013055 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013786 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014304 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012830 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.013058 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.014113 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.014113 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.014113 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014113 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027674 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.013634 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020452 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035820 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.018301 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.025622 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.027674 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.013634 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009544 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042621 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015400 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.020054 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042621 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011426 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.022073 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010647 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.044144 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022254 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010647 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.024003 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.037143 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.014872 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.024934 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012807 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010647 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009544 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042621 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011426 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.022073 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044144 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022254 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010647 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042621 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015400 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.020054 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.024003 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.037143 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.014872 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.024934 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012807 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.010020 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009917 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009990 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.036046 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.026684 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.010020 |
|
||
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.009112 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009917 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009990 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.036046 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.026684 |
|
||
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.009112 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.011007 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.011007 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.016426 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013262 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.014168 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013262 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.014168 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013262 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.016426 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.195067
|
||
|
||
Printed all double excitations greater than 0.008829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.7331 %
|
||
|
||
Double Excitation Contribution : 74.2669 %
|
||
|
||
||T1||/||T2|| : 0.5886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.504803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.399444 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.613076 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.247258 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.247258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.101456
|
||
|
||
Printed all double excitations greater than 0.172356
|
||
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= 0.946665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.764693 20.808343
|
||
2 0.768724 20.918049
|
||
3 0.947397 25.779984
|
||
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= 0.947397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.764692 20.808320
|
||
2 0.768723 20.918026
|
||
3 0.947383 25.779591
|
||
|
||
Converged root to diff. 0.000014 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.131987499348725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1685 %
|
||
|
||
Double Excitation Contribution : 4.8315 %
|
||
|
||
||T1||/||T2|| : 4.4382
|
||
|
||
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 | | 0.686040 |
|
||
| 3 2 | 1 1 | 17 | | 0.686040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047241 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045493 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044840 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045493 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044840 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195109
|
||
|
||
Printed all double excitations greater than 0.043961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1441 %
|
||
|
||
Double Excitation Contribution : 4.8559 %
|
||
|
||
||T1||/||T2|| : 4.4264
|
||
|
||
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 | | 0.686137 |
|
||
| 3 2 | 1 1 | 17 | | -0.686137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009856 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009856 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014294 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.013058 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013763 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012817 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014296 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.013055 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012817 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020436 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.018292 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035694 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.025562 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014296 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012817 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.013055 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013763 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014294 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012817 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.013058 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.014095 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.014095 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.014095 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014095 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027603 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.013612 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020436 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035694 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.018292 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.025562 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.027603 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.013612 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009544 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042519 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015392 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.020040 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042519 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011419 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.022054 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010634 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.044019 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022190 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010634 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.023985 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.037047 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.014850 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.024909 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012804 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010634 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009544 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042519 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011419 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.022054 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044019 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022190 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010634 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042519 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015392 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.020040 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.023985 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.037047 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.014850 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.024909 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012804 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.010008 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009912 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009985 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.035938 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.026630 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.010008 |
|
||
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.009107 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009912 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009985 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.035938 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.026630 |
|
||
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.009107 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.011002 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.011002 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.016407 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013255 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.014155 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013255 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.014155 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013255 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.016407 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.195084
|
||
|
||
Printed all double excitations greater than 0.008814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4123 %
|
||
|
||
Double Excitation Contribution : 73.5877 %
|
||
|
||
||T1||/||T2|| : 0.5991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.511491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.397589 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.609612 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.246249 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.246249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.102786
|
||
|
||
Printed all double excitations greater than 0.171567
|
||
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= 0.768723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765013 20.817055
|
||
2 0.769049 20.926885
|
||
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= 0.769049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765012 20.817046
|
||
2 0.769049 20.926876
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.310321491300883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2388 %
|
||
|
||
Double Excitation Contribution : 4.7612 %
|
||
|
||
||T1||/||T2|| : 4.4725
|
||
|
||
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 | | 0.686290 |
|
||
| 3 2 | 1 1 | 17 | | 0.686290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046800 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045055 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044277 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045055 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044277 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195181
|
||
|
||
Printed all double excitations greater than 0.043640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2185 %
|
||
|
||
Double Excitation Contribution : 4.7815 %
|
||
|
||
||T1||/||T2|| : 4.4625
|
||
|
||
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 | | 0.686405 |
|
||
| 3 2 | 1 1 | 17 | | -0.686405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009828 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009828 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014247 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.013050 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013666 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012762 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014249 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.013047 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012762 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020370 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.018252 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035148 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.025285 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014249 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012762 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.013047 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013666 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014247 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012762 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.013050 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.014024 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.014024 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.014024 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014024 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027257 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.013495 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020370 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035148 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.018252 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.025285 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.027257 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.013495 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009526 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042085 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015346 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.019966 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042085 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011384 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.021969 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010573 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.043465 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.021905 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010573 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.023897 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.036624 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.014763 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.024799 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012783 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010573 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009526 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042085 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011384 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.021969 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.043465 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.021905 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010573 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042085 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015346 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.019966 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.023897 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.036624 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.014763 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.024799 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012783 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.009917 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009899 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009968 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.035361 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.026320 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.009917 |
|
||
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.009091 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009899 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009968 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.035361 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.026320 |
|
||
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.009091 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010974 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010974 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.016301 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013215 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.014079 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013215 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.014079 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013215 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.016301 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.195160
|
||
|
||
Printed all double excitations greater than 0.008747
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765017 20.817161
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.314353433714501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2388 %
|
||
|
||
Double Excitation Contribution : 4.7612 %
|
||
|
||
||T1||/||T2|| : 4.4725
|
||
|
||
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 | | 0.686290 |
|
||
| 3 2 | 1 1 | 17 | | 0.686290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046800 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045055 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044277 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045055 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044277 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195181
|
||
|
||
Printed all double excitations greater than 0.043640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.977700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7568180430 20.5940665456
|
||
2 0.7697606245 20.9462521027
|
||
3 0.9758104325 26.5531525959
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.322552013691407
|
||
@@ 4 2 -108.309609432219361
|
||
@@ 4 3 -108.103559624169364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3213 % / 1.1364 %
|
||
|
||
||T1||/||T2|| : 8.2220
|
||
|
||
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 | | 0.696608 |
|
||
| 3 2 | 1 1 | 17 | | 0.696608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006184 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005781 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007275 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006558 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006386 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005071 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009822 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008978 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016446 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012040 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007275 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006386 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006558 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006184 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005781 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007415 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008193 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007415 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010339 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014109 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006648 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005801 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005071 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009822 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016446 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008978 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012040 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010339 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014109 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005801 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006648 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006727 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004882 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020081 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008082 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010188 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018599 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005076 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005629 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010573 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010882 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.015262 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022974 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010378 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011107 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005475 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009935 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012258 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014218 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018972 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006033 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007746 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008416 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012633 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006485 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006727 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004882 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018599 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005629 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010882 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005076 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015262 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022974 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010378 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011107 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005475 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020081 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008082 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010188 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009935 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012258 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014218 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018972 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006033 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007746 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008416 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012633 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006485 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010573 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005581 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004988 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004960 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017488 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012944 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005581 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004988 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004960 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017488 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012944 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005357 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005357 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006176 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008925 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006890 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005042 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004950 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005763 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005042 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005763 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004950 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006176 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008925 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.004829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3369 % / 1.2411 %
|
||
|
||
||T1||/||T2|| : 7.8976
|
||
|
||
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 | | 0.697938 |
|
||
| 3 2 | 1 1 | 17 | | -0.697938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006160 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005032 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005032 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006362 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005925 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006363 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005923 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005554 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010448 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009336 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017624 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012910 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006363 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005923 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006362 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005925 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.007039 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006076 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006081 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006075 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011190 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014786 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006995 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005876 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005554 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010448 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017624 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009336 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012910 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011190 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014786 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005876 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006995 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006843 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022521 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008258 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010450 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020126 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005178 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005446 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011931 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010970 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005519 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.015306 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.023283 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010218 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011087 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005519 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009944 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012270 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.014194 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.019101 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.006011 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007760 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008385 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012717 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006539 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005519 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006843 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020126 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005446 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010970 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005178 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015306 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.023283 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010218 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011087 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005519 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022521 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008258 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010450 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009944 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012270 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014194 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019101 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006011 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007760 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008385 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012717 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006539 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011931 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005658 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017773 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013450 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005658 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.017773 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013450 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005411 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005411 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007172 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.009731 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008674 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.005431 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005431 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007172 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009731 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
