18810 lines
878 KiB
Plaintext
18810 lines
878 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) : Sat Jan 25 09:21:20 2020
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Host name : nazare021.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
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.10000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
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
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 9.489449 0.000000 1.000000 0.000000
|
||
IC 9.489449 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 53256.94 MHz ( 1.776460 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 22.272727272727 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.17 seconds
|
||
Total CPU time used in HERMIT: 2.35 seconds
|
||
Total wall time used in HERMIT: 0.60 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
|
||
-15.693184 -1.339667 -0.490421
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.636431
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.636431
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.688804 -0.821373 -0.244149
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.380969
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.380969
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:21:21 2020
|
||
Host name : nazare021.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 0.18 seconds
|
||
@ 1 -108.674377592 2.82D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011346
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.954399125 5.45D-01 -2.80D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000745
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.966099645 1.07D-01 -1.17D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005861
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.967026511 2.34D-02 -9.27D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005219
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.967079658 3.78D-03 -5.31D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005421
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.967081343 3.95D-04 -1.69D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005404
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.967081357 3.17D-05 -1.42D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005407
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.967081357 4.64D-06 -9.09D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005407
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.967081357 7.42D-07 -2.64D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.967081357205 7.42D-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 -15.70581638 -1.42327171 -0.62761804 0.27892558 0.39633585
|
||
0.76521578 1.09904157 1.25205518 1.66795189 2.50626363
|
||
2.77660081 2.96694954 3.04680635 3.39012992 4.55106327
|
||
6.61245640 6.90031452 6.98483428 7.43896506 8.23198994
|
||
8.77336564 8.96963301 9.00612103
|
||
|
||
2 B3u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678
|
||
2.63215486 3.15267991 3.56060456 6.66196142 7.21513195
|
||
8.68755704 8.71676699 9.09672340 10.26115187 11.07491931
|
||
25.92499770
|
||
|
||
3 B2u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678
|
||
2.63215486 3.15267991 3.56060456 6.66196142 7.21513195
|
||
8.68755704 8.71676699 9.09672340 10.26115187 11.07491931
|
||
25.92499770
|
||
|
||
4 B1g 0.76521578 2.50626363 2.96694954 6.90031452 6.98483428
|
||
8.77336564 8.96963301 10.48278366
|
||
|
||
5 B1u -15.70335089 -0.80010555 0.28241652 0.56616671 0.80944340
|
||
1.11799889 1.23737683 1.54255281 2.65128461 3.10735932
|
||
3.21570828 3.38850629 3.60672926 4.64350878 5.84651616
|
||
6.81143638 7.28966806 8.51499398 8.72414800 9.05361827
|
||
9.21049646 10.02539014
|
||
|
||
6 B2g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686
|
||
2.99254532 3.38982489 4.78257492 7.79038026 8.00307506
|
||
8.76453075 8.88758471 9.74448719 11.90915125 17.32499963
|
||
26.49858672
|
||
|
||
7 B3g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686
|
||
2.99254532 3.38982489 4.78257492 7.79038026 8.00307506
|
||
8.76453075 8.88758471 9.74448719 11.90915125 17.32499963
|
||
26.49858672
|
||
|
||
8 Au 1.11799889 3.10735932 3.60672926 7.28966806 8.72414800
|
||
9.21049646 10.02539014 11.65824360
|
||
|
||
E(LUMO) : 0.12215024 au (symmetry 7)
|
||
- E(HOMO) : -0.58696721 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.70911746 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.528 0.253
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.967081357205
|
||
@ Nuclear repulsion: 22.272727272727
|
||
@ Electronic energy: -131.239808629933
|
||
|
||
@ Final gradient norm: 0.000000742082
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:21:21 2020
|
||
Host name : nazare021.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 25Jan20 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 0.7090 -0.0100 0.0022 0.0878 -0.0030 -0.0000 0.1761
|
||
2 N :s 0.0081 0.6427 0.2366 0.0857 0.0081 -0.0000 1.0754
|
||
3 N :s 0.0007 0.0089 -0.0267 -0.8014 0.2160 -0.0000 -1.9249
|
||
4 N :s -0.0053 -0.0731 0.0500 -0.1953 0.1343 0.0000 1.2287
|
||
5 N :s -0.0033 -0.1159 0.1970 3.1781 -0.3044 -0.0000 3.4981
|
||
6 N :pz -0.0092 -0.3133 0.6959 -0.1484 -0.1768 -0.0000 -0.0564
|
||
7 N :pz 0.0050 0.0030 -0.0062 0.1594 0.6295 0.0000 -0.4034
|
||
8 N :pz 0.0046 0.0796 -0.0713 -0.7214 -2.9919 -0.0000 2.1537
|
||
9 N :pz 0.0022 0.0636 -0.0646 0.1106 1.8164 0.0000 -1.1237
|
||
10 N :dxx -0.0006 -0.0002 0.0016 -0.0307 0.0047 0.0786 -0.0739
|
||
11 N :dyy -0.0006 -0.0002 0.0016 -0.0307 0.0047 -0.0786 -0.0739
|
||
12 N :dzz -0.0009 0.0041 -0.0021 -0.0240 -0.0031 -0.0000 -0.0074
|
||
13 N :dxx 0.0006 -0.0069 0.0024 -0.0447 -0.0124 -0.3471 -0.0698
|
||
14 N :dyy 0.0006 -0.0069 0.0024 -0.0447 -0.0124 0.3471 -0.0698
|
||
15 N :dzz 0.0030 0.0161 -0.0207 -0.0992 0.0961 0.0000 -0.3883
|
||
16 N :dxx 0.0002 -0.0004 -0.0107 -0.5879 0.1635 0.3324 -1.3061
|
||
17 N :dyy 0.0002 -0.0004 -0.0107 -0.5879 0.1635 -0.3324 -1.3061
|
||
18 N :dzz 0.0004 0.0099 -0.0189 -0.5914 0.0002 0.0000 -0.6451
|
||
19 N :fxxz -0.0002 -0.0003 0.0001 0.0061 0.0176 -0.0020 -0.0066
|
||
20 N :fyyz -0.0002 -0.0003 0.0001 0.0061 0.0176 0.0020 -0.0066
|
||
21 N :fzzz -0.0002 -0.0019 0.0013 0.0056 0.0155 0.0000 -0.0041
|
||
22 N :fxxz -0.0001 -0.0019 0.0007 0.0746 0.3081 0.0013 -0.1886
|
||
23 N :fyyz -0.0001 -0.0019 0.0007 0.0746 0.3081 -0.0013 -0.1886
|
||
24 N :fzzz -0.0003 -0.0053 0.0030 0.0771 0.3416 -0.0000 -0.2713
|
||
25 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 0.0330 -0.0252
|
||
26 N :g500 -0.0002 0.0008 -0.0003 -0.0193 0.0054 0.0000 -0.0504
|
||
27 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 0.0335 -0.0337
|
||
28 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 -0.0330 -0.0252
|
||
29 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 -0.0335 -0.0337
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1431 -0.0719 0.0000 0.2154 -0.0000 -0.3388
|
||
2 N :s 0.8446 -0.3310 0.0000 0.5358 -0.0000 -0.7720
|
||
3 N :s -0.8823 0.4316 -0.0000 -4.1240 0.0000 3.4995
|
||
4 N :s 1.8417 -3.0238 0.0000 5.3082 0.0000 -6.3366
|
||
5 N :s 1.3238 0.5900 0.0000 2.5832 -0.0000 -1.7721
|
||
6 N :pz 0.5076 0.3813 0.0000 -0.0145 -0.0000 0.2846
|
||
7 N :pz 1.0721 2.6829 -0.0000 -0.4990 0.0000 -0.5912
|
||
8 N :pz -5.1918 -10.6068 0.0000 3.3234 0.0000 3.2589
|
||
9 N :pz 1.3069 -0.0549 0.0000 -1.0003 0.0000 -0.7404
|
||
10 N :dxx -0.0229 -0.0157 -0.0991 -0.1247 0.1645 0.1096
|
||
11 N :dyy -0.0229 -0.0157 0.0991 -0.1247 -0.1645 0.1096
|
||
12 N :dzz -0.0839 0.1409 -0.0000 0.0183 -0.0000 0.1988
|
||
13 N :dxx -0.1365 0.2387 0.6477 0.0240 -1.1378 0.4665
|
||
14 N :dyy -0.1365 0.2387 -0.6477 0.0240 1.1378 0.4665
|
||
15 N :dzz 0.1789 -0.6979 -0.0000 -1.4063 0.0000 -0.4007
|
||
16 N :dxx -0.3158 -0.3097 -0.1869 -1.3418 0.2233 0.7613
|
||
17 N :dyy -0.3158 -0.3097 0.1869 -1.3418 -0.2233 0.7613
|
||
18 N :dzz -1.2390 1.4517 -0.0000 -0.3337 -0.0000 1.5402
|
||
19 N :fxxz 0.0310 0.0578 0.0255 -0.0160 0.0207 -0.0321
|
||
20 N :fyyz 0.0310 0.0578 -0.0255 -0.0160 -0.0207 -0.0321
|
||
21 N :fzzz 0.0198 0.0913 -0.0000 0.0161 -0.0000 -0.0059
|
||
22 N :fxxz 0.5069 1.2645 -0.2682 -0.3332 -0.1773 -0.3983
|
||
23 N :fyyz 0.5069 1.2645 0.2682 -0.3332 0.1773 -0.3983
|
||
24 N :fzzz 0.6241 1.1774 -0.0000 -0.5947 -0.0000 -0.6115
|
||
25 N :g500 -0.0053 -0.0127 -0.0472 -0.0536 0.0791 0.0278
|
||
26 N :g500 -0.0106 -0.0255 -0.0000 -0.1073 0.0000 0.0556
|
||
27 N :g500 -0.0257 0.0494 -0.0529 -0.0495 0.0697 0.0967
|
||
28 N :g500 -0.0053 -0.0127 0.0472 -0.0536 -0.0791 0.0278
|
||
29 N :g500 -0.0257 0.0494 0.0529 -0.0495 -0.0697 0.0967
|
||
30 N :g500 -0.0343 0.0714 -0.0000 0.0481 -0.0000 0.0881
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127
|
||
2 N :px -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636
|
||
3 N :px -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145
|
||
4 N :px -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051
|
||
5 N :dxz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158
|
||
6 N :dxz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044
|
||
7 N :dxz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465
|
||
8 N :fxxx 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760
|
||
9 N :fxyy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760
|
||
10 N :fxzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816
|
||
11 N :fxxx -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440
|
||
12 N :fxyy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440
|
||
13 N :fxzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334
|
||
14 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084
|
||
15 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084
|
||
16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.1361 0.0000 -1.0535 -3.9311
|
||
2 N :px 0.3712 -0.0000 0.3172 0.4714
|
||
3 N :px -0.7428 0.0000 0.7551 5.2748
|
||
4 N :px -0.0514 -0.0000 0.2360 0.7787
|
||
5 N :dxz 0.1558 0.0000 -0.8333 0.5624
|
||
6 N :dxz -1.1923 -0.0000 3.4631 -2.1058
|
||
7 N :dxz 0.5729 0.0000 -0.3919 0.1830
|
||
8 N :fxxx -0.0075 0.0059 -0.0370 0.1613
|
||
9 N :fxyy -0.0075 -0.0176 -0.0370 0.1613
|
||
10 N :fxzz 0.0667 0.0000 0.2295 0.0149
|
||
11 N :fxxx 0.2618 -0.0187 -0.0351 -0.5350
|
||
12 N :fxyy 0.2618 0.0560 -0.0351 -0.5350
|
||
13 N :fxzz -0.4521 -0.0000 -0.1049 -0.4703
|
||
14 N :g500 0.0664 -0.1333 -0.2356 0.2065
|
||
15 N :g500 0.0664 0.4000 -0.2356 0.2065
|
||
16 N :g500 0.0558 0.0000 -0.4803 0.2183
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127
|
||
2 N :py -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636
|
||
3 N :py -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145
|
||
4 N :py -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051
|
||
5 N :dyz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158
|
||
6 N :dyz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044
|
||
7 N :dyz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465
|
||
8 N :fxxy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760
|
||
9 N :fyyy 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760
|
||
10 N :fyzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816
|
||
11 N :fxxy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440
|
||
12 N :fyyy -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440
|
||
13 N :fyzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334
|
||
14 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084
|
||
15 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084
|
||
16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.1361 -0.0000 -1.0535 -3.9311
|
||
2 N :py 0.3712 -0.0000 0.3172 0.4714
|
||
3 N :py -0.7428 0.0000 0.7551 5.2748
|
||
4 N :py -0.0514 -0.0000 0.2360 0.7787
|
||
5 N :dyz 0.1558 0.0000 -0.8333 0.5624
|
||
6 N :dyz -1.1923 -0.0000 3.4631 -2.1058
|
||
7 N :dyz 0.5729 0.0000 -0.3919 0.1830
|
||
8 N :fxxy -0.0075 -0.0176 -0.0370 0.1613
|
||
9 N :fyyy -0.0075 0.0059 -0.0370 0.1613
|
||
10 N :fyzz 0.0667 0.0000 0.2295 0.0149
|
||
11 N :fxxy 0.2618 0.0560 -0.0351 -0.5350
|
||
12 N :fyyy 0.2618 -0.0187 -0.0351 -0.5350
|
||
13 N :fyzz -0.4521 -0.0000 -0.1049 -0.4703
|
||
14 N :g500 0.0664 0.4000 -0.2356 0.2065
|
||
15 N :g500 0.0664 -0.1333 -0.2356 0.2065
|
||
16 N :g500 0.0558 0.0000 -0.4803 0.2183
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1572 -0.1982 -0.3290 0.0457 0.0000 2.2773 1.1290
|
||
2 N :dxy -0.6942 1.2953 2.2756 -0.3763 -0.0000 -8.6769 -4.0840
|
||
3 N :dxy 0.6648 -0.3738 -0.4465 0.0743 0.0000 0.6514 0.3005
|
||
4 N :fxyz -0.0040 0.0509 -0.0413 -0.2157 -0.0000 -0.3805 0.7169
|
||
5 N :fxyz 0.0025 -0.5363 0.3546 0.1476 0.0000 0.1141 -0.3298
|
||
6 N :g500 0.0661 -0.0945 -0.1582 -0.0369 0.2010 0.8982 0.3807
|
||
7 N :g500 0.0661 -0.0945 -0.1582 -0.0369 -0.2010 0.8982 0.3807
|
||
8 N :g500 0.0671 -0.1058 -0.1394 0.4154 0.0000 0.8249 0.5408
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.1752
|
||
2 N :dxy 13.4288
|
||
3 N :dxy -0.6929
|
||
4 N :fxyz -0.0524
|
||
5 N :fxyz 0.0575
|
||
6 N :g500 -1.4990
|
||
7 N :g500 -1.4990
|
||
8 N :g500 -1.4788
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7089 -0.0025 0.0261 -0.1020 0.0027 -0.0000 -0.1423
|
||
2 N :s 0.0066 0.6440 -0.1450 -0.3428 -0.4394 -0.0000 -0.6751
|
||
3 N :s 0.0012 0.0063 0.0526 1.2368 -0.6636 0.0000 0.8363
|
||
4 N :s -0.0034 0.0323 -2.8370 2.3389 3.0782 -0.0000 8.1112
|
||
5 N :s -0.0044 0.0162 -6.2529 -20.5633 12.7516 -0.0000 -2.9563
|
||
6 N :pz -0.0084 0.3103 -0.0224 0.2195 0.5680 0.0000 -0.8148
|
||
7 N :pz 0.0052 0.0007 -0.4778 0.2083 0.5831 -0.0000 1.4714
|
||
8 N :pz 0.0016 -0.0549 4.0481 -0.5351 -5.4054 0.0000 -11.4542
|
||
9 N :pz 0.0023 -0.0235 3.7497 5.7311 -4.8051 0.0000 -0.7286
|
||
10 N :dxx -0.0005 0.0021 -0.0054 0.0370 -0.0181 0.0799 0.0399
|
||
11 N :dyy -0.0005 0.0021 -0.0054 0.0370 -0.0181 -0.0799 0.0399
|
||
12 N :dzz -0.0008 0.0014 -0.0221 0.0349 0.0233 -0.0000 0.0737
|
||
13 N :dxx 0.0007 -0.0002 -0.0035 0.0769 -0.0469 -0.3626 0.0661
|
||
14 N :dyy 0.0007 -0.0002 -0.0035 0.0769 -0.0469 0.3626 0.0661
|
||
15 N :dzz 0.0026 -0.0065 0.0019 0.1141 -0.0241 0.0000 0.1030
|
||
16 N :dxx 0.0005 0.0061 -0.0171 1.3646 -0.6230 0.5480 1.0729
|
||
17 N :dyy 0.0005 0.0061 -0.0171 1.3646 -0.6230 -0.5480 1.0729
|
||
18 N :dzz 0.0007 0.0048 -1.0625 1.1674 1.1260 -0.0000 3.4565
|
||
19 N :fxxz -0.0002 0.0004 -0.0084 0.0049 0.0103 0.0038 0.0300
|
||
20 N :fyyz -0.0002 0.0004 -0.0084 0.0049 0.0103 -0.0038 0.0300
|
||
22 N :fxxz 0.0001 0.0037 -0.2375 0.0673 0.3069 -0.0210 0.6946
|
||
23 N :fyyz 0.0001 0.0037 -0.2375 0.0673 0.3069 0.0210 0.6946
|
||
24 N :fzzz 0.0001 0.0031 -0.1143 0.0845 0.1206 -0.0000 0.4029
|
||
25 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 0.0320 0.0073
|
||
26 N :g500 -0.0002 0.0007 0.0025 0.0264 -0.0175 -0.0000 0.0146
|
||
27 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 0.0359 0.0334
|
||
28 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 -0.0320 0.0073
|
||
29 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 -0.0359 0.0334
|
||
30 N :g500 -0.0003 0.0006 -0.0212 0.0108 0.0247 -0.0000 0.0609
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1903 -0.0800 0.0000 0.3866 -0.0900
|
||
2 N :s 1.2600 -0.3001 0.0000 0.8472 -0.2863
|
||
3 N :s -2.9342 -1.1195 0.0000 -6.9539 0.7286
|
||
4 N :s 5.9644 18.6085 -0.0000 10.6014 -4.2084
|
||
5 N :s 21.7944 7.8355 -0.0000 15.7047 2.4495
|
||
6 N :pz -0.4000 0.8242 -0.0000 0.0246 -0.0573
|
||
7 N :pz 0.4838 4.4661 -0.0000 -0.8034 -2.5197
|
||
8 N :pz -6.7526 -31.1173 0.0000 0.3527 10.0180
|
||
9 N :pz -6.0181 -3.7989 0.0000 -3.4622 -0.5919
|
||
10 N :dxx -0.0727 0.0077 -0.1363 -0.1739 0.0163
|
||
11 N :dyy -0.0727 0.0077 0.1363 -0.1739 0.0163
|
||
12 N :dzz -0.0322 0.1010 -0.0000 -0.1629 0.0625
|
||
13 N :dxx -0.1929 -0.0741 1.0500 -0.4888 0.1722
|
||
14 N :dyy -0.1929 -0.0741 -1.0500 -0.4888 0.1722
|
||
15 N :dzz -0.2343 0.0290 0.0000 -0.6267 -0.1585
|
||
16 N :dxx -2.2996 0.0900 -0.4723 -2.7674 -0.5317
|
||
17 N :dyy -2.2996 0.0900 0.4723 -2.7674 -0.5317
|
||
18 N :dzz 0.2632 5.1805 0.0000 -1.6629 -0.9415
|
||
19 N :fxxz 0.0072 0.0873 -0.0180 -0.0164 -0.0725
|
||
20 N :fyyz 0.0072 0.0873 0.0180 -0.0164 -0.0725
|
||
22 N :fxxz 0.3000 2.0420 0.2158 -0.2384 -0.5035
|
||
23 N :fyyz 0.3000 2.0420 -0.2158 -0.2384 -0.5035
|
||
24 N :fzzz 0.0690 1.2364 -0.0000 -0.3636 -1.0980
|
||
25 N :g500 -0.0311 -0.0142 -0.0624 -0.0657 0.0001
|
||
26 N :g500 -0.0622 -0.0285 0.0000 -0.1314 0.0003
|
||
27 N :g500 -0.0334 0.0300 -0.0798 -0.1075 0.0298
|
||
28 N :g500 -0.0311 -0.0142 0.0624 -0.0657 0.0001
|
||
29 N :g500 -0.0334 0.0300 0.0798 -0.1075 0.0298
|
||
30 N :g500 0.0116 0.1326 0.0000 -0.0542 0.0197
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016
|
||
2 N :px 0.1207 -0.9001 0.6512 3.4337 -0.0000 -0.7017 -3.1942
|
||
3 N :px -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859
|
||
4 N :px 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861
|
||
5 N :dxz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628
|
||
6 N :dxz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664
|
||
7 N :dxz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660
|
||
8 N :fxxx 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885
|
||
9 N :fxyy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885
|
||
10 N :fxzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099
|
||
11 N :fxxx 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404
|
||
12 N :fxyy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404
|
||
13 N :fxzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164
|
||
14 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280
|
||
15 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280
|
||
16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.0048 1.7364 0.0000
|
||
2 N :px 0.0597 -0.2976 0.0000
|
||
3 N :px -2.1221 -0.4876 -0.0000
|
||
4 N :px -0.5273 0.2022 0.0000
|
||
5 N :dxz 0.2122 -0.6646 0.0000
|
||
6 N :dxz 0.2660 2.2910 -0.0000
|
||
7 N :dxz 1.8691 -1.5938 0.0000
|
||
8 N :fxxx -0.0135 -0.0075 0.0158
|
||
9 N :fxyy -0.0135 -0.0075 -0.0473
|
||
10 N :fxzz 0.0463 -0.1301 0.0000
|
||
11 N :fxxx 0.1288 0.0740 0.0204
|
||
12 N :fxyy 0.1288 0.0740 -0.0612
|
||
13 N :fxzz -1.1567 0.9682 0.0000
|
||
14 N :g500 0.1224 -0.1434 -0.1610
|
||
15 N :g500 0.1224 -0.1434 0.4830
|
||
16 N :g500 0.1516 -0.6232 0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016
|
||
2 N :py 0.1207 -0.9001 0.6512 3.4337 0.0000 -0.7017 -3.1942
|
||
3 N :py -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859
|
||
4 N :py 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861
|
||
5 N :dyz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628
|
||
6 N :dyz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664
|
||
7 N :dyz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660
|
||
8 N :fxxy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885
|
||
9 N :fyyy 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885
|
||
10 N :fyzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099
|
||
11 N :fxxy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404
|
||
12 N :fyyy 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404
|
||
13 N :fyzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164
|
||
14 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280
|
||
15 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280
|
||
16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.0048 1.7364 0.0000
|
||
2 N :py 0.0597 -0.2976 -0.0000
|
||
3 N :py -2.1221 -0.4876 -0.0000
|
||
4 N :py -0.5273 0.2022 -0.0000
|
||
5 N :dyz 0.2122 -0.6646 0.0000
|
||
6 N :dyz 0.2660 2.2910 -0.0000
|
||
7 N :dyz 1.8691 -1.5938 0.0000
|
||
8 N :fxxy -0.0135 -0.0075 -0.0473
|
||
9 N :fyyy -0.0135 -0.0075 0.0158
|
||
10 N :fyzz 0.0463 -0.1301 0.0000
|
||
11 N :fxxy 0.1288 0.0740 -0.0612
|
||
12 N :fyyy 0.1288 0.0740 0.0204
|
||
13 N :fyzz -1.1567 0.9682 -0.0000
|
||
14 N :g500 0.1224 -0.1434 0.4830
|
||
15 N :g500 0.1224 -0.1434 -0.1610
|
||
16 N :g500 0.1516 -0.6232 0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1597 -0.2726 0.0563 0.0000 1.2453 -0.5104 0.5480
|
||
2 N :dxy -0.7253 2.1000 -0.6146 -0.0000 -4.1758 1.0684 0.3326
|
||
3 N :dxy 1.0961 -0.9447 -0.3539 0.0000 0.7545 0.0335 0.0172
|
||
4 N :fxyz 0.0077 -0.0360 -0.0918 -0.0000 0.2711 0.8008 0.2024
|
||
5 N :fxyz -0.0420 0.4315 1.1829 0.0000 -0.6688 -0.5594 0.3727
|
||
6 N :g500 0.0641 -0.1248 0.0243 0.2074 0.3462 -0.0761 -0.0514
|
||
7 N :g500 0.0641 -0.1248 0.0243 -0.2074 0.3462 -0.0761 -0.0514
|
||
8 N :g500 0.0718 -0.1596 0.0165 0.0000 0.9198 -0.1185 -0.5613
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.4908
|
||
2 N :dxy 18.1493
|
||
3 N :dxy -1.2122
|
||
4 N :fxyz 0.0326
|
||
5 N :fxyz -0.3482
|
||
6 N :g500 -1.9623
|
||
7 N :g500 -1.9623
|
||
8 N :g500 -1.7420
|
||
|
||
Total CPU time used in SIRIUS : 0.59 seconds
|
||
Total wall time used in SIRIUS : 0.27 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:21:21 2020
|
||
Host name : nazare021.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7058
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7034
|
||
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 : -109.3868918783408333
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3864581393160194
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3947043959518624
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3962842132404774
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3961971270731510
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3961943096915803
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3961973822997322
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3961974222100366
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3961973691138923
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3961973326430694
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3961973372717580
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.396197337272
|
||
Final 2-norm of the CC vector function: 2.42381515D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
|
||
Total MP2 energy: -109.3868918783
|
||
|
||
Total CC2 energy: -109.3961973373
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5722175726 15.5708322210
|
||
2 0.6753665158 18.3776577431
|
||
3 0.6823358251 18.5673022958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.823979764625022
|
||
@@ 1 2 -108.720830821502688
|
||
@@ 1 3 -108.713861512217875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1448 %
|
||
|
||
Double Excitation Contribution : 5.8552 %
|
||
|
||
||T1||/||T2|| : 4.0099
|
||
|
||
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 | | 0.956252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105342 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194057
|
||
|
||
Printed all double excitations greater than 0.048395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5572 %
|
||
|
||
Double Excitation Contribution : 4.4428 %
|
||
|
||
||T1||/||T2|| : 4.6377
|
||
|
||
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 | | 0.789392 |
|
||
| 2 2 | 1 1 | 55 | | -0.377450 |
|
||
| 3 3 | 1 1 | 70 | | -0.377450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.047926 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.079247 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.079247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.195507
|
||
|
||
Printed all double excitations greater than 0.042156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9493 %
|
||
|
||
Double Excitation Contribution : 3.0507 %
|
||
|
||
||T1||/||T2|| : 5.6373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.692880 |
|
||
| 3 3 | 1 1 | 70 | | -0.692880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | -0.040927 |
|
||
| 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | 0.040927 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.050344 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.050344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196926
|
||
|
||
Printed all double excitations greater than 0.034933
|
||
|
||
--------------------------
|
||
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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5381020298 14.6425010781
|
||
2 0.6589966685 17.9322115389
|
||
3 0.6670849276 18.1523042650
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.858095307431611
|
||
@@ 1 2 -108.737200668799531
|
||
@@ 1 3 -108.729112409693911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6432 % / 1.1836 %
|
||
|
||
||T1||/||T2|| : 7.3309
|
||
|
||
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 | | 0.967357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.037085 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.037085 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049576 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198165
|
||
|
||
|
||
Printed all double excitations greater than 0.027032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4398 % / 0.6965 %
|
||
|
||
||T1||/||T2|| : 9.3279
|
||
|
||
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 | | 0.506252 |
|
||
| 2 2 | 1 1 | 55 | | 0.534153 |
|
||
| 3 3 | 1 1 | 70 | | 0.534153 |
|
||
| 5 5 | 1 1 | 85 | | 0.351076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.021913 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.021632 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.021632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198861
|
||
|
||
|
||
Printed all double excitations greater than 0.021319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4822 % / 0.9523 %
|
||
|
||
||T1||/||T2|| : 8.2894
|
||
|
||
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 | | 0.778475 |
|
||
| 2 2 | 1 1 | 55 | | -0.407129 |
|
||
| 3 3 | 1 1 | 70 | | -0.407129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 1 1 | 66 32 | (+) 8505 | -0.030117 |
|
||
| 7 1 5 3 | 1 2 1 1 | 66 40 | (+) 11834 | -0.030117 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.037579 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.037579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198560
|
||
|
||
|
||
Printed all double excitations greater than 0.023954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5017118372 13.6522735641
|
||
2 0.6135695542 16.6960768802
|
||
3 0.6323948821 17.2083401080
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.894485500094760
|
||
@@ 2 2 -108.782627783022804
|
||
@@ 2 3 -108.763802455216677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4240 %
|
||
|
||