|
||
Printed all double excitations greater than 0.005025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3529 % / 1.5308 %
|
||
|
||
||T1||/||T2|| : 7.2171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.984226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.029117 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.039181 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.031962 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.039181 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.031962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198107
|
||
|
||
|
||
Printed all double excitations greater than 0.027450
|
||
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= 0.975810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.756817 20.594042
|
||
2 0.769760 20.946227
|
||
3 0.975807 26.553059
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.103563051385578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3213 % / 1.1364 %
|
||
|
||
||T1||/||T2|| : 8.2220
|
||
|
||
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 | | 0.696608 |
|
||
| 3 2 | 1 1 | 17 | | 0.696608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006184 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005781 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007275 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006558 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006386 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005071 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009822 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008978 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016446 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012040 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007275 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006386 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006558 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006184 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005781 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007415 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008193 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007415 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010339 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014109 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006648 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005801 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005071 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009822 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016446 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008978 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012040 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010339 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014109 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005801 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006648 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006727 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004882 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020081 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008082 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010188 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018599 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005076 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005629 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010573 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010882 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.015262 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022974 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010378 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011107 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005475 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009935 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012258 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014218 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018972 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006033 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007746 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008416 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012633 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006485 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006727 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004882 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018599 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005629 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010882 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005076 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015262 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022974 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010378 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011107 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005475 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020081 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008082 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010188 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009935 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012258 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014218 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018972 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006033 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007746 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008416 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012633 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006485 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010573 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005581 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004988 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004960 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017488 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012944 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005581 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004988 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004960 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017488 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012944 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005357 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005357 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006176 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008925 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006890 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005042 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004950 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005763 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005042 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005763 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004950 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006176 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008925 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.004829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3369 % / 1.2411 %
|
||
|
||
||T1||/||T2|| : 7.8976
|
||
|
||
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 | | 0.697938 |
|
||
| 3 2 | 1 1 | 17 | | -0.697938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006160 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005032 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005032 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006362 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005925 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006363 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005923 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005554 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010448 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009336 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017624 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012910 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006363 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005923 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006362 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005925 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.007039 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006076 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006081 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006075 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011190 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014786 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006995 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005876 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005554 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010448 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017624 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009336 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012910 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011190 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014786 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005876 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006995 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006843 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022521 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008258 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010450 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020126 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005178 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005446 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011931 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010970 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005519 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.015306 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.023283 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010218 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011087 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005519 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009944 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012270 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.014194 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.019101 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.006011 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007760 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008385 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012717 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006539 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005519 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006843 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020126 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005446 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010970 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005178 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015306 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.023283 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010218 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011087 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005519 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022521 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008258 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010450 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009944 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012270 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014194 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019101 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006011 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007760 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008385 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012717 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006539 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011931 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005658 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017773 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013450 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005658 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.017773 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013450 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005411 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005411 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007172 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.009731 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008674 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.005431 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005431 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007172 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009731 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
|
||
Printed all double excitations greater than 0.005025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3529 % / 1.5308 %
|
||
|
||
||T1||/||T2|| : 7.2171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.984226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.029117 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.039181 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.031962 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.039181 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.031962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198107
|
||
|
||
|
||
Printed all double excitations greater than 0.027450
|
||
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= 0.769760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757156 20.603272
|
||
2 0.770135 20.956443
|
||
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= 0.770135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757156 20.603276
|
||
2 0.770135 20.956447
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.309234776897767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3150 % / 1.1153 %
|
||
|
||
||T1||/||T2|| : 8.3017
|
||
|
||
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 | | 0.696699 |
|
||
| 3 2 | 1 1 | 17 | | 0.696699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006157 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005776 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007245 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006551 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006349 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005040 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009781 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008951 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016151 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011889 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007245 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006349 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006551 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006157 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005776 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007361 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008121 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007361 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010150 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013918 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006579 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005711 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005040 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009781 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016151 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008951 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011889 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010150 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013918 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005711 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006579 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006711 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004873 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019815 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008053 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010142 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018347 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005052 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005609 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010519 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010833 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014996 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022627 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010201 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010942 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005436 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009887 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012205 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013977 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018717 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005973 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007691 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008361 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012566 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006472 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006711 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004873 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018347 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005609 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010833 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005052 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014996 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022627 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010201 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010942 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005436 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019815 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008053 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010142 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009887 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012205 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013977 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018717 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005973 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007691 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008361 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012566 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006472 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010519 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005528 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004977 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004946 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017186 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012784 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005528 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004977 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004946 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017186 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012784 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005340 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005340 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006128 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008868 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006866 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004980 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004890 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005730 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.004980 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005730 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004890 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006128 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008868 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198565
|
||
|
||
|
||
Printed all double excitations greater than 0.004784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3302 % / 1.2175 %
|
||
|
||
||T1||/||T2|| : 7.9759
|
||
|
||
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 | | 0.698045 |
|
||
| 3 2 | 1 1 | 17 | | -0.698045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006155 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005010 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005010 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006335 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005920 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006336 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005919 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005523 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010402 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009306 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017320 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012758 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006336 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005919 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006335 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005920 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.006951 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006058 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006044 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006058 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011001 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014566 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006916 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005782 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005523 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010402 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017320 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009306 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012758 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011001 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014566 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005782 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006916 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006827 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022241 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008226 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010400 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.019863 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005153 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005423 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011871 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010919 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005475 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.015026 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.022924 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010032 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010911 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005476 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009895 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012214 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.013939 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.018834 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005950 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007707 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008328 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012647 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006526 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005475 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006827 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019863 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005423 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010919 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005153 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015026 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022924 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010032 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010911 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005476 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022241 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008226 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010400 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009895 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012214 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013939 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018834 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005950 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007707 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008328 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012647 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006526 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011871 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005590 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017440 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013271 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005590 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.017440 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013271 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005389 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005389 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007115 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.009661 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008638 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.005410 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005410 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007115 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009661 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198446
|
||
|
||
|
||
Printed all double excitations greater than 0.004976
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.757156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757176 20.603807
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.322194072759117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3146 % / 1.1143 %
|
||
|
||
||T1||/||T2|| : 8.3056
|
||
|
||
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 | | 0.696703 |
|
||
| 3 2 | 1 1 | 17 | | 0.696703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006155 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005776 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007242 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006551 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006347 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005037 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009778 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008950 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016140 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011884 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007242 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006347 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006551 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006155 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005776 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007357 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008116 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007357 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010142 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013909 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006576 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005707 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005037 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009778 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016140 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008950 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011884 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010142 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013909 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005707 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006576 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006707 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004871 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019801 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008051 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010139 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018333 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005048 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005607 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010511 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010829 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014986 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022614 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010194 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010936 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005435 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009883 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012202 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013969 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018708 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005968 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007687 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008357 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012563 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006471 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006707 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004871 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018333 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005607 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010829 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005048 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014986 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022614 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010194 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010936 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005435 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019801 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008051 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010139 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009883 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012202 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013969 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018708 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005968 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007687 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008357 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012563 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006471 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010511 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005523 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004977 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004946 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017172 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012777 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005523 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004977 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004946 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017172 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012777 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005341 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005341 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006125 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008864 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006865 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004975 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004885 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005727 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.004975 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005727 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004885 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006125 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008864 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198566
|
||
|
||
|
||
Printed all double excitations greater than 0.004782
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.649572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6102561512 16.6059145967
|
||
2 0.6153026031 16.7432355396
|
||
3 0.6469345507 17.6039846186
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.469113905512600
|
||
@@ 5 2 -108.464067453561910
|
||
@@ 5 3 -108.432435505977040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0811 %
|
||
|
||
Double Excitation Contribution : 5.9189 %
|
||
|
||
||T1||/||T2|| : 3.9869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.429118 |
|
||
| 5 1 | 1 2 | 29 | | 0.814623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070930 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081561 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048846 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048846 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.057056 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
Printed all single excitations greater than 0.193991
|
||
|
||
Printed all double excitations greater than 0.048658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8690 %
|
||
|
||
Double Excitation Contribution : 4.1310 %
|
||
|
||
||T1||/||T2|| : 4.8174
|
||
|
||
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 | | 0.653007 |
|
||
| 6 2 | 2 1 | 58 | | 0.226210 |
|
||
| 7 3 | 1 1 | 73 | | -0.653007 |
|
||
| 7 3 | 2 1 | 74 | | -0.226210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.063423 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.063423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195825
|
||
|
||
Printed all double excitations greater than 0.040650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9999 %
|
||
|
||
Double Excitation Contribution : 8.0001 %
|
||
|
||
||T1||/||T2|| : 3.3912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.770772 |
|
||
| 1 5 | 2 1 | 90 | | -0.212215 |
|
||
| 5 1 | 1 2 | 29 | | 0.452639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.065709 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.073592 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.073592 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.065709 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.098709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
Printed all single excitations greater than 0.191833
|
||
|
||
Printed all double excitations greater than 0.056569
|
||
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= 0.646935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610256 16.605920
|
||
2 0.615308 16.743377
|
||
3 0.646934 17.603968
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.432436122010941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0811 %
|
||
|
||
Double Excitation Contribution : 5.9189 %
|
||
|
||
||T1||/||T2|| : 3.9868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.429093 |
|
||
| 5 1 | 1 2 | 29 | | 0.814638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070931 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081562 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048847 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048847 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.057056 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
Printed all single excitations greater than 0.193991
|
||
|
||
Printed all double excitations greater than 0.048658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8695 %
|
||
|
||
Double Excitation Contribution : 4.1305 %
|
||
|
||
||T1||/||T2|| : 4.8177
|
||
|
||
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 | | 0.653012 |
|
||
| 6 2 | 2 1 | 58 | | 0.226200 |
|
||
| 7 3 | 1 1 | 73 | | -0.653012 |
|
||
| 7 3 | 2 1 | 74 | | -0.226200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.063412 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.063412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195826
|
||
|
||
Printed all double excitations greater than 0.040647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0000 %
|
||
|
||
Double Excitation Contribution : 8.0000 %
|
||
|
||
||T1||/||T2|| : 3.3912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.770787 |
|
||
| 1 5 | 2 1 | 90 | | -0.212211 |
|
||
| 5 1 | 1 2 | 29 | | 0.452609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.065709 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.073593 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.073593 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.065709 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.098711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
Printed all single excitations greater than 0.191833
|
||
|
||
Printed all double excitations greater than 0.056569
|
||
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= 0.615308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610281 16.606599
|
||
2 0.615374 16.745165
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.463996552297232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0950 %
|
||
|
||
Double Excitation Contribution : 5.9050 %
|
||
|
||
||T1||/||T2|| : 3.9918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.429108 |
|
||
| 5 1 | 1 2 | 29 | | 0.814738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070811 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081406 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048804 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048804 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.056977 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9329
|
||
|
||
Printed all single excitations greater than 0.194005
|
||
|
||
Printed all double excitations greater than 0.048601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8768 %
|
||
|
||
Double Excitation Contribution : 4.1232 %
|
||
|
||
||T1||/||T2|| : 4.8221
|
||
|
||
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 | | 0.653044 |
|
||
| 6 2 | 2 1 | 58 | | 0.226189 |
|
||
| 7 3 | 1 1 | 73 | | -0.653044 |
|
||
| 7 3 | 2 1 | 74 | | -0.226189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.063284 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.063284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195833
|
||
|
||
Printed all double excitations greater than 0.040612
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.610281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610282 16.606610
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.469088358143949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0950 %
|
||
|
||
Double Excitation Contribution : 5.9050 %
|
||
|
||
||T1||/||T2|| : 3.9918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.429108 |
|
||
| 5 1 | 1 2 | 29 | | 0.814738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070811 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081406 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048804 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048804 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.056977 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9329
|
||
|
||
Printed all single excitations greater than 0.194005
|
||
|
||
Printed all double excitations greater than 0.048601
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.586963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5341442371 14.5348040601
|
||
2 0.5746733593 15.6376575756
|
||
3 0.5847713215 15.9124371042
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.545225819578590
|
||
@@ 5 2 -108.504696697392532
|
||
@@ 5 3 -108.494598735210687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.5345 %
|
||
|
||
||T1||/||T2|| : 11.8264
|
||
|
||
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 | | 0.610169 |
|
||
| 6 2 | 2 1 | 58 | | 0.295313 |
|
||
| 7 3 | 1 1 | 73 | | 0.610169 |
|
||
| 7 3 | 2 1 | 74 | | 0.295313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004061 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005761 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005761 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011462 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007547 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008984 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006496 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005567 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003961 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007423 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003843 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003412 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003889 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010207 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003915 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003957 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007147 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006930 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005102 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003982 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004529 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003412 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003889 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007147 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003375 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006930 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005102 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003982 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004529 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010207 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003915 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003957 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006694 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008984 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007750 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006496 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003741 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004167 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011462 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007547 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005567 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003961 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007423 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003843 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005793 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004514 |
|
||
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003569 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005793 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004514 |
|
||
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003569 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003463 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004367 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008524 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008524 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004081 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004261 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007674 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006037 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007675 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006035 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004368 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004865 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004836 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006144 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004081 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005324 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004802 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005848 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004247 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008203 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004594 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003799 |
|
||
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003702 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004263 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005136 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003487 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008202 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004593 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005138 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003488 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005728 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003676 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004007 |
|
||
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003463 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007675 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006035 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004368 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008524 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004081 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004261 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004367 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004865 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007674 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006037 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004836 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006144 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008524 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004081 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008202 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004593 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003488 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005138 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005729 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004802 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005848 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004247 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008203 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004594 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003799 |
|
||
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003702 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004263 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005136 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003487 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005324 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003676 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004007 |
|
||
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003412 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003412 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006694 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007750 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003741 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.5995 %
|
||
|
||
||T1||/||T2|| : 11.5150
|
||
|
||
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 | | 0.645394 |
|
||
| 6 2 | 2 1 | 58 | | 0.272263 |
|
||
| 7 3 | 1 1 | 73 | | -0.645394 |
|
||
| 7 3 | 2 1 | 74 | | -0.272263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012498 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008053 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010151 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006296 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.006949 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006751 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004557 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004145 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004564 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005427 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.004041 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003915 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003869 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003684 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003896 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004177 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003939 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006067 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005648 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005602 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004820 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007773 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005443 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004695 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.005368 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004177 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005648 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005602 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004820 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007773 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005443 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004695 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.005368 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003939 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006067 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007554 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008362 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010151 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006754 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004145 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003649 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004564 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005427 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.004041 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003869 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003684 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003896 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006296 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012498 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008053 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006949 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006751 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004557 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003915 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003591 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003574 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004286 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008458 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004242 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008008 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006505 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004678 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004903 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005003 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004917 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006450 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003617 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003612 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003818 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004543 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004811 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006021 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005095 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005618 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006807 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004834 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008154 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004716 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003579 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004655 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005234 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003581 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003991 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003591 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003574 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004678 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004903 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003612 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008458 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003818 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004543 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.004242 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004286 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005003 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008008 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006505 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004917 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006450 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003617 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005618 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006807 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004834 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008154 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004716 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003579 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004655 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005234 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003581 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004811 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006021 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005095 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003991 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003730 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004419 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004159 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.006029 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004860 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005305 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003722 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003730 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004419 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004159 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.006029 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007554 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006754 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004860 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003649 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005305 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.003461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2626 % / 1.0522 %
|
||
|
||
||T1||/||T2|| : 8.6636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.519432 |
|
||
| 5 1 | 1 2 | 29 | | 0.779400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.024055 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025697 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
|
||
Printed all single excitations greater than 0.198681
|
||
|
||
|
||
Printed all double excitations greater than 0.022933
|
||
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= 0.584771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534145 14.534818
|
||
2 0.574675 15.637690
|
||
3 0.584769 15.912376
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.494600995259759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.5345 %
|
||
|
||
||T1||/||T2|| : 11.8264
|
||
|
||
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 | | 0.610165 |
|
||
| 6 2 | 2 1 | 58 | | 0.295312 |
|
||
| 7 3 | 1 1 | 73 | | 0.610165 |
|
||
| 7 3 | 2 1 | 74 | | 0.295312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004062 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005762 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005762 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011462 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007547 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008984 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006496 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005567 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003961 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007423 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003843 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003412 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003889 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010208 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003915 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003958 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007147 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006930 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005102 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003982 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004529 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003412 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003889 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007147 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003375 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006930 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005102 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003982 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004529 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010208 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003915 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003958 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006694 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008984 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007750 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006496 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003741 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004167 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011462 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007547 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005567 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003961 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007423 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003843 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005793 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004514 |