Double Excitation Contribution : 8.5760 %
|
||
|
||
||T1||/||T2|| : 3.2650
|
||
|
||
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 | | 0.935448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.129756 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.064886 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.162023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.191232
|
||
|
||
Printed all double excitations greater than 0.058570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6877 %
|
||
|
||
Double Excitation Contribution : 3.3123 %
|
||
|
||
||T1||/||T2|| : 5.4029
|
||
|
||
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 | | 0.951344 |
|
||
| 2 1 | 1 2 | 16 | | 0.209053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.068358 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196660
|
||
|
||
Printed all double excitations greater than 0.036399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5002 %
|
||
|
||
Double Excitation Contribution : 5.4998 %
|
||
|
||
||T1||/||T2|| : 4.1452
|
||
|
||
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 | | 0.221933 |
|
||
| 2 1 | 1 2 | 16 | | -0.938903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.055707 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.096400 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.097489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194422
|
||
|
||
Printed all double excitations greater than 0.046903
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4110611850 11.1855438401
|
||
2 0.5928344627 16.1318463383
|
||
3 0.6304874081 17.1564351012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.985136152226573
|
||
@@ 2 2 -108.803362874539332
|
||
@@ 2 3 -108.765709929177490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4602 % / 1.3276 %
|
||
|
||
||T1||/||T2|| : 7.4117
|
||
|
||
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 | | 0.963650 |
|
||
| 6 5 | 2 1 | 67 | | 0.206615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.042547 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.057541 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.042750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
|
||
Printed all double excitations greater than 0.026742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3642 % / 0.7317 %
|
||
|
||
||T1||/||T2|| : 9.5000
|
||
|
||
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 | | 0.897719 |
|
||
| 2 1 | 1 2 | 16 | | 0.382958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022827 |
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.024805 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.021539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5633 % / 1.3363 %
|
||
|
||
||T1||/||T2|| : 7.1863
|
||
|
||
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 | | 0.379916 |
|
||
| 2 1 | 1 2 | 16 | | -0.905932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.030906 |
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.034899 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.046321 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.045312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027565
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5017118372 13.6522735641
|
||
2 0.6135695542 16.6960768802
|
||
3 0.6323948821 17.2083401080
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.894485500094760
|
||
@@ 3 2 -108.782627783022832
|
||
@@ 3 3 -108.763802455217018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4240 %
|
||
|
||
Double Excitation Contribution : 8.5760 %
|
||
|
||
||T1||/||T2|| : 3.2650
|
||
|
||
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 | | 0.935448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.162023 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.064886 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.129756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.191232
|
||
|
||
Printed all double excitations greater than 0.058570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6877 %
|
||
|
||
Double Excitation Contribution : 3.3123 %
|
||
|
||
||T1||/||T2|| : 5.4029
|
||
|
||
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 | | 0.951344 |
|
||
| 3 1 | 1 2 | 16 | | 0.209053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049777 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.068358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196660
|
||
|
||
Printed all double excitations greater than 0.036399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5002 %
|
||
|
||
Double Excitation Contribution : 5.4998 %
|
||
|
||
||T1||/||T2|| : 4.1452
|
||
|
||
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 | | 0.221933 |
|
||
| 3 1 | 1 2 | 16 | | -0.938903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.055707 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.097489 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.096400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194422
|
||
|
||
Printed all double excitations greater than 0.046903
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4110611850 11.1855438401
|
||
2 0.5928344627 16.1318463383
|
||
3 0.6304874081 17.1564351012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.985136152226559
|
||
@@ 3 2 -108.803362874539403
|
||
@@ 3 3 -108.765709929177788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4602 % / 1.3276 %
|
||
|
||
||T1||/||T2|| : 7.4117
|
||
|
||
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 | | 0.963650 |
|
||
| 7 5 | 2 1 | 67 | | 0.206615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.042750 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.057541 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.042547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
|
||
Printed all double excitations greater than 0.026742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3642 % / 0.7317 %
|
||
|
||
||T1||/||T2|| : 9.5000
|
||
|
||
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 | | 0.897719 |
|
||
| 3 1 | 1 2 | 16 | | 0.382958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022827 |
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.024805 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.021539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5633 % / 1.3363 %
|
||
|
||
||T1||/||T2|| : 7.1863
|
||
|
||
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 | | 0.379916 |
|
||
| 3 1 | 1 2 | 16 | | -0.905932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.030906 |
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.034899 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.045312 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.046321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027565
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6823360495 18.5673084040
|
||
2 0.6875845773 18.7101281091
|
||
3 0.9642919419 26.2397185227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.713861287743867
|
||
@@ 4 2 -108.708612759994296
|
||
@@ 4 3 -108.431905395332919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4592 %
|
||
|
||
Double Excitation Contribution : 3.5408 %
|
||
|
||
||T1||/||T2|| : 5.2194
|
||
|
||
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 | | 0.691126 |
|
||
| 3 2 | 1 1 | 17 | | 0.691126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.041508 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040144 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040144 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.041508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196427
|
||
|
||
Printed all double excitations greater than 0.037634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7016 %
|
||
|
||
Double Excitation Contribution : 3.2984 %
|
||
|
||
||T1||/||T2|| : 5.4146
|
||
|
||
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 | | 0.692044 |
|
||
| 3 2 | 1 1 | 17 | | -0.692044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.037100 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.037100 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.037100 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.037100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196674
|
||
|
||
Printed all double excitations greater than 0.036323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5709 %
|
||
|
||
Double Excitation Contribution : 5.4291 %
|
||
|
||
||T1||/||T2|| : 4.1736
|
||
|
||
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 | | 0.971478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.057968 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.094403 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.094403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194495
|
||
|
||
Printed all double excitations greater than 0.046601
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6758064914 18.3896300893
|
||
2 0.6879920126 18.7212149873
|
||
3 0.9596849410 26.1143556488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.720390845864529
|
||
@@ 4 2 -108.708205324706768
|
||
@@ 4 3 -108.436512396318548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2277 % / 0.7418 %
|
||
|
||
||T1||/||T2|| : 10.1068
|
||
|
||
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 | | 0.699533 |
|
||
| 3 2 | 1 1 | 17 | | 0.699533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.003952 |
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004024 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | 0.003952 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004024 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006152 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004884 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006763 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.004071 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004684 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010548 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004459 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008235 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004884 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006763 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.004071 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006152 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004714 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.008284 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.009454 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.008284 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004714 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006231 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010456 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004684 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010548 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008235 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004459 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006231 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010456 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.004798 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004466 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005015 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006507 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004217 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016916 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.004607 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007874 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016225 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010228 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008418 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.007853 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.011644 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009255 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010051 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007013 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.008178 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.008135 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.011194 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.007376 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004509 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.004068 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.004798 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004466 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005015 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006507 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004217 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016225 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008418 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.007853 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.011644 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009255 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010051 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016916 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004607 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007874 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007013 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.008178 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008135 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011194 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.007376 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004509 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.004068 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010228 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005874 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008869 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004711 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005874 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008869 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004711 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.009844 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.010126 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005831 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.017064 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005277 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005636 |
|
||
| 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | 0.003984 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004236 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.005501 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.005385 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005054 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.007900 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | -0.003975 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.014103 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004697 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004645 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.007900 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.003975 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.014103 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004697 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004645 |
|
||
| 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | 0.003984 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004236 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.005501 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.005385 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.009844 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005831 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.010126 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.017064 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005277 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005636 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | -0.005054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199028
|
||
|
||
|
||
Printed all double excitations greater than 0.003938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2376 % / 0.8455 %
|
||
|
||
||T1||/||T2|| : 9.5563
|
||
|
||
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 | | 0.699973 |
|
||
| 3 2 | 1 1 | 17 | | -0.699973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006518 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006238 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006238 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.004781 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010699 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.004498 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.008429 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006238 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006238 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | 0.004764 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.009685 |
|
||
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005713 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.004764 |
|
||
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005713 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.004764 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.004895 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006641 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.004895 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004764 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006290 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010585 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004781 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010699 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008429 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004498 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006290 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010585 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | 0.004853 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004517 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005074 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006570 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004250 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019468 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.004656 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008068 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.018079 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011460 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008142 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.008007 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.011833 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009333 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010166 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007074 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.008256 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.008233 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.011331 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.007444 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004548 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.004853 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004517 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005074 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006570 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004250 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018079 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008142 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.008007 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.011833 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009333 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010166 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019468 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004656 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008068 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007074 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.008256 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008233 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011331 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.007444 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004548 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011460 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005918 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008998 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004757 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005918 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.008998 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004757 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.011967 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.011349 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008868 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019101 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.005882 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.006434 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | -0.004296 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | -0.005529 |
|
||
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | 0.005424 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005782 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.007993 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.014230 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004717 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | 0.004622 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.007993 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.014230 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004717 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004622 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004296 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.005529 |
|
||
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.005424 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.011967 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.008868 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.011349 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.019101 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005882 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006434 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | -0.005782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.004163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5387 % / 1.2015 %
|
||
|
||
||T1||/||T2|| : 7.5144
|
||
|
||
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 | | 0.988460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.035961 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.035961 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.047308 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.047308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198252
|
||
|
||
|
||
Printed all double excitations greater than 0.026383
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3617849515 9.8446693159
|
||
2 0.5376949110 14.6314228118
|
||
3 0.5833055277 15.8725508266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.034412385800877
|
||
@@ 5 2 -108.858502426240335
|
||
@@ 5 3 -108.812891809550308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6304 %
|
||
|
||
Double Excitation Contribution : 2.3696 %
|
||
|
||
||T1||/||T2|| : 6.4188
|
||
|
||
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 | | -0.684847 |
|
||
| 7 3 | 1 1 | 73 | | 0.684847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032019 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.030968 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032019 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.030968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.197616
|
||
|
||
Printed all double excitations greater than 0.030787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0269 %
|
||
|
||
Double Excitation Contribution : 2.9731 %
|
||
|
||
||T1||/||T2|| : 5.7127
|
||
|
||
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 | | 0.256728 |
|
||
| 6 2 | 1 1 | 57 | | 0.643801 |
|
||
| 7 3 | 1 1 | 73 | | 0.643801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | 3276 | 0.010049 |
|
||
| 5 1 1 1 | 25 3 2 2 | 53 30 | 3388 | 0.010308 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | 3416 | -0.011025 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | 3431 | -0.011025 |
|
||
| 1 1 5 1 | 24 3 1 2 | 112 30 | 3447 | -0.007410 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.007770 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.032084 |
|
||
| 5 2 1 2 | 6 2 1 1 | 6 56 | 6331 | -0.014298 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | 6343 | -0.025620 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | 6346 | -0.011210 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.013844 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | 6359 | -0.020817 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 57 | 6441 | -0.015900 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | 6454 | 0.019620 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | 6456 | -0.013286 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.009936 |
|
||
| 5 2 1 2 | 2 3 2 1 | 30 57 | 6470 | -0.007364 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | 6566 | 0.007639 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | 6273 | 0.008943 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | 6385 | 0.009779 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.021394 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.008743 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.020642 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | -0.011454 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | 6416 | -0.009191 |
|
||
| 1 2 5 2 | 26 2 1 1 | 114 56 | 6439 | 0.024716 |
|
||
| 1 2 5 2 | 23 3 1 1 | 111 57 | 6551 | 0.009716 |
|
||
| 1 2 5 2 | 25 3 1 1 | 113 57 | 6553 | -0.008101 |
|
||
| 1 2 5 2 | 20 4 1 1 | 108 58 | 6663 | 0.007659 |
|
||
| 1 2 5 2 | 22 4 1 1 | 110 58 | 6665 | -0.009085 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | 8065 | 0.008943 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.020642 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | -0.011454 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | 8177 | 0.009779 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.021394 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.008743 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | 8208 | -0.009191 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | 8120 | -0.025620 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | 8231 | 0.019620 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | 8233 | -0.013286 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | 8343 | 0.007639 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | 8123 | -0.011210 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.007770 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.032084 |
|
||
| 7 3 3 3 | 16 2 1 1 | 88 71 | 8138 | -0.014298 |
|
||
| 7 3 3 3 | 9 3 1 1 | 81 72 | 8246 | 0.024716 |
|
||
| 7 3 3 3 | 11 3 1 1 | 83 72 | 8248 | -0.015900 |
|
||
| 7 3 3 3 | 6 4 1 1 | 78 73 | 8358 | 0.009716 |
|
||
| 7 3 3 3 | 8 4 1 1 | 80 73 | 8360 | -0.008101 |
|
||
| 7 3 3 3 | 3 5 1 1 | 75 74 | 8470 | 0.007659 |
|
||
| 7 3 3 3 | 5 5 1 1 | 77 74 | 8472 | -0.009085 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.013844 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | 8151 | -0.020817 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.009936 |
|
||
| 1 3 5 3 | 9 3 1 1 | 97 72 | 8262 | -0.007364 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | 9911 | -0.013232 |
|
||
| 5 5 1 5 | 22 3 1 1 | 22 87 | 9912 | 0.007617 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | 9913 | 0.009417 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | 9926 | -0.013232 |
|
||
| 5 5 1 5 | 9 3 2 1 | 37 87 | 9927 | 0.007617 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | 9928 | 0.009417 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | 9942 | 0.008052 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.018455 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | 12881 | -0.007002 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | 12897 | 0.008445 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | 12900 | 0.008717 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | 12913 | 0.008597 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | 12938 | 0.008597 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.029367 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.033113 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | 12947 | 0.010044 |
|
||
| 5 1 2 2 | 18 2 1 1 | 50 32 | 15503 | -0.007058 |
|
||
| 5 1 2 2 | 16 4 1 1 | 48 34 | 15667 | 0.007664 |
|
||
| 5 1 2 2 | 14 5 1 1 | 46 35 | 15748 | -0.012114 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | 15692 | 0.007664 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | 15773 | -0.007035 |
|
||
| 6 4 1 3 | 5 3 2 1 | 21 60 | 17798 | -0.012114 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | 17773 | -0.007035 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | 18454 | -0.010168 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | 18535 | 0.007800 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | 19604 | -0.007002 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | 19620 | 0.008445 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | 19623 | 0.008717 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | 19634 | 0.008597 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.029367 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | 19644 | -0.008597 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.033113 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | 19670 | 0.010044 |
|
||
| 5 4 3 2 | 10 2 1 1 | 50 32 | 22226 | -0.012114 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | 22236 | 0.007035 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | 23036 | 0.007664 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | 23117 | 0.007035 |
|
||
| 8 1 2 3 | 8 4 1 1 | 40 42 | 23046 | -0.007664 |
|
||
| 8 1 2 3 | 6 5 1 1 | 38 43 | 23127 | -0.012114 |
|
||
| 5 1 3 3 | 2 2 1 1 | 42 40 | 22882 | -0.007058 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | 25177 | -0.010168 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | 25258 | 0.007800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.197004
|
||
|
||
Printed all double excitations greater than 0.006897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0488 %
|
||
|
||
Double Excitation Contribution : 5.9512 %
|
||
|
||
||T1||/||T2|| : 3.9754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.959237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056884 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.049168 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.102756 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.102756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.193958
|
||
|
||
Printed all double excitations greater than 0.048790
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2618768004 7.1260302317
|
||
2 0.3028796294 8.2417739651
|
||
3 0.5662047885 15.4072160408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.134320536859079
|
||
@@ 5 2 -109.093317707867811
|
||
@@ 5 3 -108.829992548793484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1675 % / 0.3534 %
|
||
|
||
||T1||/||T2|| : 13.8196
|
||
|
||
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 | | 0.679095 |
|
||
| 7 3 | 1 1 | 73 | | 0.679095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003058 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003167 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003058 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003167 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003976 |
|
||
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | -0.003020 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003461 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003976 |
|
||
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | -0.003020 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003461 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011021 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.004102 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007224 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009077 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.004378 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006593 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.002912 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003631 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003041 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004330 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003041 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004330 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003391 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009077 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009408 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.004378 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004898 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006593 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006749 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005631 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003738 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003337 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003128 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005605 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011021 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.004102 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007224 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.002912 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003631 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003200 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003000 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003200 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003000 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002943 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003087 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003586 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003700 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004954 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003171 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004954 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003171 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007820 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003909 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004057 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007820 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003909 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004057 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004065 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004592 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005038 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003529 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004227 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.007619 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007728 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005648 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.002967 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007728 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005648 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006423 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003804 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003382 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003166 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.002943 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003087 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003586 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003700 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007820 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003909 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003171 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004954 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003171 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004057 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007820 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003909 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004057 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004065 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004954 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007728 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005648 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005038 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003529 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006423 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.002967 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003804 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003382 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004227 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007619 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007728 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005648 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.004592 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003166 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003041 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003041 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003391 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009408 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004898 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005605 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006749 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005631 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003738 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003337 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.002887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1334 % / 0.4194 %
|
||
|
||
||T1||/||T2|| : 13.4127
|
||
|
||
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 | | 0.683840 |
|
||
| 7 3 | 1 1 | 73 | | -0.683840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003085 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003085 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004269 |
|
||
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | -0.002983 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003428 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004269 |
|
||
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | 0.002983 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003428 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011339 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.004268 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007359 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.003417 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011254 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005361 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006533 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003746 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008049 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006512 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003456 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004364 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003880 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003340 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003853 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003120 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004020 |
|
||
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003018 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003120 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004020 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008314 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.003417 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.005662 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011254 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006843 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005361 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008049 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003222 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006512 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004364 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003880 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003340 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003853 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006533 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011339 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.004268 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007359 |
|
||
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003018 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003746 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003456 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002995 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003156 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003613 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003758 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004647 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003103 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007786 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004001 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004050 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003747 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004229 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003013 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005253 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005239 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003547 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004424 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004398 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.008293 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.002989 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003078 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007416 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005526 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003154 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003148 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.002995 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003156 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003613 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003758 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003747 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004647 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003103 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007786 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004001 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004050 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004229 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003013 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003154 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005239 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003547 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004424 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003078 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004398 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008293 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.002989 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007416 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005526 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005253 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003148 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004211 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003803 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.004028 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003877 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003921 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003054 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004211 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003803 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008314 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005662 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006843 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.004028 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003222 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003877 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003921 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.002974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6506 % / 1.2389 %
|
||
|
||
||T1||/||T2|| : 7.2060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.968123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.049584 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.049584 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035947 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198102
|
||
|
||
|
||
Printed all double excitations greater than 0.027491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3176192818 8.6428603105
|
||
2 0.6528251923 17.7642771298
|
||
3 0.7585993491 20.6425383489
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.078578055437433
|
||
@@ 6 2 -108.743372144965150
|
||
@@ 6 3 -108.637597988203126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9924 %
|
||
|
||
Double Excitation Contribution : 5.0076 %
|
||
|
||
||T1||/||T2|| : 4.3554
|
||
|
||
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 | | 0.953680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.053823 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.114138 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.092386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.194928
|
||
|
||
Printed all double excitations greater than 0.044755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3812 %
|
||
|
||
Double Excitation Contribution : 3.6188 %
|
||
|
||
||T1||/||T2|| : 5.1608
|
||
|
||
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 | | 0.970714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.044921 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.039025 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.052611 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.051900 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046568 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196348
|
||
|
||
Printed all double excitations greater than 0.038046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0152 %
|
||
|
||
Double Excitation Contribution : 6.9848 %
|
||
|
||
||T1||/||T2|| : 3.6492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 2 | 18 | | 0.930740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.098989 |
|
||
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.100737 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.070945 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.062284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.192889
|
||
|
||
Printed all double excitations greater than 0.052858
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2740822532 7.4581574972
|
||
2 0.6400410313 17.4164024126
|
||
3 0.7507584158 20.4291757019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.122115084061903
|
||
@@ 6 2 -108.756156305980397
|
||
@@ 6 3 -108.645438921445958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3828 % / 0.8967 %
|
||
|
||
||T1||/||T2|| : 8.7837
|
||
|
||
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 | | 0.969122 |
|
||
| 6 1 | 2 2 | 18 | | 0.205868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033782 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044895 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.033644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 0.7957 %
|
||
|
||
||T1||/||T2|| : 9.3440
|
||
|
||
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 | | 0.965597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.025462 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.022608 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028636 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4566 % / 1.1130 %
|
||
|
||
||T1||/||T2|| : 7.9190
|
||
|
||
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 | | -0.460556 |
|
||
| 6 1 | 2 2 | 18 | | 0.843026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | 0.029633 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.033250 |
|
||
| 5 1 1 2 | 6 22 2 1 | 34 52 | (-) 5899 | 0.034126 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | -0.026862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025057
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3176192818 8.6428603105
|
||
2 0.6528251923 17.7642771298
|
||
3 0.7585993491 20.6425383489
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.078578055437418
|
||
@@ 7 2 -108.743372144965178
|
||
@@ 7 3 -108.637597988203112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9924 %
|
||
|
||
Double Excitation Contribution : 5.0076 %
|
||
|
||
||T1||/||T2|| : 4.3554
|
||
|
||
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 | | 0.953680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.053823 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.092386 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.114138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.194928
|
||
|
||
Printed all double excitations greater than 0.044755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3812 %
|
||
|
||
Double Excitation Contribution : 3.6188 %
|
||
|
||
||T1||/||T2|| : 5.1608
|
||
|
||
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 | | 0.970714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.044921 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.039025 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046568 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.052611 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058977 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.051900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196348
|
||
|
||
Printed all double excitations greater than 0.038046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0152 %
|
||
|
||
Double Excitation Contribution : 6.9848 %
|
||
|
||
||T1||/||T2|| : 3.6492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 2 | 18 | | 0.930740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.100737 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.098989 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.062284 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.070945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.192889
|
||
|
||
Printed all double excitations greater than 0.052858
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2740822532 7.4581574972
|
||
2 0.6400410313 17.4164024126
|
||
3 0.7507584158 20.4291757019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.122115084061903
|
||
@@ 7 2 -108.756156305980412
|
||
@@ 7 3 -108.645438921446001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3828 % / 0.8967 %
|
||
|
||
||T1||/||T2|| : 8.7837
|
||
|
||
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 | | 0.969122 |
|
||
| 7 1 | 2 2 | 18 | | 0.205868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.033644 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044895 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 0.7957 %
|
||
|
||
||T1||/||T2|| : 9.3440
|
||
|
||
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 | | 0.965597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.022608 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024093 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.025462 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4566 % / 1.1130 %
|
||
|
||
||T1||/||T2|| : 7.9190
|
||
|
||
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 | | -0.460556 |
|
||