|
||
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003569 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005793 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004514 |
|
||
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003569 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003463 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004367 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008524 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008524 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004081 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004262 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007674 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006037 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007675 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006035 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004368 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004865 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004836 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006144 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004081 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005324 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004802 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005848 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004247 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008203 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004594 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003799 |
|
||
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003702 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004263 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005136 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003486 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008202 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004593 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005138 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003488 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005728 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003676 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004007 |
|
||
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003463 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007675 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006035 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004368 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008524 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004081 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004262 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004367 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004865 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007674 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006037 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004836 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006144 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008524 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004081 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008202 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004593 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003488 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005138 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005729 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004802 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005848 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004247 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008203 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004594 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003799 |
|
||
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003702 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004263 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005136 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003486 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005324 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003676 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004007 |
|
||
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003412 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003412 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006694 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007750 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003741 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.5995 %
|
||
|
||
||T1||/||T2|| : 11.5150
|
||
|
||
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 | | 0.645394 |
|
||
| 6 2 | 2 1 | 58 | | 0.272263 |
|
||
| 7 3 | 1 1 | 73 | | -0.645394 |
|
||
| 7 3 | 2 1 | 74 | | -0.272263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012498 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008053 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010151 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006296 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.006949 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006751 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004557 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004145 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004564 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005427 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.004041 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003915 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003869 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003684 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003896 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004177 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003939 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006067 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005648 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005602 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004820 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007773 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005443 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004695 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.005368 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004177 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005648 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005602 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004820 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007773 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005443 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004695 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.005368 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003939 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006067 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007554 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008362 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010151 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006754 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004145 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003649 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004564 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005427 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.004041 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003869 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003684 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003896 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006296 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012498 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008053 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006949 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006751 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004557 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003915 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003591 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003574 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004286 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008458 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004242 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008008 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006505 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004678 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004903 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005003 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004917 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006450 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003617 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003612 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003818 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004543 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004811 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006021 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005095 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005618 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006807 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004834 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008154 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004716 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003579 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004655 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005234 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003581 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003991 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003591 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003574 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004678 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004903 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003612 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008458 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003818 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004543 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.004242 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004286 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005003 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008008 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006505 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004917 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006450 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003617 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005618 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006807 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004834 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008154 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004716 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003579 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004655 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005234 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003581 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004811 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006021 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005095 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003991 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003730 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004419 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004159 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.006029 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004860 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005305 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003722 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003730 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004419 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004159 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.006029 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007554 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006754 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004860 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003649 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005305 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.003461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2626 % / 1.0522 %
|
||
|
||
||T1||/||T2|| : 8.6636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.519431 |
|
||
| 5 1 | 1 2 | 29 | | 0.779399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.024055 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025697 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
|
||
Printed all single excitations greater than 0.198681
|
||
|
||
|
||
Printed all double excitations greater than 0.022933
|
||
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= 0.574675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534147 14.534883
|
||
2 0.574680 15.637837
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.504690120113239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.5345 %
|
||
|
||
||T1||/||T2|| : 11.8264
|
||
|
||
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 | | 0.610165 |
|
||
| 6 2 | 2 1 | 58 | | 0.295312 |
|
||
| 7 3 | 1 1 | 73 | | 0.610165 |
|
||
| 7 3 | 2 1 | 74 | | 0.295312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004062 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005762 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005762 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011462 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007547 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008984 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006496 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005567 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003961 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007423 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003843 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003412 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003889 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010208 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003915 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003958 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007147 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006930 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005102 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003982 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004529 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003412 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003889 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007147 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003375 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006930 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005102 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003982 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004529 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010208 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003915 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003958 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006694 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008984 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007750 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006496 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003741 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004167 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011462 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007547 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005567 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003961 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007423 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003843 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005793 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004514 |
|
||
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003569 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005793 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004514 |
|
||
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003569 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003463 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004367 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008524 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008524 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004081 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004262 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007674 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006037 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007675 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006035 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004368 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004865 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004836 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006144 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004081 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005324 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004802 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005848 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004247 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008203 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004594 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003799 |
|
||
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003702 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004263 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005136 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003486 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008202 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004593 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005138 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003488 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005728 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003676 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004007 |
|
||
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003463 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007675 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006035 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004368 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008524 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004081 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004262 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004367 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004865 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007674 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006037 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004836 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006144 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008524 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004081 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008202 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004593 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003488 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005138 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005729 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004802 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005848 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004247 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008203 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004594 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003799 |
|
||
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003702 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004263 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005136 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003486 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005324 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003676 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004007 |
|
||
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003412 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003412 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006694 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007750 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003741 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.5995 %
|
||
|
||
||T1||/||T2|| : 11.5150
|
||
|
||
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 | | 0.645394 |
|
||
| 6 2 | 2 1 | 58 | | 0.272263 |
|
||
| 7 3 | 1 1 | 73 | | -0.645394 |
|
||
| 7 3 | 2 1 | 74 | | -0.272263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012498 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008053 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010151 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006296 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.006949 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006751 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004557 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004145 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004564 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005427 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.004041 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003915 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003869 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003684 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003896 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004177 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003939 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006067 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005648 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005602 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004820 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007773 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005443 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004695 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.005368 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004177 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005648 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005602 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004820 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007773 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005443 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004695 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.005368 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003939 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006067 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007554 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008362 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010151 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006754 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004145 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003649 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004564 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005427 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.004041 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003869 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003684 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003896 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006296 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012498 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008053 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006949 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006751 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004557 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003915 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003591 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003574 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004286 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008458 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004242 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008008 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006505 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004678 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004903 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005003 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004917 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006450 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003617 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003612 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003818 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004543 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004811 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006021 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005095 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005618 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006807 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004834 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008154 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004716 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003579 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004655 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005234 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003581 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003991 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003591 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003574 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004678 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004903 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003612 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008458 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003818 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004543 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.004242 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004286 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005003 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008008 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006505 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004917 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006450 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003617 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005618 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006807 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004834 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008154 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004716 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003579 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004655 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005234 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003581 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004811 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006021 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005095 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003991 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003730 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004419 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004159 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.006029 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004860 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005305 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003722 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003730 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004419 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004159 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.006029 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007554 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006754 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004860 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003649 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005305 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.003461
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.534147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534190 14.536054
|
||
|
||
Converged root to diff. -0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.545179889077602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1751 % / 0.5336 %
|
||
|
||
||T1||/||T2|| : 11.8365
|
||
|
||
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 | | 0.610166 |
|
||
| 6 2 | 2 1 | 58 | | 0.295296 |
|
||
| 7 3 | 1 1 | 73 | | 0.610166 |
|
||