| 7 1 | 2 2 | 18 | | 0.843026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 3 1 1 | 3 41 | (-) 4603 | 0.034126 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | 0.029633 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.033250 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | -0.026862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025057
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3402786986 9.2594544051
|
||
2 0.3617849748 9.8446699518
|
||
3 0.8218189797 22.3628320066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.055918638708292
|
||
@@ 8 2 -109.034412362430800
|
||
@@ 8 3 -108.574378357608893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9934 %
|
||
|
||
Double Excitation Contribution : 2.0066 %
|
||
|
||
||T1||/||T2|| : 6.9883
|
||
|
||
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 | | 0.683183 |
|
||
| 7 2 | 1 1 | 17 | | -0.683179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | 0.005707 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | -0.006110 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | -0.005706 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | 0.006111 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008781 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008781 |
|
||
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.005952 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006831 |
|
||
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.005952 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006831 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007724 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.016035 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.015304 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012649 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008144 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008830 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008142 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006932 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007989 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011812 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019914 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013151 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008144 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010153 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008000 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006154 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009215 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.005771 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007955 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.016036 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.015304 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012649 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008144 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008830 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008000 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006154 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008141 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006932 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007989 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009216 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.005770 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007955 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007725 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011810 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019913 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013150 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008144 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010152 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006123 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006450 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007502 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007720 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016557 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008179 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006454 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010424 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.006454 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.008370 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.016557 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008179 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.008370 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008841 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006386 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.005827 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010424 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008853 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.008852 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.016159 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.016158 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011460 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011459 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006509 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006123 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006451 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007501 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007719 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010423 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.006454 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010423 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006454 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.016557 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008179 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.008370 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016557 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008180 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.008370 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008839 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006387 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.005826 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.016159 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.008852 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008852 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.016159 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011459 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011459 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006510 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007725 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008144 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006027 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.006264 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006776 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010619 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006742 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.005876 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.006064 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008144 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007712 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008000 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008473 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.005890 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006138 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007377 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006154 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.009259 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.010873 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009546 |
|
||
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | -0.005709 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007724 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008144 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.009258 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.010874 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006744 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009543 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006778 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.006064 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008144 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006027 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007713 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008000 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008472 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.005889 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006140 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007376 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006154 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.006265 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010617 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.005875 |
|
||
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | 0.005708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.197983
|
||
|
||
Printed all double excitations greater than 0.005666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6304 %
|
||
|
||
Double Excitation Contribution : 2.3696 %
|
||
|
||
||T1||/||T2|| : 6.4189
|
||
|
||
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 | | 0.684847 |
|
||
| 7 2 | 1 1 | 17 | | 0.684847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032018 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.030968 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032018 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.030968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.197616
|
||
|
||
Printed all double excitations greater than 0.030787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8908 %
|
||
|
||
Double Excitation Contribution : 4.1092 %
|
||
|
||
||T1||/||T2|| : 4.8307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.676345 |
|
||
| 7 2 | 2 1 | 18 | | 0.676558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.046523 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.046537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.195848
|
||
|
||
Printed all double excitations greater than 0.040542
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3028792105 8.2417625670
|
||
2 0.3391621874 9.2290725903
|
||
3 0.8149050753 22.1746950982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.093318126738339
|
||
@@ 8 2 -109.057035149892968
|
||
@@ 8 3 -108.581292261989248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1334 % / 0.4194 %
|
||
|
||
||T1||/||T2|| : 13.4126
|
||
|
||
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 | | 0.683845 |
|
||
| 7 2 | 1 1 | 17 | | 0.683835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003086 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003086 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004269 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004269 |
|
||
| 5 4 1 1 | 20 8 1 2 | 20 16 | (-) 1745 | -0.002983 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003429 |
|
||
| 5 4 1 1 | 7 8 2 2 | 35 16 | (-) 1760 | -0.002983 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003429 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003121 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006676 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007106 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005896 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003898 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004445 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003153 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004064 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008074 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008416 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006825 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004772 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003313 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003259 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006678 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007107 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005896 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003898 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004446 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003222 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003153 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004064 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003313 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003259 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003121 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008312 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008072 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.005661 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008415 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006844 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006824 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004772 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.002996 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003156 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003614 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003758 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007787 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004002 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003103 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004050 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003747 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004229 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003014 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004647 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005253 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005240 |
|
||
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003548 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004425 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003155 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004398 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008293 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.002989 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003878 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003077 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007415 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005526 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003148 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.002995 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003156 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003613 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003759 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004647 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003103 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003747 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007787 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004002 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004050 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004229 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003014 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007415 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005240 |
|
||
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003548 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004425 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003077 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004399 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.008294 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.002989 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003155 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003878 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005526 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.005253 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003149 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004211 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003803 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003022 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005008 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003242 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004028 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003746 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003921 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004018 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003455 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003055 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005682 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.003963 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003328 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004211 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003803 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006844 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004028 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005678 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003964 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003242 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003329 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003746 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003921 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004019 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003456 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003055 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008311 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005662 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003023 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005010 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.002974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.5661 %
|
||
|
||
||T1||/||T2|| : 11.6541
|
||
|
||
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 | | -0.687496 |
|
||
| 7 2 | 1 1 | 17 | | 0.687527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004417 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004417 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003440 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003439 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.004443 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | 0.003885 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004552 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.008650 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005703 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.004227 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005798 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004814 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.009472 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.009064 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007292 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | 0.005333 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | 0.004102 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.004024 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004554 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008651 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005703 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | 0.004227 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | -0.004102 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.004024 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005798 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003713 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004814 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.004443 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | -0.003885 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008472 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009469 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006865 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.009063 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007418 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007292 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.005333 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.003773 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | 0.003883 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.003946 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.003767 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003946 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.015656 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.003824 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008892 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.015452 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005228 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004622 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005356 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005322 |
|
||
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003508 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005794 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004407 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008510 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004102 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005794 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003773 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003883 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003766 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003946 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.015656 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.003825 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.003946 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.015452 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005228 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004622 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.005322 |
|
||
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003508 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005794 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004407 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008509 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004102 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005794 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005358 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004443 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003885 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004516 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006494 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004199 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003546 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003876 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004024 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004259 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003706 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006044 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004103 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003636 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004443 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003885 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007418 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.006043 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004103 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004199 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003634 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003876 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004024 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004258 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003706 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008474 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.006866 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004516 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006492 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003713 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199268
|
||
|
||
|
||
Printed all double excitations greater than 0.003420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3011 % / 0.9312 %
|
||
|
||
||T1||/||T2|| : 8.9524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.679792 |
|
||
| 7 2 | 2 1 | 18 | | 0.679748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.005833 |
|
||
| 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.005832 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.016179 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005105 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006442 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.019672 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006310 |
|
||
| 1 3 5 2 | 1 11 1 1 | 89 27 | (+) 3079 | -0.004494 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006172 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.016179 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005105 |
|
||
| 5 2 1 3 | 5 4 2 1 | 33 35 | (+) 3943 | -0.004493 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018848 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006441 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009345 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006173 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.019671 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006310 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006477 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.006014 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.008855 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | 0.006049 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009358 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.004983 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006915 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004983 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.011064 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007468 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009074 |