| 7 3 | 2 1 | 74 | | 0.295296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004051 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005750 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005750 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011440 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007540 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008964 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006489 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005562 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003959 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007413 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003841 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003409 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003885 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010194 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003913 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003956 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007126 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006913 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005097 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003977 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004524 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003409 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003885 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007126 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006913 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005097 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003977 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004524 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010194 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003913 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003956 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006676 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008964 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007743 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006489 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003740 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004164 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011440 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007540 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005562 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003959 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007413 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003841 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005784 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004512 |
|
||
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003570 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005784 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004512 |
|
||
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003570 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003462 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004365 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008516 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008516 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004080 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004254 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007668 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006035 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007668 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006033 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004366 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004857 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004831 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006140 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004080 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005310 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004796 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005844 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004245 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008196 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004592 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003796 |
|
||
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003699 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004261 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005135 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003486 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008195 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004591 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005137 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003487 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005723 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003675 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004004 |
|
||
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003462 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007668 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006033 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004366 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008516 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004080 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004254 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004365 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004857 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007668 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006035 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004831 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006140 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008516 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004080 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008195 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004591 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003487 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005137 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005724 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004796 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005844 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004245 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008196 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004592 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003796 |
|
||
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003699 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004261 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005135 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003486 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005310 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003675 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004004 |
|
||
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003409 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003409 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006676 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007743 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003740 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003367
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.775286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5029324612 13.6854884337
|
||
2 0.6767052882 18.4140875953
|
||
3 0.7687730367 20.9193784724
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.576437595495918
|
||
@@ 6 2 -108.402664768465826
|
||
@@ 6 3 -108.310597019990809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5654 %
|
||
|
||
Double Excitation Contribution : 6.4346 %
|
||
|
||
||T1||/||T2|| : 3.8133
|
||
|
||
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 | | 0.919340 |
|
||
| 6 1 | 2 2 | 18 | | 0.279672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112911 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053707 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073522 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072455 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058722 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.053219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.193458
|
||
|
||
Printed all double excitations greater than 0.050733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0609 %
|
||
|
||
Double Excitation Contribution : 6.9391 %
|
||
|
||
||T1||/||T2|| : 3.6621
|
||
|
||
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 | | 0.953320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.067302 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.081720 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.068180 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.084084 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.060819 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.076184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.192936
|
||
|
||
Printed all double excitations greater than 0.052684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6230 %
|
||
|
||
Double Excitation Contribution : 5.3770 %
|
||
|
||
||T1||/||T2|| : 4.1949
|
||
|
||
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 | | 0.963176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051191 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.055989 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.072537 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.048381 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.050792 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.060237 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.048637 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194549
|
||
|
||
Printed all double excitations greater than 0.046377
|
||
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= 0.768773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502937 13.685608
|
||
2 0.676708 18.414166
|
||
3 0.768786 20.919737
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.310583842282583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5677 %
|
||
|
||
Double Excitation Contribution : 6.4323 %
|
||
|
||
||T1||/||T2|| : 3.8140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.919353 |
|
||
| 6 1 | 2 2 | 18 | | 0.279669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112889 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053701 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073503 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072446 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058713 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.053202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.193461
|
||
|
||
Printed all double excitations greater than 0.050724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0644 %
|
||
|
||
Double Excitation Contribution : 6.9356 %
|
||
|
||
||T1||/||T2|| : 3.6631
|
||
|
||
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 | | 0.953340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.067290 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.081694 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.068168 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.084057 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.060787 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.076148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.192940
|
||
|
||
Printed all double excitations greater than 0.052671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6258 %
|
||
|
||
Double Excitation Contribution : 5.3742 %
|
||
|
||
||T1||/||T2|| : 4.1961
|
||
|
||
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 | | 0.963190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051176 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.055966 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.072509 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.048371 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.050774 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.060209 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.048615 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194552
|
||
|
||
Printed all double excitations greater than 0.046365
|
||
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= 0.676708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502986 13.686934
|
||
2 0.676735 18.414901
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.402634893695890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6050 %
|
||
|
||
Double Excitation Contribution : 6.3950 %
|
||
|
||
||T1||/||T2|| : 3.8259
|
||
|
||
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 | | 0.919555 |
|
||
| 6 1 | 2 2 | 18 | | 0.279659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112445 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053562 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073174 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072273 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058559 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.052957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193499
|
||
|
||
Printed all double excitations greater than 0.050577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1183 %
|
||
|
||
Double Excitation Contribution : 6.8817 %
|
||
|
||
||T1||/||T2|| : 3.6785
|
||
|
||
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 | | 0.953633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.067093 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.081256 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.067954 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.083581 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.060416 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.075610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.192996
|
||
|
||
Printed all double excitations greater than 0.052466
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503083 13.689573
|
||
|
||
Converged root to diff. -0.000097 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.576287492071955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6694 %
|
||
|
||
Double Excitation Contribution : 6.3306 %
|
||
|
||
||T1||/||T2|| : 3.8466
|
||
|
||
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 | | 0.919898 |
|
||
| 6 1 | 2 2 | 18 | | 0.279648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.111675 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053313 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.072623 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.071961 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058289 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.052544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193566
|
||
|
||
Printed all double excitations greater than 0.050321
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.768866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4512608968 12.2794336431
|
||
2 0.6700528189 18.2330646966
|
||
3 0.7629954412 20.7621620998
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.628109159858653
|
||
@@ 6 2 -108.409317237786993
|
||
@@ 6 3 -108.316374615551126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2696 % / 1.1003 %
|
||
|
||
||T1||/||T2|| : 8.4851
|
||
|
||
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 | | 0.924355 |
|
||
| 6 1 | 2 2 | 18 | | 0.350075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.039275 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024347 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031163 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198625
|
||
|
||
|
||
Printed all double excitations greater than 0.023409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2952 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.0195
|
||
|
||
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 | | 0.968663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033454 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041869 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033981 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.041748 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.042886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4107 % / 1.3239 %
|
||
|
||
||T1||/||T2|| : 7.5267
|
||
|
||
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 | | 0.969461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028170 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.027327 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030710 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.031111 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.032293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
|
||
Printed all double excitations greater than 0.026341
|
||
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= 0.762995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451264 12.279528
|
||
2 0.670039 18.232696
|
||
3 0.762990 20.762018
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.316379916646937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2696 % / 1.1000 %
|
||
|
||
||T1||/||T2|| : 8.4863
|
||
|
||
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 | | 0.924359 |
|
||
| 6 1 | 2 2 | 18 | | 0.350069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.039266 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024344 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031159 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2952 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.0195
|
||
|
||
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 | | 0.968664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033454 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041869 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033981 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.041748 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.042886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4107 % / 1.3239 %
|
||
|
||
||T1||/||T2|| : 7.5267
|
||
|
||
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 | | 0.969463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028170 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.027327 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030711 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.031111 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.032293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
|
||
Printed all double excitations greater than 0.026341
|
||
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= 0.670039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451321 12.281070
|
||
2 0.670064 18.233371
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.409305988045105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2683 % / 1.0943 %
|
||
|
||
||T1||/||T2|| : 8.5082
|
||
|
||
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 | | 0.924427 |
|
||
| 6 1 | 2 2 | 18 | | 0.349989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.039115 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024292 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031086 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.023346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2928 % / 1.6805 %
|
||
|
||
||T1||/||T2|| : 7.0481
|
||
|
||
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 | | 0.968767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033356 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041648 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033875 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.041515 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.042596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198017
|
||
|
||
|
||
Printed all double excitations greater than 0.028095
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451464 12.284949
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451464 12.284951
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.627906389972381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2656 % / 1.0817 %
|
||
|
||
||T1||/||T2|| : 8.5570
|
||
|
||
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 | | 0.924563 |
|
||
| 6 1 | 2 2 | 18 | | 0.349846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.038772 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024182 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.030915 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.775286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5029324612 13.6854884337
|
||
2 0.6767052882 18.4140875953
|
||
3 0.7687730367 20.9193784724
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.576437595495918
|
||
@@ 7 2 -108.402664768465527
|
||
@@ 7 3 -108.310597019990752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5654 %
|
||
|
||
Double Excitation Contribution : 6.4346 %
|
||
|
||
||T1||/||T2|| : 3.8133
|
||
|
||
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 | | 0.919340 |
|
||
| 7 1 | 2 2 | 18 | | 0.279672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073522 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112911 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053707 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.053219 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058722 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.193458
|
||
|
||
Printed all double excitations greater than 0.050733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0609 %
|
||
|
||
Double Excitation Contribution : 6.9391 %
|
||
|
||
||T1||/||T2|| : 3.6621
|
||
|
||
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 | | 0.953320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.068180 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.060819 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.084084 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.067302 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.081720 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.076184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.192936
|
||
|
||
Printed all double excitations greater than 0.052684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6230 %
|
||
|
||
Double Excitation Contribution : 5.3770 %
|
||
|
||
||T1||/||T2|| : 4.1949
|
||
|
||
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 | | 0.963176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051191 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.050792 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.060237 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.048637 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.048381 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.055989 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063463 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.072537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194549
|
||
|
||
Printed all double excitations greater than 0.046377
|
||
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= 0.768773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502937 13.685608
|
||
2 0.676708 18.414166
|
||
3 0.768786 20.919737
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.310583842282526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5677 %
|
||
|
||
Double Excitation Contribution : 6.4323 %
|
||
|
||
||T1||/||T2|| : 3.8140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.919353 |
|
||
| 7 1 | 2 2 | 18 | | 0.279669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073503 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112889 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053701 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.053202 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058713 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.193461
|
||
|
||
Printed all double excitations greater than 0.050724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0644 %
|
||
|
||
Double Excitation Contribution : 6.9356 %
|
||
|
||
||T1||/||T2|| : 3.6631
|
||
|
||
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 | | 0.953340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.068168 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.060787 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.084057 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.067290 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.081694 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.076148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.192940
|
||
|
||
Printed all double excitations greater than 0.052671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6258 %
|
||
|
||
Double Excitation Contribution : 5.3742 %
|
||
|
||
||T1||/||T2|| : 4.1961
|
||
|
||
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 | | 0.963190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051176 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.050774 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.060209 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.048615 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.048371 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.055966 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063438 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.072509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194552
|
||
|
||
Printed all double excitations greater than 0.046365
|
||
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= 0.676708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502986 13.686934
|
||
2 0.676735 18.414901
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.402634893695591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6050 %
|
||
|
||
Double Excitation Contribution : 6.3950 %
|
||
|
||
||T1||/||T2|| : 3.8259
|
||
|
||
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 | | 0.919555 |
|
||
| 7 1 | 2 2 | 18 | | 0.279659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073174 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112445 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053562 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.052957 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058559 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193499
|
||
|
||
Printed all double excitations greater than 0.050577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1183 %
|
||
|
||
Double Excitation Contribution : 6.8817 %
|
||
|
||
||T1||/||T2|| : 3.6785
|
||
|
||
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 | | 0.953633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.067954 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.060416 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.083581 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.067093 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.081256 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.075610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.192996
|
||
|
||
Printed all double excitations greater than 0.052466
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503083 13.689573
|
||
|
||
Converged root to diff. -0.000097 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.576287492071941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6694 %
|
||
|
||
Double Excitation Contribution : 6.3306 %
|
||
|
||
||T1||/||T2|| : 3.8466
|
||
|
||
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 | | 0.919898 |
|
||
| 7 1 | 2 2 | 18 | | 0.279648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.072623 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.111675 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053313 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.052544 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058289 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.071961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193566
|
||
|
||
Printed all double excitations greater than 0.050321
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.768866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4512608968 12.2794336431
|
||
2 0.6700528189 18.2330646966
|
||
3 0.7629954412 20.7621620998
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.628109159858653
|
||
@@ 7 2 -108.409317237786723
|
||
@@ 7 3 -108.316374615551055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2696 % / 1.1003 %
|
||
|
||
||T1||/||T2|| : 8.4851
|
||
|
||
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 | | 0.924355 |
|
||
| 7 1 | 2 2 | 18 | | 0.350075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.039275 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023764 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031163 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198625
|
||
|
||
|
||
Printed all double excitations greater than 0.023409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2952 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.0195
|
||
|
||
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 | | 0.968663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033981 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.041748 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033454 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041869 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.042886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4107 % / 1.3239 %
|
||
|
||
||T1||/||T2|| : 7.5267
|
||
|
||
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 | | 0.969461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030710 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.031111 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028170 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.032293 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.027327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
|
||
Printed all double excitations greater than 0.026341
|
||
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= 0.762995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451264 12.279528
|
||
2 0.670039 18.232696
|
||
3 0.762990 20.762018
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.316379916646966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2696 % / 1.1000 %
|
||
|
||
||T1||/||T2|| : 8.4863
|
||
|
||
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 | | 0.924359 |
|
||
| 7 1 | 2 2 | 18 | | 0.350069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.039266 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023753 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031159 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2952 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.0195
|
||
|
||
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 | | 0.968664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033981 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.041748 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033454 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041869 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.042886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4107 % / 1.3239 %
|
||
|
||
||T1||/||T2|| : 7.5267
|
||
|
||
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 | | 0.969463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030711 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.031111 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028170 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.032293 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.027327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
|
||
Printed all double excitations greater than 0.026341
|
||
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= 0.670039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451321 12.281070
|
||
2 0.670064 18.233371
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.409305988044835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2683 % / 1.0943 %
|
||
|
||
||T1||/||T2|| : 8.5082
|