|
||
| 6 4 1 2 | 15 4 2 1 | 31 34 | (+) 8980 | -0.005154 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005962 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | 0.005253 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.005576 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | -0.006048 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008855 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009359 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006915 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006476 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.011063 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.006015 |
|
||
| 7 1 1 2 | 15 12 1 1 | 15 42 | (+) 16351 | -0.005154 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.006616 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.006100 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005964 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | 0.005253 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.005575 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007469 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009074 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006207 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016628 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007300 |
|
||
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005568 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006672 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.015470 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006507 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.005703 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011999 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.007364 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010618 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.005879 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.007728 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011300 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006467 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.009014 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009702 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.008806 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.010845 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | 0.007357 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.007833 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010905 |
|
||
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | 0.007940 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.014812 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.017137 |
|
||
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005586 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007299 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.014810 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006206 |
|
||
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005570 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009346 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006509 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.017140 |
|
||
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005586 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006674 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.005702 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011997 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007365 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.010620 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.005879 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.007728 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011303 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006466 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.009016 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009704 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.008807 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.010846 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | 0.007358 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.007834 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010905 |
|
||
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | 0.007939 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016626 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018852 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.015473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.198764
|
||
|
||
|
||
Printed all double excitations greater than 0.004440
|
||
|
||
|
||
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 : -109.3961973372717580
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3571997415592989
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3703739883513038
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3730170897649288
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3739632177830003
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3741087437663140
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3741371948671315
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3741439616128304
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3741448504665215
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3741447324137539
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3741447901284971
|
||
Iter. 11: Coupled cluster CCSD energy : -109.3741447785548075
|
||
Iter. 12: Coupled cluster CCSD energy : -109.3741447894008587
|
||
Iter. 13: Coupled cluster CCSD energy : -109.3741447889847223
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.374144788985
|
||
Final 2-norm of the CC vector function: 2.51331083D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
|
||
Total RSTAR energy: -109.3961973373
|
||
|
||
Total CCSD energy: -109.3741447890
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.5809589226 15.8086964534
|
||
2 0.6571998001 17.8833162639
|
||
3 0.6617854773 18.0080988875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.793185866372923
|
||
@@ 1 2 -108.716944988859893
|
||
@@ 1 3 -108.712359311679151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4634 %
|
||
|
||
Double Excitation Contribution : 6.5366 %
|
||
|
||
||T1||/||T2|| : 3.7813
|
||
|
||
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 | | 0.948244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.052709 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.053860 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.053860 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.092726 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.092726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.193353
|
||
|
||
Printed all double excitations greater than 0.051133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.5382 %
|
||
|
||
Double Excitation Contribution : 47.4618 %
|
||
|
||
||T1||/||T2|| : 1.0521
|
||
|
||
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 | | 0.427914 |
|
||
| 2 2 | 1 1 | 55 | | -0.367486 |
|
||
| 3 3 | 1 1 | 70 | | -0.367486 |
|
||
| 5 5 | 1 1 | 85 | | 0.248327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.242137 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.142274 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.242137 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.142274 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.470376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.144967
|
||
|
||
Printed all double excitations greater than 0.137785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5928 %
|
||
|
||
Double Excitation Contribution : 6.4072 %
|
||
|
||
||T1||/||T2|| : 3.8220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.679904 |
|
||
| 3 3 | 1 1 | 70 | | -0.679904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.086048 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.087733 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.086048 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.087733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.193487
|
||
|
||
Printed all double excitations greater than 0.050625
|
||
|
||
--------------------------
|
||
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 0.5450145256 14.8305996551
|
||
2 0.6478695842 17.6294281738
|
||
3 0.6670732041 18.1519852530
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.829130263421703
|
||
@@ 1 2 -108.726275204778517
|
||
@@ 1 3 -108.707071584883565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3678 % / 1.2176 %
|
||
|
||
||T1||/||T2|| : 7.8789
|
||
|
||
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 | | 0.959667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.044799 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.044799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.198408
|
||
|
||
|
||
Printed all double excitations greater than 0.025182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4600 % / 0.7589 %
|
||
|
||
||T1||/||T2|| : 9.0026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.665341 |
|
||
| 3 3 | 1 1 | 70 | | 0.665341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026714 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.030960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9418
|
||
|
||
|
||
Printed all single excitations greater than 0.198777
|
||
|
||
|
||
Printed all double excitations greater than 0.022080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2676 % / 1.3814 %
|
||
|
||
||T1||/||T2|| : 7.7229
|
||
|
||
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 | | 0.864893 |
|
||
| 5 5 | 1 1 | 85 | | 0.412571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.036316 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.036316 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.026783 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.026783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
|
||
Printed all double excitations greater than 0.025683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4864463143 13.2368775549
|
||
2 0.6016333976 16.3712775344
|
||
3 0.6387869896 17.3822782026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.887698474723564
|
||
@@ 2 2 -108.772511391428793
|
||
@@ 2 3 -108.735357799375208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1539 %
|
||
|
||
Double Excitation Contribution : 16.8461 %
|
||
|
||
||T1||/||T2|| : 2.2217
|
||
|
||
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 | | 0.889975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.143585 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.279257 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.131964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.182378
|
||
|
||
Printed all double excitations greater than 0.082088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9138 %
|
||
|
||
Double Excitation Contribution : 4.0862 %
|
||
|
||
||T1||/||T2|| : 4.8448
|
||
|
||
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 | | 0.966664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064905 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045362 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.195871
|
||
|
||
Printed all double excitations greater than 0.040429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5060 %
|
||
|
||
Double Excitation Contribution : 6.4940 %
|
||
|
||
||T1||/||T2|| : 3.7946
|
||
|
||
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 | | -0.953257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.064145 |
|
||
| 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | 0.051130 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.059167 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.087429 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.085593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.193397
|
||
|
||
Printed all double excitations greater than 0.050967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4048935121 11.0177129205
|
||
2 0.5824171892 15.8483779066
|
||
3 0.6290885639 17.1183706154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.969251276934074
|
||
@@ 2 2 -108.791727599756001
|
||
@@ 2 3 -108.745056225047520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2377 % / 1.9836 %
|
||
|
||
||T1||/||T2|| : 6.6345
|
||
|
||
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 | | 0.959222 |
|
||
| 6 5 | 2 1 | 67 | | 0.213584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030881 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.077896 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041709 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.041584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197766
|
||
|
||
|
||
Printed all double excitations greater than 0.029809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2576 % / 0.8444 %
|
||
|
||
||T1||/||T2|| : 9.4733
|
||
|
||
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 | | 0.949028 |
|
||
| 2 1 | 1 2 | 16 | | 0.218105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022428 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4640 % / 3.4613 %
|
||
|
||
||T1||/||T2|| : 4.9473
|
||
|
||
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 | | -0.951198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.098835 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.043975 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.040810 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.070715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.196035
|
||
|
||
|
||
Printed all double excitations greater than 0.039625
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4864463143 13.2368775549
|
||
2 0.6016333976 16.3712775344
|
||
3 0.6387869896 17.3822782026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.887698474723592
|
||
@@ 3 2 -108.772511391428793
|
||
@@ 3 3 -108.735357799375308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1539 %
|
||
|
||
Double Excitation Contribution : 16.8461 %
|
||
|
||
||T1||/||T2|| : 2.2217
|
||
|
||
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 | | 0.889975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.279257 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.143585 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.131964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.182378
|
||
|
||
Printed all double excitations greater than 0.082088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9138 %
|
||
|
||
Double Excitation Contribution : 4.0862 %
|
||
|
||
||T1||/||T2|| : 4.8448
|
||
|
||
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 | | 0.966664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045362 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064905 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.195871
|
||
|
||
Printed all double excitations greater than 0.040429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5060 %
|
||
|
||
Double Excitation Contribution : 6.4940 %
|
||
|
||
||T1||/||T2|| : 3.7946
|
||
|
||
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 | | -0.953257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.064145 |
|
||
| 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | 0.051130 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.059167 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.085593 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.087429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.193397
|
||
|
||
Printed all double excitations greater than 0.050967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4048935121 11.0177129205
|
||
2 0.5824171892 15.8483779066
|
||
3 0.6290885639 17.1183706154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.969251276934102
|
||
@@ 3 2 -108.791727599756015
|
||
@@ 3 3 -108.745056225047605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2377 % / 1.9836 %
|
||
|
||
||T1||/||T2|| : 6.6345
|
||
|
||
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 | | 0.959222 |
|
||
| 7 5 | 2 1 | 67 | | 0.213584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041709 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.077896 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030881 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.041584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197766
|
||
|
||
|
||
Printed all double excitations greater than 0.029809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2576 % / 0.8444 %
|
||
|
||
||T1||/||T2|| : 9.4733
|
||
|
||
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 | | 0.949028 |
|
||
| 3 1 | 1 2 | 16 | | 0.218105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022428 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4640 % / 3.4613 %
|
||
|
||
||T1||/||T2|| : 4.9473
|
||
|
||
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 | | -0.951198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.098835 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.040810 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.043975 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.070715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.196035
|
||
|
||
|
||
Printed all double excitations greater than 0.039625
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6617853913 18.0080965483
|
||
2 0.6698655000 18.2279674895
|
||
3 0.7675831475 20.8869999395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.712359397646182
|
||
@@ 4 2 -108.704279288984637
|
||
@@ 4 3 -108.606561641491254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7906 %
|
||
|
||
Double Excitation Contribution : 8.2094 %
|
||
|
||
||T1||/||T2|| : 3.3438
|
||
|
||
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 | | 0.673326 |
|
||
| 3 2 | 1 1 | 17 | | 0.673326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.097444 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.058229 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.073000 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.073000 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.097444 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.058229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.191615
|
||
|
||
Printed all double excitations greater than 0.057304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0454 %
|
||
|
||
Double Excitation Contribution : 5.9546 %
|
||
|
||
||T1||/||T2|| : 3.9741
|
||
|
||
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 | | 0.681969 |
|
||
| 3 2 | 1 1 | 17 | | -0.681969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.061353 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.061353 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.061353 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.061353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.193954
|
||
|
||
Printed all double excitations greater than 0.048804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0283 %
|
||
|
||
Double Excitation Contribution : 97.9717 %
|
||
|
||
||T1||/||T2|| : 0.1439
|
||
|
||
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 | | -0.133138 |
|
||
| 8 5 | 1 1 | 47 | | 0.030122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.334134 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.880619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.028484
|
||
|
||
Printed all double excitations greater than 0.197961
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6558820534 17.8474585507
|
||
2 0.6675709083 18.1655284726
|
||
3 0.6732078318 18.3189169641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.718262735615397
|
||
@@ 4 2 -108.706573880706088
|
||
@@ 4 3 -108.700936957189981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 7.6885 %
|
||
|
||
||T1||/||T2|| : 3.4145
|
||
|
||
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 | | 0.674022 |
|
||
| 3 2 | 1 1 | 17 | | 0.674022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.143462 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.091434 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.091434 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.143462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.191938
|
||
|
||
|
||
Printed all double excitations greater than 0.056213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2443 % / 2.5767 %
|
||
|
||
||T1||/||T2|| : 5.8693
|
||
|
||
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 | | 0.693070 |
|
||
| 3 2 | 1 1 | 17 | | -0.693070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.078224 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.036141 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.078224 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.036141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197159
|
||
|
||
|
||
Printed all double excitations greater than 0.033592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.1114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1544 % / 49.7342 %
|
||
|
||
||T1||/||T2|| : 1.0022
|
||
|
||
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 | | 0.497707 |
|
||
| 3 2 | 1 1 | 17 | | 0.497707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.319024 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.338765 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.338765 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.319024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.141579
|
||
|
||
|
||
Printed all double excitations greater than 0.141264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3419084536 9.3038022954
|
||
2 0.5365056356 14.5990609800
|
||
3 0.5956651853 16.2088742165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.032236335389641
|
||
@@ 5 2 -108.837639153427631
|
||
@@ 5 3 -108.778479603728968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2875 %
|
||
|
||
Double Excitation Contribution : 3.7125 %
|
||
|
||
||T1||/||T2|| : 5.0927
|
||
|
||
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 | | -0.679108 |
|
||
| 7 3 | 1 1 | 73 | | 0.679108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054855 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.042397 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054855 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.042397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196252
|
||
|
||
Printed all double excitations greater than 0.038536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2317 %
|
||
|
||
Double Excitation Contribution : 3.7683 %
|
||
|
||
||T1||/||T2|| : 5.0534
|
||
|
||
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 | | 0.269111 |
|
||
| 6 2 | 1 1 | 57 | | 0.634043 |
|
||
| 7 3 | 1 1 | 73 | | 0.634043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.043931 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044055 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.043931 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.196195
|
||
|
||
Printed all double excitations greater than 0.038824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1585 %
|
||
|
||
Double Excitation Contribution : 5.8415 %
|
||
|
||
||T1||/||T2|| : 4.0148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.951314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.066313 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.048971 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.085981 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.085981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.194071
|
||
|
||
Printed all double excitations greater than 0.048339
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2367483710 6.4422508832
|
||
2 0.2835138459 7.7148041897
|
||
3 0.5738741554 15.6159101310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.137396418027862
|
||
@@ 5 2 -109.090630943081379
|
||
@@ 5 3 -108.800270633574712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1597 % / 0.4327 %
|
||
|
||
||T1||/||T2|| : 12.9545
|
||
|
||
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 | | 0.678169 |
|
||