||
|
||
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 | | 0.924427 |
|
||
| 7 1 | 2 2 | 18 | | 0.349989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.039115 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023637 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031086 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.023346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2928 % / 1.6805 %
|
||
|
||
||T1||/||T2|| : 7.0481
|
||
|
||
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 | | 0.968767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033875 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.041515 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033356 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041648 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.042596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198017
|
||
|
||
|
||
Printed all double excitations greater than 0.028095
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451464 12.284949
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451464 12.284951
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.627906389972381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2656 % / 1.0817 %
|
||
|
||
||T1||/||T2|| : 8.5570
|
||
|
||
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 | | 0.924563 |
|
||
| 7 1 | 2 2 | 18 | | 0.349846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.038772 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023412 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.030915 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.986460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6068823538 16.5141089003
|
||
2 0.6145222246 16.7220003584
|
||
3 0.9795114755 26.6538630990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.472487702878169
|
||
@@ 8 2 -108.464847832136130
|
||
@@ 8 3 -108.099858581168121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1311 %
|
||
|
||
Double Excitation Contribution : 2.8689 %
|
||
|
||
||T1||/||T2|| : 5.8186
|
||
|
||
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 | | 0.650793 |
|
||
| 6 3 | 2 1 | 34 | | 0.244608 |
|
||
| 7 2 | 1 1 | 17 | | -0.650793 |
|
||
| 7 2 | 2 1 | 18 | | -0.244608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008635 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008348 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012255 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007934 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009567 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009738 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006939 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006952 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014152 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009567 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007716 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010506 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007492 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007036 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007253 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007934 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009567 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010506 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007492 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009738 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006939 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006952 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007036 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007253 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008635 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008348 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012255 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014152 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009567 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007716 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007353 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007136 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016063 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012929 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007967 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017746 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009157 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.011139 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016061 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012933 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007966 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010580 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009670 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013297 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007450 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017745 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009157 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017238 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009870 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017236 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009868 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010689 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007089 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010685 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007087 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008769 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007043 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007353 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007136 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007966 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017746 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017745 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009156 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.011139 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016061 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012933 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010580 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016063 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012929 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009670 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013297 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007967 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007450 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009157 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017236 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009868 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007089 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017238 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009870 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010685 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007087 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010689 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008769 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007043 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008634 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008350 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009196 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009567 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010460 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.018099 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010249 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009324 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.008047 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013371 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.017127 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012255 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011427 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011748 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009567 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007194 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015878 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014541 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010508 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012421 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008079 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009401 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007490 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025349 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016467 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008634 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008350 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009324 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009567 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007194 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025349 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016467 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009196 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013371 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.017127 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012255 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011427 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011748 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009567 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010460 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015878 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014541 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010508 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012421 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008079 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009401 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007490 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.018099 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010249 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.008047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.197110
|
||
|
||
Printed all double excitations greater than 0.006775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7790 %
|
||
|
||
Double Excitation Contribution : 4.2210 %
|
||
|
||
||T1||/||T2|| : 4.7635
|
||
|
||
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 | | 0.652700 |
|
||
| 6 3 | 2 1 | 34 | | 0.226107 |
|
||
| 7 2 | 1 1 | 17 | | 0.652700 |
|
||
| 7 2 | 2 1 | 18 | | 0.226107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065007 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195734
|
||
|
||
Printed all double excitations greater than 0.041090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5639 %
|
||
|
||
Double Excitation Contribution : 6.4361 %
|
||
|
||
||T1||/||T2|| : 3.8128
|
||
|
||
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 | | 0.232627 |
|
||
| 6 3 | 2 1 | 34 | | -0.636682 |
|
||
| 7 2 | 1 1 | 17 | | -0.232646 |
|
||
| 7 2 | 2 1 | 18 | | 0.636737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.062658 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.062653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.193457
|
||
|
||
Printed all double excitations greater than 0.050739
|
||
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= 0.979511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606893 16.514407
|
||
2 0.614537 16.722414
|
||
3 0.979531 26.654392
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.099839137730839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1315 %
|
||
|
||
Double Excitation Contribution : 2.8685 %
|
||
|
||
||T1||/||T2|| : 5.8190
|
||
|
||
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 | | 0.650794 |
|
||
| 6 3 | 2 1 | 34 | | 0.244609 |
|
||
| 7 2 | 1 1 | 17 | | -0.650793 |
|
||
| 7 2 | 2 1 | 18 | | -0.244609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008635 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008348 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012255 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007934 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009567 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009738 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006939 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006952 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014152 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009567 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007716 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010506 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007492 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007036 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007253 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007934 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009567 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010506 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007492 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009738 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006939 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006952 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007036 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007253 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008635 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008348 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012255 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014152 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009567 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007716 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007353 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007136 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016062 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012929 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007968 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017746 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009158 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.011134 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016061 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012933 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007968 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010575 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009669 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013296 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007449 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017745 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009157 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017238 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009870 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017235 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009868 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010689 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007089 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010685 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007087 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008768 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007043 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007353 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007136 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007968 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017746 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017745 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009157 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.011134 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016061 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012933 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010575 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016062 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012929 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009669 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013296 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007968 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007449 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009158 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017235 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009868 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007089 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017238 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009870 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010685 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007087 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010689 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008768 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007043 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008634 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008350 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009195 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009567 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010461 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.018093 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010248 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009323 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.008043 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013363 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.017122 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012256 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011426 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011747 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009567 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007194 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015871 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014539 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010508 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012418 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008077 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009401 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007490 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025343 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016466 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008634 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008350 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009323 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009567 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007194 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025343 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016466 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009195 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013363 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.017122 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012256 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011426 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011747 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009567 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010461 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015871 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014539 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010508 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012418 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008077 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009401 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007490 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.018093 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010248 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.008043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.197111
|
||
|
||
Printed all double excitations greater than 0.006775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7790 %
|
||
|
||
Double Excitation Contribution : 4.2210 %
|
||
|
||
||T1||/||T2|| : 4.7635
|
||
|
||
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 | | 0.652700 |
|
||
| 6 3 | 2 1 | 34 | | 0.226107 |
|
||
| 7 2 | 1 1 | 17 | | 0.652700 |
|
||
| 7 2 | 2 1 | 18 | | 0.226107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065007 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195734
|
||
|
||
Printed all double excitations greater than 0.041090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5683 %
|
||
|
||
Double Excitation Contribution : 6.4317 %
|
||
|
||
||T1||/||T2|| : 3.8142
|
||
|
||
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 | | 0.232631 |
|
||
| 6 3 | 2 1 | 34 | | -0.636698 |
|
||
| 7 2 | 1 1 | 17 | | -0.232650 |
|
||
| 7 2 | 2 1 | 18 | | 0.636753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.062629 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.062624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.193461
|
||
|
||
Printed all double excitations greater than 0.050722
|
||
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= 0.614537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607506 16.531080
|
||
2 0.615375 16.745212
|
||
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= 0.615375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607505 16.531052
|
||
2 0.615374 16.745171
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.463996316614725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1693 %
|
||
|
||
Double Excitation Contribution : 2.8307 %
|
||
|
||
||T1||/||T2|| : 5.8589
|
||
|
||
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 | | 0.650917 |
|
||
| 6 3 | 2 1 | 34 | | 0.244657 |
|
||
| 7 2 | 1 1 | 17 | | -0.650917 |
|
||
| 7 2 | 2 1 | 18 | | -0.244657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008593 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008335 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012136 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007898 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009555 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009706 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006928 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006950 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014069 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009555 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007714 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010447 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007476 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007014 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007244 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007898 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009555 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010447 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007476 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009706 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006928 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006950 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007014 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007244 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008593 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008335 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012136 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014069 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009555 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007714 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007343 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007133 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015976 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012914 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007949 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017577 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009104 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.010923 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015975 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012918 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007949 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010397 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009582 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013221 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007381 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017576 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009104 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017130 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009832 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017128 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009831 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010670 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007081 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010666 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007078 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008715 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007039 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007343 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007133 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007949 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017577 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017576 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009104 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.010923 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015975 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012918 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010397 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015976 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012914 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009582 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013221 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007949 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007381 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009104 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017128 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009831 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007081 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017130 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009832 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010666 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007078 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010670 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008715 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007039 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008592 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008337 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009103 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009555 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010476 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.017620 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010204 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009214 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007951 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013002 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.016699 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012137 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011307 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011662 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009555 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007219 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015485 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014407 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010449 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012239 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007976 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009373 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007474 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.024815 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016375 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008592 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008337 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009214 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009555 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007219 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.024815 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016375 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009103 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013002 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.016699 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012137 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011307 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011662 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009555 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010476 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015485 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014407 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010449 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012239 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007976 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009373 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007474 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.017620 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010204 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.197149
|
||
|
||
Printed all double excitations greater than 0.006730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8772 %
|
||
|
||
Double Excitation Contribution : 4.1228 %
|
||
|
||
||T1||/||T2|| : 4.8224
|
||
|
||
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 | | 0.653051 |
|
||
| 6 3 | 2 1 | 34 | | 0.226174 |
|
||
| 7 2 | 1 1 | 17 | | 0.653051 |
|
||
| 7 2 | 2 1 | 18 | | 0.226174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.063273 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.063273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195834
|
||
|
||
Printed all double excitations greater than 0.040609
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607515 16.531317
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.471855299777545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1693 %
|
||
|
||
Double Excitation Contribution : 2.8307 %
|
||
|
||
||T1||/||T2|| : 5.8589
|
||
|
||
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 | | 0.650917 |
|
||
| 6 3 | 2 1 | 34 | | 0.244657 |
|
||
| 7 2 | 1 1 | 17 | | -0.650917 |
|
||
| 7 2 | 2 1 | 18 | | -0.244657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008593 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008335 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012136 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007898 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009555 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009706 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006928 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006950 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014069 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009555 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007714 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010447 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007476 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007014 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007244 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007898 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009555 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010447 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007476 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009706 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006928 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006950 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007014 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007244 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008593 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008335 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012136 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014069 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009555 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007714 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007343 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007133 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015976 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012914 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007949 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017577 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009104 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.010923 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015975 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012918 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007949 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010397 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009582 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013221 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007381 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017576 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009104 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017130 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009832 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017128 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009831 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010670 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007081 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010666 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007078 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008715 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007039 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007343 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007133 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007949 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017577 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017576 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009104 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.010923 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015975 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012918 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010397 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015976 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012914 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009582 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013221 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007949 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007381 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009104 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017128 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009831 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007081 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017130 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009832 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010666 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007078 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010670 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008715 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007039 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008592 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008337 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009103 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009555 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010476 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.017620 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010204 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009214 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007951 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013002 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.016699 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012137 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011307 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011662 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009555 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007219 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015485 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014407 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010449 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012239 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007976 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009373 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007474 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.024815 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016375 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008592 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008337 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009214 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009555 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007219 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.024815 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016375 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009103 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013002 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.016699 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012137 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011307 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011662 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009555 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010476 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015485 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014407 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010449 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012239 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007976 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009373 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007474 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.017620 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010204 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.197149
|
||
|
||
Printed all double excitations greater than 0.006730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.971367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5741905281 15.6245190685
|
||
2 0.6013894568 16.3646395696
|
||
3 0.9585686398 26.0839795481
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.505179528656527
|
||
@@ 8 2 -108.477980599879714
|
||
@@ 8 3 -108.120801416948382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1520 % / 0.6081 %
|
||
|
||
||T1||/||T2|| : 11.4258
|
||
|
||
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 | | 0.645396 |
|
||
| 6 3 | 2 1 | 34 | | 0.272209 |
|
||
| 7 2 | 1 1 | 17 | | 0.645396 |
|
||
| 7 2 | 2 1 | 18 | | 0.272209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003873 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004048 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004018 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004980 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003831 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003873 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003668 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004048 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004018 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007757 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004980 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006813 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003831 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003597 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003578 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008060 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006513 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004302 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003653 |
|
||
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003853 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004339 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004709 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004911 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005084 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004960 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006489 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003645 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008549 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004575 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004961 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006104 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005141 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005678 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006859 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004859 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003604 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004674 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008215 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004741 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005248 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003589 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004017 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003597 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003578 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008549 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004575 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004339 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004709 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004911 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005084 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008060 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006513 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004960 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006489 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004302 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003645 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003653 |
|
||
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003853 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008215 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004741 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003589 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005678 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006859 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004859 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003604 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004674 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005248 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004961 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006104 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005141 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004017 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003754 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004444 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004196 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004168 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005164 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004306 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008503 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004936 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004421 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003707 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005835 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005755 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004974 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007961 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006094 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005498 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004734 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005406 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004868 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007116 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006810 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005344 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004016 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006161 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003974 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004572 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003729 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012830 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006628 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003754 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004444 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004196 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004168 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006813 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004421 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004868 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012830 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006628 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005164 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005835 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005755 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004974 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007961 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006094 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005498 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004734 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005406 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004306 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007116 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006810 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005344 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004016 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006161 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003974 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004572 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003729 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007757 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008503 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004936 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003707 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199238
|
||
|
||
|
||
Printed all double excitations greater than 0.003488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1895 % / 1.0920 %
|
||
|
||
||T1||/||T2|| : 8.7768
|
||
|
||
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 | | 0.654940 |
|
||
| 6 3 | 2 1 | 34 | | 0.249435 |
|
||
| 7 2 | 1 1 | 17 | | -0.654940 |
|
||
| 7 2 | 2 1 | 18 | | -0.249435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033440 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.033440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198714
|
||
|
||
|
||
Printed all double excitations greater than 0.022641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.9286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7421 % / 43.3293 %
|
||
|
||
||T1||/||T2|| : 1.1265
|
||
|
||
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 | | 0.495073 |
|
||
| 6 3 | 1 1 | 33 | | -0.165393 |
|
||
| 6 3 | 2 1 | 34 | | 0.350854 |
|
||
| 7 2 | 1 1 | 17 | | -0.165415 |
|
||
| 7 2 | 2 1 | 18 | | 0.350911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.169895 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.397586 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.138752 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.169896 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.397588 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.138755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.149571
|
||
|
||
|
||
Printed all double excitations greater than 0.132773
|
||
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= 0.958569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574199 15.624762
|
||
2 0.601421 16.365504
|
||
3 0.958811 26.090583
|
||
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= 0.958811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574199 15.624759
|
||
2 0.601421 16.365496
|
||
3 0.958809 26.090522
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.120560980457242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1520 % / 0.6081 %
|
||
|
||
||T1||/||T2|| : 11.4265
|
||
|
||
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 | | 0.645399 |
|
||
| 6 3 | 2 1 | 34 | | 0.272204 |
|
||
| 7 2 | 1 1 | 17 | | 0.645397 |
|
||
| 7 2 | 2 1 | 18 | | 0.272204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003873 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004048 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004018 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004980 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003832 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003873 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003667 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004048 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004018 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007755 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004980 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006813 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003831 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003597 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003578 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008060 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006513 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004302 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003653 |
|
||
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003853 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004340 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004709 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004911 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005082 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004957 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006489 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003646 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008547 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004574 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004960 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006104 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005141 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005678 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006859 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004859 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003604 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004673 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008215 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004741 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005248 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003589 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004016 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003597 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003578 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008547 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004574 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004340 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004709 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004911 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005082 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008060 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006513 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004957 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006489 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004302 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003646 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003653 |
|
||
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003853 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008215 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004741 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003589 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005678 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006859 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004859 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003604 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004673 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005248 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004960 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006104 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005141 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004016 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003754 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004444 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004196 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004168 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005164 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004306 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008501 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004936 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004421 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003706 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005834 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005753 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004974 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007959 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006094 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005497 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004734 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005406 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004868 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007115 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006810 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005343 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004014 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006159 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003973 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004572 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003729 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012828 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006627 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003754 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004444 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004196 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004168 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006813 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004421 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004868 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012828 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006627 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005164 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005834 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005753 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004974 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007959 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006094 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005497 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004734 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005406 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004306 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007115 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006810 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005343 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004014 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006159 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003973 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004572 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003729 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007755 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008501 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004936 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003706 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199238
|
||
|
||
|
||
Printed all double excitations greater than 0.003487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1893 % / 1.0912 %
|
||
|
||
||T1||/||T2|| : 8.7802
|
||
|
||
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 | | 0.654946 |
|
||
| 6 3 | 2 1 | 34 | | 0.249427 |
|
||
| 7 2 | 1 1 | 17 | | -0.654948 |
|
||
| 7 2 | 2 1 | 18 | | -0.249427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033414 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.033414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198715
|
||
|
||
|
||
Printed all double excitations greater than 0.022632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.0846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7305 % / 42.1848 %
|
||
|
||
||T1||/||T2|| : 1.1533
|
||
|
||
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 | | 0.492038 |
|
||
| 6 3 | 1 1 | 33 | | -0.168914 |
|
||
| 6 3 | 2 1 | 34 | | 0.359459 |
|
||
| 7 2 | 1 1 | 17 | | -0.168892 |
|
||
| 7 2 | 2 1 | 18 | | 0.359404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.168045 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.392012 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.136431 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.168044 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.392013 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.136429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.151109
|
||
|
||
|
||
Printed all double excitations greater than 0.131020
|
||
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= 0.601421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574657 15.637214
|
||
2 0.602255 16.388180
|
||
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= 0.602255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574657 15.637202
|
||
2 0.602254 16.388159
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.477116277590781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1491 % / 0.5997 %
|
||
|
||
||T1||/||T2|| : 11.5126
|
||
|
||
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 | | 0.645406 |
|
||
| 6 3 | 2 1 | 34 | | 0.272239 |
|
||
| 7 2 | 1 1 | 17 | | 0.645406 |
|
||
| 7 2 | 2 1 | 18 | | 0.272239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003861 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004035 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004007 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004950 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003818 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003484 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003861 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003650 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004035 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004007 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003484 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007560 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004950 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006757 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003818 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003591 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003575 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008012 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006503 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004288 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003605 |
|
||