| 7 3 | 1 1 | 73 | | 0.678169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003202 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003379 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003202 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003379 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004089 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003510 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004089 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003510 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008994 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004842 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006276 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004174 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003457 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004172 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003295 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005013 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003157 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003295 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005013 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003157 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003299 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006276 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009517 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004916 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004174 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006303 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005351 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003694 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003213 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005408 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008994 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004842 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003457 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004172 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003122 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003184 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003122 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003184 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003462 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004106 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004206 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006933 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003467 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004077 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006933 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004077 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009225 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003168 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004478 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004632 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009225 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004478 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004632 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004762 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003665 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004051 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003538 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003929 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008000 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003637 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004883 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003401 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003229 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010616 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003877 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009679 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006635 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009679 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006635 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006367 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003731 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003105 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004027 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003462 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004106 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004206 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009225 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004478 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004077 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003538 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003929 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006933 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003467 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004077 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004632 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009225 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003168 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004478 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004632 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004762 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003665 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004051 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006933 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009679 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006635 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004883 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003401 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006367 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003731 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003105 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003229 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010616 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003877 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009679 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006635 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008000 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003637 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004027 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003295 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003295 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003299 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009517 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004916 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005408 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006303 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005351 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003694 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.199407
|
||
|
||
|
||
Printed all double excitations greater than 0.003079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1012 % / 0.5469 %
|
||
|
||
||T1||/||T2|| : 12.3808
|
||
|
||
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 | | 0.682856 |
|
||
| 7 3 | 1 1 | 73 | | -0.682856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003342 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003342 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004200 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003487 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004200 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003487 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008833 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004538 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.006157 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012708 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007055 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007199 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004249 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008863 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003429 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006981 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003927 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004867 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004043 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003533 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003863 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004812 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004812 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003890 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006157 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003598 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012708 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003964 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007055 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008863 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003429 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006981 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004867 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004043 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003533 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003863 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007199 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.008833 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004538 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004249 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003927 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003593 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004044 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004321 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006800 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003510 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004043 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009438 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003230 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004758 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004668 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004094 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003235 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004610 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003836 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004198 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004008 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003907 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008415 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003711 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004880 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003292 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005313 |
|
||
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003320 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003631 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010999 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003913 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009553 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006575 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003297 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004010 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003593 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004044 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004321 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004094 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003235 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004008 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003907 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006800 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003510 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004043 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009438 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003230 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004758 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004668 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004610 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003836 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004198 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003297 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004880 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003292 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005313 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003320 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003631 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010999 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003913 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009553 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006575 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008415 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003711 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004010 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004377 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005045 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003333 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003972 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005124 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005645 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004008 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005736 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004131 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004377 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005045 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003333 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003972 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003890 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005124 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003598 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003964 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005645 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004008 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005736 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3298 % / 1.3406 %
|
||
|
||
||T1||/||T2|| : 7.6725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.953093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.041637 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.041637 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.026030 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.026030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.198323
|
||
|
||
|
||
Printed all double excitations greater than 0.025848
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3157116678 8.5909514920
|
||
2 0.6410076666 17.4427058977
|
||
3 0.7618087310 20.7298700732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.058433121186340
|
||
@@ 6 2 -108.733137122372000
|
||
@@ 6 3 -108.612336058006136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1512 %
|
||
|
||
Double Excitation Contribution : 5.8488 %
|
||
|
||
||T1||/||T2|| : 4.0122
|
||
|
||
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 | | 0.948348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.049952 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.136731 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085105 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194063
|
||
|
||
Printed all double excitations greater than 0.048369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3852 %
|
||
|
||
Double Excitation Contribution : 4.6148 %
|
||
|
||
||T1||/||T2|| : 4.5463
|
||
|
||
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 | | 0.963929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.054234 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.043947 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058005 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.043795 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.049312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.195331
|
||
|
||
Printed all double excitations greater than 0.042964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3107 %
|
||
|
||
Double Excitation Contribution : 6.6893 %
|
||
|
||
||T1||/||T2|| : 3.7349
|
||
|
||
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 | | -0.510439 |
|
||
| 6 1 | 2 2 | 18 | | 0.794661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.091895 |
|
||
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.057310 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.067453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.193195
|
||
|
||
Printed all double excitations greater than 0.051727
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2687137320 7.3120726047
|
||
2 0.6282709782 17.0961229765
|
||
3 0.7451550093 20.2766992528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.105431056955808
|
||
@@ 6 2 -108.745873810757132
|
||
@@ 6 3 -108.628989779731782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2433 % / 1.0509 %
|
||
|
||
||T1||/||T2|| : 8.7330
|
||
|
||
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 | | 0.966912 |
|
||
| 6 1 | 2 2 | 18 | | 0.213742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030441 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.049086 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2584 % / 1.0471 %
|
||
|
||
||T1||/||T2|| : 8.6947
|
||
|
||
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 | | 0.964535 |
|
||
| 5 2 | 3 1 | 35 | | 0.200122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.023488 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.024116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2400 % / 2.3408 %
|
||
|
||
||T1||/||T2|| : 6.1438
|
||
|
||
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 | | -0.630899 |
|
||
| 6 1 | 2 2 | 18 | | 0.723975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.044195 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.042003 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | -0.066246 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | -0.041244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197402
|
||
|
||
|
||
Printed all double excitations greater than 0.032130
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3157116678 8.5909514920
|
||
2 0.6410076666 17.4427058977
|
||
3 0.7618087310 20.7298700732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.058433121186340
|
||
@@ 7 2 -108.733137122371986
|
||
@@ 7 3 -108.612336058006136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1512 %
|
||
|
||
Double Excitation Contribution : 5.8488 %
|
||
|
||
||T1||/||T2|| : 4.0122
|
||
|
||
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 | | 0.948348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.049952 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085105 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.136731 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194063
|
||
|
||
Printed all double excitations greater than 0.048369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3852 %
|
||
|
||
Double Excitation Contribution : 4.6148 %
|
||
|
||
||T1||/||T2|| : 4.5463
|
||
|
||
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 | | 0.963929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.054234 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.043795 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.043947 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.049312 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.195331
|
||
|
||
Printed all double excitations greater than 0.042964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3107 %
|
||
|
||
Double Excitation Contribution : 6.6893 %
|
||
|
||
||T1||/||T2|| : 3.7349
|
||
|
||
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 | | -0.510439 |
|
||
| 7 1 | 2 2 | 18 | | 0.794661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.057310 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.091895 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.067453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.193195
|
||
|
||
Printed all double excitations greater than 0.051727
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2687137320 7.3120726047
|
||
2 0.6282709782 17.0961229765
|
||
3 0.7451550093 20.2766992528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.105431056955823
|
||
@@ 7 2 -108.745873810757132
|
||
@@ 7 3 -108.628989779731796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2433 % / 1.0509 %
|
||
|
||
||T1||/||T2|| : 8.7330
|
||
|
||
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 | | 0.966912 |
|
||
| 7 1 | 2 2 | 18 | | 0.213742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026717 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.049086 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2584 % / 1.0471 %
|
||
|
||
||T1||/||T2|| : 8.6947
|
||
|
||
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 | | 0.964535 |
|
||
| 5 3 | 3 1 | 43 | | 0.200122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.023488 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.024116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2400 % / 2.3408 %
|
||
|
||
||T1||/||T2|| : 6.1438
|
||
|
||
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 | | -0.630899 |
|
||
| 7 1 | 2 2 | 18 | | 0.723975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.044195 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.042003 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | -0.041244 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | -0.066246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197402
|
||
|
||
|
||
Printed all double excitations greater than 0.032130
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3243190672 8.8251707453
|
||
2 0.3419086848 9.3038085881
|
||
3 0.8051874103 21.9102639837
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.049825721743616
|
||
@@ 8 2 -109.032236104139244
|
||
@@ 8 3 -108.568957378648832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3700 %
|
||
|
||
Double Excitation Contribution : 2.6300 %
|
||
|
||
||T1||/||T2|| : 6.0846
|
||
|
||
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 | | 0.680355 |
|
||
| 7 2 | 1 1 | 17 | | -0.680355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008227 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008227 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006674 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006674 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010091 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006721 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008226 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.019636 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013709 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012536 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011011 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008053 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008794 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006823 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008174 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.012445 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020348 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013455 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011011 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010143 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011619 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008341 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011523 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008240 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.019636 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013709 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012536 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011011 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008053 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011619 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008341 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008794 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006823 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008174 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011523 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008240 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010091 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006721 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008226 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.012445 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020348 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013455 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011011 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010143 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007397 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007858 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008590 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018653 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009355 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008131 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013881 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008131 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009121 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018653 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009355 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009121 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008682 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007812 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008587 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013881 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010680 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006639 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010680 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006639 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.019743 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.019743 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013366 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013366 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008626 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007397 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007858 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008590 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013881 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008131 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013881 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008131 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018653 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009355 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009121 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018653 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009355 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009121 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008682 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007812 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008587 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.019743 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010680 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006639 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010680 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006639 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.019743 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013366 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013366 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008626 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010091 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006721 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011011 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009645 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011201 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008758 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013617 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008824 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007211 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008226 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011011 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007556 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008606 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011619 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009638 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006534 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007912 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008341 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017841 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010888 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010091 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006721 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011011 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007556 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017841 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008824 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010888 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008758 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008226 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011011 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009645 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008606 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011619 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009638 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006534 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007912 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008341 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011201 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013617 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.197352