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003814 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004251 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004679 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004904 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005001 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004917 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006452 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003619 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008459 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004542 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004815 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006014 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005089 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005621 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006807 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004834 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003582 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004656 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008155 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004716 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005236 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003582 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003992 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003591 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003575 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008459 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004542 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004251 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004679 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004904 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005001 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008012 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006503 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004917 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006452 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004288 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003619 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003605 |
|
||
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003814 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008155 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004716 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003582 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005621 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006807 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004834 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003582 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004656 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005236 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004815 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006014 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005089 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003992 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003731 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004419 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004178 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004161 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005120 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004313 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008292 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004908 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004378 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003667 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005652 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005613 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004821 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007775 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006029 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005444 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004697 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005372 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004861 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003495 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.006955 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006754 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005307 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003944 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006069 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003919 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004559 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003721 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012577 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006589 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003731 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004419 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004178 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004161 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006757 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004378 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004861 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003495 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012577 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006589 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005120 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005652 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005613 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004821 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007775 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006029 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005444 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004697 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005372 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004313 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.006955 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006754 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005307 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003944 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006069 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003919 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004559 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003721 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007560 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008292 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004908 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003667 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.003461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1858 % / 1.0645 %
|
||
|
||
||T1||/||T2|| : 8.8869
|
||
|
||
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 | | 0.655051 |
|
||
| 6 3 | 2 1 | 34 | | 0.249450 |
|
||
| 7 2 | 1 1 | 17 | | -0.655051 |
|
||
| 7 2 | 2 1 | 18 | | -0.249450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.032514 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.032514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022364
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574688 15.638064
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.504681760804800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.5993 %
|
||
|
||
||T1||/||T2|| : 11.5173
|
||
|
||
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 | | 0.645409 |
|
||
| 6 3 | 2 1 | 34 | | 0.272235 |
|
||
| 7 2 | 1 1 | 17 | | 0.645409 |
|
||
| 7 2 | 2 1 | 18 | | 0.272235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003859 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004034 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004006 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004947 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003817 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003483 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003859 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003649 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004034 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004006 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003483 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007551 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004947 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006752 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003817 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003591 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003575 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008009 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006503 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004287 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003605 |
|
||
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003812 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004248 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004676 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004903 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004998 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004916 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006450 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003618 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008456 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004542 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004810 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006013 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005089 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005618 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006805 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004833 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003581 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004655 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008152 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004716 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005236 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003582 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003991 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003591 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003575 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008456 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004542 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004248 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004676 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004903 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.004998 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008009 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006503 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004916 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006450 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004287 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003618 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003605 |
|
||
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003812 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008152 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004716 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003582 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005618 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006805 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004833 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003581 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004655 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005236 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004810 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006013 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005089 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003991 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003729 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004418 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004175 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004160 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005117 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004314 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008280 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004905 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004374 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003659 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005645 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005605 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004816 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007767 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006027 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005441 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004694 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005368 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004860 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003495 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.006948 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006751 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005306 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003939 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006063 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003914 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004558 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003721 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012566 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006586 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003729 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004418 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004175 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004160 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006752 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004374 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004860 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003495 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012566 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006586 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005117 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005645 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005605 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004816 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007767 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006027 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005441 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004694 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005368 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004314 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.006948 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006751 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005306 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003939 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006063 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003914 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004558 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003721 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007551 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008280 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004905 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003659 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.003460
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
Total MP2 energy: -109.0590953970
|
||
Total CC2 energy: -109.0613157407
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6248205 | 17.00223 | 137132.245 | 95.51 |
|
||
| ^1Ag | 2 | 0.6699314 | 18.22976 | 147032.956 | 96.11 |
|
||
| ^1Ag | 3 | 0.7181724 | 19.54247 | 157620.624 | 94.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5714440 | 15.54978 | 125417.470 | 98.99 |
|
||
| ^3Ag | 2 | 0.6445048 | 17.53787 | 141452.450 | 98.60 |
|
||
| ^3Ag | 3 | 0.7104068 | 19.33115 | 155916.271 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5862448 | 15.95253 | 128665.863 | 95.68 |
|
||
| ^1B3u | 2 | 0.6365789 | 17.32219 | 139712.924 | 95.73 |
|
||
| ^1B3u | 3 | 0.7450543 | 20.27396 | 163520.506 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4939152 | 13.44012 | 108401.860 | 99.04 |
|
||
| ^3B3u | 2 | 0.6257189 | 17.02668 | 137329.416 | 98.67 |
|
||
| ^3B3u | 3 | 0.7352353 | 20.00677 | 161365.492 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5862448 | 15.95253 | 128665.863 | 95.68 |
|
||
| ^1B2u | 2 | 0.6365789 | 17.32219 | 139712.924 | 95.73 |
|
||
| ^1B2u | 3 | 0.7450543 | 20.27396 | 163520.506 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4939152 | 13.44012 | 108401.860 | 99.04 |
|
||
| ^3B2u | 2 | 0.6257189 | 17.02668 | 137329.416 | 98.67 |
|
||
| ^3B2u | 3 | 0.7352353 | 20.00677 | 161365.492 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7761876 | 21.12114 | 170353.478 | 96.98 |
|
||
| ^1B1g | 2 | 0.7806997 | 21.24392 | 171343.771 | 97.07 |
|
||
| ^1B1g | 3 | 0.9949537 | 27.07407 | 218367.089 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7680463 | 20.89960 | 168566.672 | 99.08 |
|
||
| ^3B1g | 2 | 0.7816250 | 21.26910 | 171546.861 | 99.00 |
|
||
| ^3B1g | 3 | 0.9820249 | 26.72226 | 215529.560 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6128408 | 16.67625 | 134503.006 | 95.95 |
|
||
| ^1B1u | 2 | 0.6273018 | 17.06975 | 137676.836 | 97.72 |
|
||
| ^1B1u | 3 | 0.6463319 | 17.58758 | 141853.448 | 94.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5419510 | 14.74724 | 118944.506 | 99.47 |
|
||
| ^3B1u | 2 | 0.5819521 | 15.83572 | 127723.723 | 99.45 |
|
||
| ^3B1u | 3 | 0.5885360 | 16.01488 | 129168.721 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5067451 | 13.78923 | 111217.686 | 96.09 |
|
||
| ^1B2g | 2 | 0.6777740 | 18.44317 | 148754.207 | 95.72 |
|
||
| ^1B2g | 3 | 0.7776204 | 21.16013 | 170667.960 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4546326 | 12.37118 | 99780.319 | 99.06 |
|
||
| ^3B2g | 2 | 0.6723823 | 18.29645 | 147570.863 | 98.70 |
|
||
| ^3B2g | 3 | 0.7711731 | 20.98469 | 169252.934 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5067451 | 13.78923 | 111217.686 | 96.09 |
|
||
| ^1B3g | 2 | 0.6777740 | 18.44317 | 148754.207 | 95.72 |
|
||
| ^1B3g | 3 | 0.7776204 | 21.16013 | 170667.960 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4546326 | 12.37118 | 99780.319 | 99.06 |
|
||
| ^3B3g | 2 | 0.6723823 | 18.29645 | 147570.863 | 98.70 |
|
||
| ^3B3g | 3 | 0.7711731 | 20.98469 | 169252.934 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6153884 | 16.74557 | 135062.143 | 98.02 |
|
||
| ^1Au | 2 | 0.6273012 | 17.06973 | 137676.696 | 97.72 |
|
||
| ^1Au | 3 | 0.9913309 | 26.97548 | 217571.973 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5819531 | 15.83575 | 127723.938 | 99.45 |
|
||
| ^3Au | 2 | 0.6154250 | 16.74657 | 135070.167 | 99.28 |
|
||
| ^3Au | 3 | 0.9769149 | 26.58321 | 214408.046 | 98.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4364952532
|
||
2 ^1Ag -108.3913842920
|
||
3 ^1Ag -108.3431433269
|
||
1 ^3Ag -108.4898716961
|
||
2 ^3Ag -108.4168109505
|
||
3 ^3Ag -108.3509089318
|
||
1 ^1B3u -108.4750709268
|
||
2 ^1B3u -108.4247368119
|
||
3 ^1B3u -108.3162614886
|
||
1 ^3B3u -108.5674005186
|
||
2 ^3B3u -108.4355968761
|
||
3 ^3B3u -108.3260804542
|
||
1 ^1B2u -108.4750709268
|
||
2 ^1B2u -108.4247368119
|
||
3 ^1B2u -108.3162614886
|
||
1 ^3B2u -108.5674005186
|
||
2 ^3B2u -108.4355968761
|
||
3 ^3B2u -108.3260804542
|
||
1 ^1B1g -108.2851281749
|
||
2 ^1B1g -108.2806160678
|
||
3 ^1B1g -108.0663620643
|
||
1 ^3B1g -108.2932694632
|
||
2 ^3B1g -108.2796907234
|
||
3 ^3B1g -108.0792907978
|
||
1 ^1B1u -108.4484749451
|
||
2 ^1B1u -108.4340139115
|
||
3 ^1B1u -108.4149838669
|
||
1 ^3B1u -108.5193646913
|
||
2 ^3B1u -108.4793636345
|
||
3 ^3B1u -108.4727797393
|
||
1 ^1B2g -108.5545706744
|
||
2 ^1B2g -108.3835416961
|
||
3 ^1B2g -108.2836952923
|
||
1 ^3B2g -108.6066831523
|
||
2 ^3B2g -108.3889334088
|
||
3 ^3B2g -108.2901426236
|
||
1 ^1B3g -108.5545706744
|
||
2 ^1B3g -108.3835416961
|
||
3 ^1B3g -108.2836952923
|
||
1 ^3B3g -108.6066831523
|
||
2 ^3B3g -108.3889334088
|
||
3 ^3B3g -108.2901426236
|
||
1 ^1Au -108.4459273329
|
||
2 ^1Au -108.4340145503
|
||
3 ^1Au -108.0699848793
|
||
1 ^3Au -108.4793626532
|
||
2 ^3Au -108.4458907709
|
||
3 ^3Au -108.0844007926
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
Total RSTAR energy: -109.0613157407
|
||
Total CCSD energy: -109.0661204269
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6277157 | 17.08101 | 137767.665 | 94.87 |
|
||
| ^1Ag | 2 | 0.6690205 | 18.20497 | 146833.024 | 95.01 |
|
||
| ^1Ag | 3 | 0.7248987 | 19.72550 | 159096.880 | 94.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5706187 | 15.52733 | 125236.335 | 98.87 |
|
||
| ^3Ag | 2 | 0.6460000 | 17.57855 | 141780.611 | 98.49 |
|
||
| ^3Ag | 3 | 0.7185168 | 19.55184 | 157696.219 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5809856 | 15.80942 | 127511.594 | 93.57 |
|
||
| ^1B3u | 2 | 0.6376060 | 17.35014 | 139938.342 | 95.00 |
|
||
| ^1B3u | 3 | 0.7407298 | 20.15628 | 162571.396 | 96.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4909116 | 13.35838 | 107742.642 | 98.78 |
|
||
| ^3B3u | 2 | 0.6257774 | 17.02827 | 137342.254 | 98.54 |
|
||
| ^3B3u | 3 | 0.7301384 | 19.86808 | 160246.850 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5809856 | 15.80942 | 127511.594 | 93.57 |
|
||
| ^1B2u | 2 | 0.6376060 | 17.35014 | 139938.342 | 95.00 |
|
||
| ^1B2u | 3 | 0.7407298 | 20.15628 | 162571.396 | 96.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4909116 | 13.35838 | 107742.642 | 98.78 |
|
||
| ^3B2u | 2 | 0.6257774 | 17.02827 | 137342.254 | 98.54 |
|
||
| ^3B2u | 3 | 0.7301384 | 19.86808 | 160246.850 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7704901 | 20.96610 | 169103.039 | 96.20 |
|
||
| ^1B1g | 2 | 0.7746294 | 21.07874 | 170011.505 | 96.24 |
|
||
| ^1B1g | 3 | 0.9828739 | 26.74536 | 215715.881 | 87.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7621879 | 20.74019 | 167280.902 | 98.89 |
|
||
| ^3B1g | 2 | 0.7755488 | 21.10376 | 170213.292 | 98.80 |
|
||
| ^3B1g | 3 | 0.9776998 | 26.60457 | 214580.309 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6130799 | 16.68275 | 134555.489 | 95.18 |
|
||
| ^1B1u | 2 | 0.6193239 | 16.85266 | 135925.886 | 96.55 |
|
||
| ^1B1u | 3 | 0.6495719 | 17.67575 | 142564.549 | 93.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5346071 | 14.54740 | 117332.701 | 99.38 |
|
||
| ^3B1u | 2 | 0.5761176 | 15.67696 | 126443.188 | 99.35 |
|
||
| ^3B1u | 3 | 0.5869625 | 15.97206 | 128823.383 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5046723 | 13.73283 | 110762.761 | 94.85 |
|
||
| ^1B2g | 2 | 0.6776233 | 18.43907 | 148721.132 | 94.62 |
|
||
| ^1B2g | 3 | 0.7752862 | 21.09661 | 170155.652 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4528136 | 12.32168 | 99381.097 | 98.89 |
|
||
| ^3B2g | 2 | 0.6705867 | 18.24759 | 147176.764 | 98.46 |
|
||
| ^3B2g | 3 | 0.7688661 | 20.92191 | 168746.593 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5046723 | 13.73283 | 110762.761 | 94.85 |
|
||
| ^1B3g | 2 | 0.6776233 | 18.43907 | 148721.132 | 94.62 |
|
||
| ^1B3g | 3 | 0.7752862 | 21.09661 | 170155.652 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4528136 | 12.32168 | 99381.097 | 98.89 |
|
||
| ^3B3g | 2 | 0.6705867 | 18.24759 | 147176.764 | 98.46 |
|
||
| ^3B3g | 3 | 0.7688661 | 20.92191 | 168746.593 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6104023 | 16.60989 | 133967.825 | 97.50 |
|
||
| ^1Au | 2 | 0.6193239 | 16.85266 | 135925.886 | 96.55 |
|
||
| ^1Au | 3 | 0.9864604 | 26.84295 | 216503.029 | 95.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5761178 | 15.67696 | 126443.250 | 99.35 |
|
||
| ^3Au | 2 | 0.6063375 | 16.49928 | 133075.697 | 98.97 |
|
||
| ^3Au | 3 | 0.9713667 | 26.43223 | 213190.349 | 98.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4384047540
|
||
2 ^1Ag -108.3970999362
|
||
3 ^1Ag -108.3412216960
|
||
1 ^3Ag -108.4955016919
|
||
2 ^3Ag -108.4201204237
|
||
3 ^3Ag -108.3476035799
|
||
1 ^1B3u -108.4851348507
|
||
2 ^1B3u -108.4285144180
|
||
3 ^1B3u -108.3253906397
|
||
1 ^3B3u -108.5752088241
|
||
2 ^3B3u -108.4403430654
|
||
3 ^3B3u -108.3359820498
|
||
1 ^1B2u -108.4851348507
|
||
2 ^1B2u -108.4285144180
|
||
3 ^1B2u -108.3253906397
|
||
1 ^3B2u -108.5752088241
|
||
2 ^3B2u -108.4403430654
|
||
3 ^3B2u -108.3359820498
|
||
1 ^1B1g -108.2956302827
|
||
2 ^1B1g -108.2914910062
|
||
3 ^1B1g -108.0832465458
|
||
1 ^3B1g -108.3039325503
|
||
2 ^3B1g -108.2905715980
|
||
3 ^3B1g -108.0884205899
|
||
1 ^1B1u -108.4530405038
|
||
2 ^1B1u -108.4467965170
|
||
3 ^1B1u -108.4165485390
|
||
1 ^3B1u -108.5315132996
|
||
2 ^3B1u -108.4900028677
|
||
3 ^3B1u -108.4791579015
|
||
1 ^1B2g -108.5614481519
|
||
2 ^1B2g -108.3884970818
|
||
3 ^1B2g -108.2908342257
|
||
1 ^3B2g -108.6133068274
|
||
2 ^3B2g -108.3955337420
|
||
3 ^3B2g -108.2972543676
|
||
1 ^1B3g -108.5614481519
|
||
2 ^1B3g -108.3884970818
|
||
3 ^1B3g -108.2908342257
|
||
1 ^3B3g -108.6133068274
|
||
2 ^3B3g -108.3955337420
|
||
3 ^3B3g -108.2972543676
|
||
1 ^1Au -108.4557180987
|
||
2 ^1Au -108.4467965170
|
||
3 ^1Au -108.0796600345
|
||
1 ^3Au -108.4900025848
|
||
2 ^3Au -108.4597829340
|
||
3 ^3Au -108.0947537140
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
Total RSTAR energy: -109.0661204269
|
||
Total CC3 energy: -109.0793700567
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6243655 | 16.98985 | 137032.394 | 93.40 |
|
||
| ^1Ag | 2 | 0.6671440 | 18.15391 | 146421.180 | 93.78 |
|
||
| ^1Ag | 3 | 0.7219109 | 19.64419 | 158441.124 | 92.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5684185 | 15.46745 | 124753.431 | 98.59 |
|
||
| ^3Ag | 2 | 0.6445456 | 17.53898 | 141461.400 | 98.05 |
|
||
| ^3Ag | 3 | 0.7157885 | 19.47759 | 157097.408 | 97.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5791432 | 15.75929 | 127107.239 | 91.75 |
|
||
| ^1B3u | 2 | 0.6351793 | 17.28411 | 139405.737 | 93.64 |
|
||
| ^1B3u | 3 | 0.7345559 | 19.98828 | 161216.380 | 95.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4907327 | 13.35352 | 107703.385 | 98.50 |
|
||
| ^3B3u | 2 | 0.6240407 | 16.98101 | 136961.109 | 98.14 |
|
||
| ^3B3u | 3 | 0.7247848 | 19.72240 | 159071.868 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5791432 | 15.75929 | 127107.239 | 91.75 |
|
||
| ^1B2u | 2 | 0.6351793 | 17.28411 | 139405.737 | 93.64 |
|
||
| ^1B2u | 3 | 0.7345559 | 19.98828 | 161216.380 | 95.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4907327 | 13.35352 | 107703.385 | 98.50 |
|
||
| ^3B2u | 2 | 0.6240407 | 16.98101 | 136961.109 | 98.14 |
|
||
| ^3B2u | 3 | 0.7247848 | 19.72240 | 159071.868 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7650166 | 20.81716 | 167901.740 | 95.24 |
|
||
| ^1B1g | 2 | 0.7690486 | 20.92688 | 168786.649 | 95.22 |
|
||
| ^1B1g | 3 | 0.9473826 | 25.77959 | 207926.436 | 26.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7571760 | 20.60381 | 166180.918 | 98.57 |
|
||
| ^3B1g | 2 | 0.7701353 | 20.95645 | 169025.155 | 98.45 |
|
||
| ^3B1g | 3 | 0.9758070 | 26.55306 | 214164.881 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6102817 | 16.60661 | 133941.350 | 94.09 |
|
||
| ^1B1u | 2 | 0.6153735 | 16.74516 | 135058.872 | 95.88 |
|
||
| ^1B1u | 3 | 0.6469339 | 17.60397 | 141985.586 | 92.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5341902 | 14.53605 | 117241.189 | 99.29 |
|
||
| ^3B1u | 2 | 0.5746799 | 15.63784 | 126127.666 | 99.25 |
|
||
| ^3B1u | 3 | 0.5847691 | 15.91238 | 128341.973 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5030826 | 13.68957 | 110413.859 | 93.67 |
|
||
| ^1B2g | 2 | 0.6767352 | 18.41490 | 148526.199 | 93.12 |
|
||
| ^1B2g | 3 | 0.7687862 | 20.91974 | 168729.069 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4514637 | 12.28495 | 99084.821 | 98.65 |
|
||
| ^3B2g | 2 | 0.6700641 | 18.23337 | 147062.063 | 98.03 |
|
||
| ^3B2g | 3 | 0.7629901 | 20.76202 | 167456.978 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5030826 | 13.68957 | 110413.859 | 93.67 |
|
||
| ^1B3g | 2 | 0.6767352 | 18.41490 | 148526.199 | 93.12 |
|
||
| ^1B3g | 3 | 0.7687862 | 20.91974 | 168729.069 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4514637 | 12.28495 | 99084.821 | 98.65 |
|
||
| ^3B3g | 2 | 0.6700641 | 18.23337 | 147062.063 | 98.03 |
|
||
| ^3B3g | 3 | 0.7629901 | 20.76202 | 167456.978 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6075148 | 16.53132 | 133334.076 | 97.17 |
|
||
| ^1Au | 2 | 0.6153737 | 16.74517 | 135058.924 | 95.88 |
|
||
| ^1Au | 3 | 0.9795309 | 26.65439 | 214982.185 | 93.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5746883 | 15.63806 | 126129.501 | 99.25 |
|
||
| ^3Au | 2 | 0.6022538 | 16.38816 | 132179.425 | 98.75 |
|
||
| ^3Au | 3 | 0.9588091 | 26.09052 | 210434.267 | 57.08 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4550045243
|
||
2 ^1Ag -108.4122260643
|
||
3 ^1Ag -108.3574591703
|
||
1 ^3Ag -108.5109515950
|
||
2 ^3Ag -108.4348244860
|
||
3 ^3Ag -108.3635815908
|
||
1 ^1B3u -108.5002268595
|
||
2 ^1B3u -108.4441907766
|
||
3 ^1B3u -108.3448141763
|
||
1 ^3B3u -108.5886373225
|
||
2 ^3B3u -108.4553293196
|
||
3 ^3B3u -108.3545852918
|
||
1 ^1B2u -108.5002268595
|
||
2 ^1B2u -108.4441907766
|
||
3 ^1B2u -108.3448141763
|
||
1 ^3B2u -108.5886373225
|
||
2 ^3B2u -108.4553293196
|
||
3 ^3B2u -108.3545852918
|
||
1 ^1B1g -108.3143534337
|
||
2 ^1B1g -108.3103214913
|
||
3 ^1B1g -108.1319874993
|
||
1 ^3B1g -108.3221940728
|
||
2 ^3B1g -108.3092347769
|
||
3 ^3B1g -108.1035630514
|
||
1 ^1B1u -108.4690883581
|
||
2 ^1B1u -108.4639965523
|
||
3 ^1B1u -108.4324361220
|
||
1 ^3B1u -108.5451798891
|
||
2 ^3B1u -108.5046901201
|
||
3 ^3B1u -108.4946009953
|
||
1 ^1B2g -108.5762874921
|
||
2 ^1B2g -108.4026348937
|
||
3 ^1B2g -108.3105838423
|
||
1 ^3B2g -108.6279063900
|
||
2 ^3B2g -108.4093059880
|
||
3 ^3B2g -108.3163799166
|
||
1 ^1B3g -108.5762874921
|
||
2 ^1B3g -108.4026348937
|
||
3 ^1B3g -108.3105838423
|
||
1 ^3B3g -108.6279063900
|
||
2 ^3B3g -108.4093059880
|
||
3 ^3B3g -108.3163799166
|
||
1 ^1Au -108.4718552998
|
||
2 ^1Au -108.4639963166
|
||
3 ^1Au -108.0998391377
|
||
1 ^3Au -108.5046817608
|
||
2 ^3Au -108.4771162776
|
||
3 ^3Au -108.1205609805
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 48046.220 12063.343
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:51:38 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 13 hours 20 minutes 51 seconds
|
||
Total wall time used in DALTON: 3 hours 21 minutes 5 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:51:38 2020
|
||
Host name : nazare095.cluster
|