|
||
|
||
Printed all double excitations greater than 0.006487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2876 %
|
||
|
||
Double Excitation Contribution : 3.7124 %
|
||
|
||
||T1||/||T2|| : 5.0928
|
||
|
||
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 | | 0.679105 |
|
||
| 7 2 | 1 1 | 17 | | 0.679105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.054849 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.042401 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.054849 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.042401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196252
|
||
|
||
Printed all double excitations greater than 0.038535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8520 %
|
||
|
||
Double Excitation Contribution : 7.1480 %
|
||
|
||
||T1||/||T2|| : 3.6042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.663678 |
|
||
| 7 2 | 2 1 | 18 | | 0.663861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.064690 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.064703 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.071916 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.059635 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.059622 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.071902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.192719
|
||
|
||
Printed all double excitations greater than 0.053471
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2835135765 7.7147968581
|
||
2 0.3176994176 8.6450409162
|
||
3 0.7991070660 21.7448093983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.090631212514950
|
||
@@ 8 2 -109.056445371363623
|
||
@@ 8 3 -108.575037722965746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1012 % / 0.5469 %
|
||
|
||
||T1||/||T2|| : 12.3808
|
||
|
||
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 | | 0.682852 |
|
||
| 7 2 | 1 1 | 17 | | 0.682852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003343 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003343 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004199 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004199 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003487 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003487 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005616 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006397 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004793 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003279 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005347 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004179 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009374 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007871 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006800 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004408 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005616 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006397 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004793 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003279 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005347 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004179 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.003892 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009374 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003597 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007871 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.003963 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006800 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004408 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003593 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004044 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004320 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009438 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004758 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004043 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004013 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003903 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003510 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004668 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004094 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003230 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003235 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004609 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003835 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004200 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006798 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008413 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003710 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004880 |
|
||
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003292 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005314 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | 0.003320 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003297 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003631 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010999 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003914 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004008 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009553 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006575 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004010 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003593 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004044 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004320 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003510 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006798 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004043 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004094 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003230 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003235 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009438 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004758 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004668 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004609 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003835 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004200 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004013 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003903 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009553 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004880 |
|
||
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003292 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005314 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | -0.003320 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003631 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010999 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003914 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003297 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004008 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006575 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008413 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003710 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004010 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004377 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005046 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003333 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003273 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004867 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006338 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004135 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003503 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003972 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005645 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003437 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004248 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005737 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004814 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003928 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004131 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004581 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006284 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004377 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005046 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003333 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.003963 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005645 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003437 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004581 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006284 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004135 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003972 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003273 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004248 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005737 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004814 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003928 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004131 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.003892 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003597 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004867 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006338 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1243 % / 0.9076 %
|
||
|
||
||T1||/||T2|| : 9.7930
|
||
|
||
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 | | -0.685488 |
|
||
| 7 2 | 1 1 | 17 | | 0.685488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027562 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.021341 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027562 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.021341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2306 % / 1.7065 %
|
||
|
||
||T1||/||T2|| : 7.1149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.675192 |
|
||
| 7 2 | 2 1 | 18 | | 0.675169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.029377 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.029376 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.028473 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.028474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.198053
|
||
|
||
|
||
Printed all double excitations greater than 0.027836
|
||
|
||
|
||
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 : -109.3741447889847223
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4009038695816685
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3978400133134983
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3986638449528925
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3987415396344005
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3987561253560017
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3987651548151518
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3987689729473942
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3987694207944941
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3987695760548604
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3987696073752858
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3987696379768977
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3987696396378055
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.398769639638
|
||
Final 2-norm of the CC vector function: 7.13001057D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
|
||
Total RSTAR energy: -109.3741447890
|
||
|
||
Total CC3 energy: -109.3987696396
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.661785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5682991578 15.4642067302
|
||
2 0.5809920740 15.8095985489
|
||
3 0.6447419623 17.5443212527
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.830470481797789
|
||
@@ 1 2 -108.817777565626855
|
||
@@ 1 3 -108.754027677329290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.6122 %
|
||
|
||
Double Excitation Contribution : 40.3878 %
|
||
|
||
||T1||/||T2|| : 1.2149
|
||
|
||
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 | | 0.739832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.207736 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.207736 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.427337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9035
|
||
|
||
Printed all single excitations greater than 0.154418
|
||
|
||
Printed all double excitations greater than 0.127103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.6307 %
|
||
|
||
Double Excitation Contribution : 48.3693 %
|
||
|
||
||T1||/||T2|| : 1.0332
|
||
|
||
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 | | 0.699596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.230059 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.230059 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.499640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9192
|
||
|
||
Printed all single excitations greater than 0.143709
|
||
|
||
Printed all double excitations greater than 0.139096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1562 %
|
||
|
||
Double Excitation Contribution : 29.8438 %
|
||
|
||
||T1||/||T2|| : 1.5332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.586786 |
|
||
| 3 3 | 1 1 | 70 | | -0.586786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.148129 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.148129 |
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.277600 |
|
||
| 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.115079 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.277600 |
|
||
| 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.115079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.167519
|
||
|
||
Printed all double excitations greater than 0.109259
|
||
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= 0.644742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568546 15.470918
|
||
2 0.581253 15.816712
|
||
3 0.645026 17.552063
|
||
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= 0.645026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568542 15.470823
|
||
2 0.581250 15.816609
|
||
3 0.645023 17.551973
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.753746467886913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.8775 %
|
||
|
||
Double Excitation Contribution : 39.1225 %
|
||
|
||
||T1||/||T2|| : 1.2474
|
||
|
||
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 | | 0.748469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.203635 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.203635 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.418495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9046
|
||
|
||
Printed all single excitations greater than 0.156048
|
||
|
||
Printed all double excitations greater than 0.125096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.1985 %
|
||
|
||
Double Excitation Contribution : 49.8015 %
|
||
|
||
||T1||/||T2|| : 1.0040
|
||
|
||
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 | | 0.689038 |
|
||
| 1 1 | 2 2 | 29 | | -0.141979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.234259 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.234259 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.508202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.141702
|
||
|
||
Printed all double excitations greater than 0.141140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.6076 %
|
||
|
||
Double Excitation Contribution : 27.3924 %
|
||
|
||
||T1||/||T2|| : 1.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.597164 |
|
||
| 3 3 | 1 1 | 70 | | -0.597164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.148258 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.108035 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.148258 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.108035 |
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.258891 |
|
||
| 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.107614 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.258891 |
|
||
| 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.107614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.170420
|
||
|
||
Printed all double excitations greater than 0.104675
|
||
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= 0.581250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569389 15.493876
|
||
2 0.582260 15.844088
|
||
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= 0.582260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569379 15.493587
|
||
2 0.582245 15.843697
|
||
|
||
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.816524461152653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.2605 %
|
||
|
||
Double Excitation Contribution : 34.7395 %
|
||
|
||
||T1||/||T2|| : 1.3706
|
||
|
||
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 | | 0.777713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.188737 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.188737 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.386517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9086
|
||
|
||
Printed all single excitations greater than 0.161568
|
||
|
||
Printed all double excitations greater than 0.117880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.9930 %
|
||
|
||
Double Excitation Contribution : 55.0070 %
|
||
|
||
||T1||/||T2|| : 0.9044
|
||
|
||
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 | | 0.648951 |
|
||
| 1 1 | 2 2 | 29 | | -0.140891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.248958 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.248958 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.538003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9243
|
||
|
||
Printed all single excitations greater than 0.134154
|
||
|
||
Printed all double excitations greater than 0.148333
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569535 15.497834
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569534 15.497799
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.829236005219457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.0854 %
|
||
|
||
Double Excitation Contribution : 33.9146 %
|
||
|
||
||T1||/||T2|| : 1.3959
|
||
|
||
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 | | 0.783117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.185809 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.185809 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.380219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9093
|
||
|
||
Printed all single excitations greater than 0.162586
|
||
|
||
Printed all double excitations greater than 0.116472
|
||
|
||
--------------------------
|
||
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= 0.667073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5386312564 14.6569020654
|
||
2 0.6363069971 17.3147941729
|
||
3 0.6604807773 17.9725961938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.860138383237114
|
||
@@ 1 2 -108.762462642564145
|
||
@@ 1 3 -108.738288862358885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4766 % / 1.5879 %
|
||
|
||
||T1||/||T2|| : 6.8874
|
||
|
||
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 | | 0.956730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051804 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.197925
|
||
|
||
|
||
Printed all double excitations greater than 0.028737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8788 % / 0.9637 %
|
||
|
||
||T1||/||T2|| : 7.2990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.674538 |
|
||
| 3 3 | 1 1 | 70 | | 0.674538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033799 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.060334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198149
|
||
|
||
|
||
Printed all double excitations greater than 0.027147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3598 % / 1.9082 %
|
||
|
||
||T1||/||T2|| : 6.5644
|
||
|
||
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 | | 0.862156 |
|
||
| 5 5 | 1 1 | 85 | | 0.432407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.040929 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.040929 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.039134 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.039134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.197719
|
||
|
||
|
||
Printed all double excitations greater than 0.030120
|
||
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= 0.660481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538627 14.656786
|
||
2 0.636337 17.315604
|
||
3 0.660499 17.973093
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.738270609038906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4766 % / 1.5880 %
|
||
|
||
||T1||/||T2|| : 6.8873
|
||
|
||
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 | | 0.956743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051805 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.197925
|
||
|
||
|
||
Printed all double excitations greater than 0.028738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8787 % / 0.9637 %
|
||
|
||
||T1||/||T2|| : 7.2991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.674516 |
|
||
| 3 3 | 1 1 | 70 | | 0.674516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033798 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.060330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198149
|
||
|
||
|
||
Printed all double excitations greater than 0.027147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3596 % / 1.9073 %
|
||
|
||
||T1||/||T2|| : 6.5660
|
||
|
||
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 | | 0.862143 |
|
||
| 5 5 | 1 1 | 85 | | 0.432385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.040919 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.040919 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.039122 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.039122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.197720
|
||
|
||
|
||
Printed all double excitations greater than 0.030113
|
||
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= 0.636337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538711 14.659070
|
||
2 0.636516 17.320470
|
||
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= 0.636516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538711 14.659073
|
||
2 0.636515 17.320449
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.762254840871918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4751 % / 1.5832 %
|
||
|
||
||T1||/||T2|| : 6.8981
|
||
|
||
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 | | 0.956800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051706 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.197931
|
||
|
||
|
||
Printed all double excitations greater than 0.028694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8721 % / 0.9605 %
|
||
|
||
||T1||/||T2|| : 7.3190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.674491 |
|
||
| 3 3 | 1 1 | 70 | | 0.674491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033734 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.059924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.198159
|
||
|
||
|
||
Printed all double excitations greater than 0.027075
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.538711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538965 14.665980
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.538965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538965 14.665984
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.859804636246352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4706 % / 1.5678 %
|
||
|
||
||T1||/||T2|| : 6.9325
|
||
|
||
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 | | 0.957005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051390 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.197951
|
||
|
||
|
||
Printed all double excitations greater than 0.028554
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.638787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4703473252 12.7988017777
|
||
2 0.5874248338 15.9846428478
|
||
3 0.6296226092 17.1329027269
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.928422314454167
|
||
@@ 2 2 -108.811344805808559
|
||
@@ 2 3 -108.769147030413862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.7464 %
|
||
|
||
Double Excitation Contribution : 30.2536 %
|
||
|
||
||T1||/||T2|| : 1.5184
|
||
|
||
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 | | 0.813099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.192984 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.390940 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.211363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.167029
|
||
|
||
Printed all double excitations greater than 0.110007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7498 %
|
||
|
||
Double Excitation Contribution : 5.2502 %
|
||
|
||
||T1||/||T2|| : 4.2482
|
||
|
||
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 | | 0.961922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077515 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056793 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194679
|
||
|
||
Printed all double excitations greater than 0.045827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3618 %
|
||
|
||
Double Excitation Contribution : 13.6382 %
|
||
|
||
||T1||/||T2|| : 2.5164
|
||
|
||
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 | | -0.898289 |
|
||
| 6 5 | 1 1 | 66 | | 0.197139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074362 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.080514 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.171598 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.094093 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.092005 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.157043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.185862
|
||
|
||
Printed all double excitations greater than 0.073860
|
||
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= 0.629623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470426 12.800954
|
||
2 0.587503 15.986760
|
||
3 0.629678 17.134398
|
||
|
||
Converged root to diff. -0.000055 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.769092097199319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.8086 %
|
||
|
||
Double Excitation Contribution : 30.1914 %
|
||
|
||
||T1||/||T2|| : 1.5206
|
||
|
||
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 | | 0.813472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.192787 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.390487 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.211040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.167103
|
||
|
||
Printed all double excitations greater than 0.109893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7534 %
|
||
|
||
Double Excitation Contribution : 5.2466 %
|
||
|
||
||T1||/||T2|| : 4.2497
|
||
|
||
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 | | 0.961934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077473 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056757 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194683
|
||
|
||
Printed all double excitations greater than 0.045811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4636 %
|
||
|
||
Double Excitation Contribution : 13.5364 %
|
||
|
||
||T1||/||T2|| : 2.5273
|
||
|
||
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 | | -0.899142 |
|
||
| 6 5 | 1 1 | 66 | | 0.195849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074365 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.080237 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.170390 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.094168 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.092064 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.155470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.185972
|
||
|
||
Printed all double excitations greater than 0.073584
|
||
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= 0.587503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470783 12.810665
|
||
2 0.587848 15.996145
|
||
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= 0.587848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470780 12.810588
|
||
2 0.587845 15.996078
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.810924572538340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0836 %
|
||
|
||
Double Excitation Contribution : 29.9164 %
|
||
|
||
||T1||/||T2|| : 1.5306
|
||
|
||
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 | | 0.815119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.191856 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.388482 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.209632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.167432
|
||
|
||
Printed all double excitations greater than 0.109392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7741 %
|
||
|
||
Double Excitation Contribution : 5.2259 %
|
||
|
||
||T1||/||T2|| : 4.2586
|
||
|
||
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 | | 0.962035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077284 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056584 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194704
|
||
|
||
Printed all double excitations greater than 0.045720
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.470780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471716 12.836039
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471709 12.835850
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.927060835341763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.7900 %
|
||
|
||
Double Excitation Contribution : 29.2100 %
|
||
|
||
||T1||/||T2|| : 1.5568
|
||
|
||
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 | | 0.819335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.189533 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.383285 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.205938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.168274
|
||
|
||
Printed all double excitations greater than 0.108093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.629089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4012177020 10.9176890410
|
||
2 0.5699019928 15.5078220887
|
||
3 0.5710654860 15.5394823486
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.997551937634753
|
||
@@ 2 2 -108.828867646817329
|
||
@@ 2 3 -108.827704153637583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3044 % / 3.2757 %
|
||
|
||
||T1||/||T2|| : 5.1897
|
||
|
||
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 | | 0.952351 |
|
||
| 6 5 | 2 1 | 67 | | 0.213201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.111500 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047917 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.067986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.196387
|
||
|
||
|
||
Printed all double excitations greater than 0.037842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5229 % / 2.0501 %
|
||
|
||
||T1||/||T2|| : 6.1534
|
||
|
||
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 | | 0.960140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.041121 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.065174 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.064655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197410
|
||
|
||
|
||
Printed all double excitations greater than 0.032081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.7768 %
|
||
|
||
Double Excitation Contribution (+/-): 6.8683 % / 26.3548 %
|
||
|
||
||T1||/||T2|| : 1.4177
|
||
|
||
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 | | 0.685950 |
|
||
| 2 1 | 1 2 | 16 | | 0.398883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.241839 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.328902 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.324614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.163434
|
||
|
||
|
||
Printed all double excitations greater than 0.115279
|
||
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= 0.571065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401399 10.922616
|
||
2 0.570417 15.521847
|
||
3 0.572901 15.589437
|
||
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= 0.572901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401402 10.922700
|
||
2 0.570406 15.521546
|
||
3 0.572855 15.588171
|
||
|
||
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.825914886544609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3029 % / 3.2370 %
|
||
|
||
||T1||/||T2|| : 5.2201
|
||
|
||
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 | | 0.952569 |
|
||
| 6 5 | 2 1 | 67 | | 0.213157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.110608 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047715 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.067296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.196428
|
||
|
||
|
||
Printed all double excitations greater than 0.037629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3588 % / 1.3173 %
|
||
|
||
||T1||/||T2|| : 7.6593
|
||
|
||
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 | | 0.959855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028302 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.030143 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.029958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.9739 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5335 % / 49.4926 %
|
||
|
||
||T1||/||T2|| : 0.7824
|
||
|
||
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 | | 0.371960 |
|
||
| 2 1 | 1 2 | 16 | | 0.462253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.330124 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.456743 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.451957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
|
||
Printed all single excitations greater than 0.123246
|
||
|
||
|
||
Printed all double excitations greater than 0.157513
|
||
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= 0.570406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401398 10.922582
|
||
2 0.570419 15.521900
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.828350277108029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3029 % / 3.2370 %
|
||
|
||
||T1||/||T2|| : 5.2201
|
||
|
||
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 | | 0.952569 |
|
||
| 6 5 | 2 1 | 67 | | 0.213157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.110608 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047715 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.067296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.196428
|
||
|
||
|
||
Printed all double excitations greater than 0.037629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3588 % / 1.3173 %
|
||
|
||
||T1||/||T2|| : 7.6593
|
||
|
||
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 | | 0.959855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028302 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.030143 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.029957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025892
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401900 10.936246
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401900 10.936265
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.996869294121510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2992 % / 3.1364 %
|
||
|
||
||T1||/||T2|| : 5.3016
|
||
|
||
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 | | 0.953148 |
|
||
| 6 5 | 2 1 | 67 | | 0.212982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.108267 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047196 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.065466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.196534
|
||
|
||
|
||
Printed all double excitations greater than 0.037071
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.638787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4703473252 12.7988017777
|
||
2 0.5874248338 15.9846428478
|
||
3 0.6296226092 17.1329027269
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.928422314454181
|
||
@@ 3 2 -108.811344805808545
|
||
@@ 3 3 -108.769147030413805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.7464 %
|
||
|
||
Double Excitation Contribution : 30.2536 %
|
||
|
||
||T1||/||T2|| : 1.5184
|
||
|
||
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 | | 0.813099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.390940 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.192984 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.211363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.167029
|
||
|
||
Printed all double excitations greater than 0.110007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7498 %
|
||
|
||
Double Excitation Contribution : 5.2502 %
|
||
|
||
||T1||/||T2|| : 4.2482
|
||
|
||
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 | | 0.961922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056793 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077515 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194679
|
||
|
||
Printed all double excitations greater than 0.045827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3618 %
|
||
|
||
Double Excitation Contribution : 13.6382 %
|
||
|
||
||T1||/||T2|| : 2.5164
|
||
|
||
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 | | -0.898289 |
|
||
| 7 5 | 1 1 | 66 | | 0.197139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074362 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.171598 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.080514 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.092005 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.094093 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.157043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.185862
|
||
|
||
Printed all double excitations greater than 0.073860
|
||
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= 0.629623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470426 12.800954
|
||
2 0.587503 15.986760
|
||
3 0.629678 17.134398
|
||
|
||
Converged root to diff. -0.000055 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.769092097199248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.8086 %
|
||
|
||
Double Excitation Contribution : 30.1914 %
|
||
|
||
||T1||/||T2|| : 1.5206
|
||
|
||
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 | | 0.813472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.390487 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.192787 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.211040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.167103
|
||
|
||
Printed all double excitations greater than 0.109893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7534 %
|
||
|
||
Double Excitation Contribution : 5.2466 %
|
||
|
||
||T1||/||T2|| : 4.2497
|
||
|
||
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 | | 0.961934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056757 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077473 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194683
|
||
|
||
Printed all double excitations greater than 0.045811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4636 %
|
||
|
||
Double Excitation Contribution : 13.5364 %
|
||
|
||
||T1||/||T2|| : 2.5273
|
||
|
||
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 | | -0.899142 |
|
||
| 7 5 | 1 1 | 66 | | 0.195849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074365 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.170390 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.080237 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.092064 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.094168 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.155470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.185972
|
||
|
||
Printed all double excitations greater than 0.073584
|
||
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= 0.587503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470783 12.810665
|
||
2 0.587848 15.996145
|
||
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= 0.587848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.470780 12.810588
|
||
2 0.587845 15.996078
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.810924572538312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0836 %
|
||
|
||
Double Excitation Contribution : 29.9164 %
|
||
|
||
||T1||/||T2|| : 1.5306
|
||
|
||
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 | | 0.815119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.388482 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.191856 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.209632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.167432
|
||
|
||
Printed all double excitations greater than 0.109392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7741 %
|
||
|
||
Double Excitation Contribution : 5.2259 %
|
||
|
||
||T1||/||T2|| : 4.2586
|
||
|
||
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 | | 0.962035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056584 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077284 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194704
|
||
|
||
Printed all double excitations greater than 0.045720
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.470780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471716 12.836039
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471709 12.835850
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.927060835341763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.7900 %
|
||
|
||
Double Excitation Contribution : 29.2100 %
|
||
|
||
||T1||/||T2|| : 1.5568
|
||
|
||
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 | | 0.819335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.383285 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.189533 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.205938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.168274
|
||
|
||
Printed all double excitations greater than 0.108093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.629089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4012177020 10.9176890410
|
||
2 0.5699019928 15.5078220887
|
||
3 0.5710654860 15.5394823486
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.997551937634753
|
||
@@ 3 2 -108.828867646817315
|
||
@@ 3 3 -108.827704153637583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3044 % / 3.2757 %
|
||
|
||
||T1||/||T2|| : 5.1897
|
||
|
||
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 | | 0.952351 |
|
||
| 7 5 | 2 1 | 67 | | 0.213201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047917 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.111500 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.067986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.196387
|
||
|
||
|
||
Printed all double excitations greater than 0.037842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5229 % / 2.0501 %
|
||
|
||
||T1||/||T2|| : 6.1534
|
||
|
||
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 | | 0.960140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.065174 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.041121 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.064655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197410
|
||
|
||
|
||
Printed all double excitations greater than 0.032081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.7768 %
|
||
|
||
Double Excitation Contribution (+/-): 6.8683 % / 26.3548 %
|
||
|
||
||T1||/||T2|| : 1.4177
|
||
|
||
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 | | 0.685950 |
|
||
| 3 1 | 1 2 | 16 | | 0.398883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.328902 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.241839 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.324614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.163434
|
||
|
||
|
||
Printed all double excitations greater than 0.115279
|
||
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= 0.571065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401399 10.922616
|
||
2 0.570417 15.521847
|
||
3 0.572901 15.589437
|
||
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= 0.572901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401402 10.922700
|
||
2 0.570406 15.521546
|
||
3 0.572855 15.588171
|
||
|
||
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.825914886544609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3029 % / 3.2370 %
|
||
|
||
||T1||/||T2|| : 5.2201
|
||
|
||
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 | | 0.952569 |
|
||
| 7 5 | 2 1 | 67 | | 0.213157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047715 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.110608 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.067296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.196428
|
||
|
||
|
||
Printed all double excitations greater than 0.037629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3588 % / 1.3173 %
|
||
|
||
||T1||/||T2|| : 7.6593
|
||
|
||
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 | | 0.959855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028302 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.030143 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.029958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.9739 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5335 % / 49.4926 %
|
||
|
||
||T1||/||T2|| : 0.7824
|
||
|
||
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 | | 0.371960 |
|
||
| 3 1 | 1 2 | 16 | | 0.462253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.456743 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.330124 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.451957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
|
||
Printed all single excitations greater than 0.123246
|
||
|
||
|
||
Printed all double excitations greater than 0.157513
|
||
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= 0.570406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401398 10.922582
|
||
2 0.570419 15.521900
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.828350277108001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3029 % / 3.2370 %
|
||
|
||
||T1||/||T2|| : 5.2201
|
||
|
||
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 | | 0.952569 |
|
||
| 7 5 | 2 1 | 67 | | 0.213157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047715 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.110608 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.067296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.196428
|
||
|
||
|
||
Printed all double excitations greater than 0.037629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3588 % / 1.3173 %
|
||
|
||
||T1||/||T2|| : 7.6593
|
||
|
||
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 | | 0.959855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028302 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.030143 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.029957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025892
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401900 10.936246
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401900 10.936265
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.996869294121510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2992 % / 3.1364 %
|
||
|
||
||T1||/||T2|| : 5.3016
|
||
|
||
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 | | 0.953148 |
|
||
| 7 5 | 2 1 | 67 | | 0.212982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047196 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.108267 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.065466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.196534
|
||
|
||
|
||
Printed all double excitations greater than 0.037071
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.767583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6423243588 17.4785349155
|
||
2 0.6481943308 17.6382649779
|
||
3 0.6536081553 17.7855826367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.756445280809160
|
||
@@ 4 2 -108.750575308844049
|
||
@@ 4 3 -108.745161484334830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.5922 %
|
||
|
||
Double Excitation Contribution : 67.4078 %
|
||
|
||
||T1||/||T2|| : 0.6953
|
||
|
||
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 | | -0.397948 |
|
||
| 3 2 | 1 1 | 17 | | -0.397948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.183841 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.703685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9196
|
||
|
||
Printed all single excitations greater than 0.114179
|
||
|
||
Printed all double excitations greater than 0.164205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9906 %
|
||
|
||
Double Excitation Contribution : 52.0094 %
|
||
|
||
||T1||/||T2|| : 0.9606
|
||
|
||
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 | | 0.485935 |
|
||
| 3 2 | 1 1 | 17 | | 0.485935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.199148 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.602286 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.145013 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.145013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.138551
|
||
|
||
Printed all double excitations greater than 0.144235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2031 %
|
||
|
||
Double Excitation Contribution : 11.7969 %
|
||
|
||
||T1||/||T2|| : 2.7344
|
||
|
||
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 | | 0.660253 |
|
||
| 3 2 | 1 1 | 17 | | -0.660253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.118413 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.118413 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.118413 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.118413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.187833
|
||
|
||
Printed all double excitations greater than 0.068693
|
||
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= 0.653608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644881 17.548117
|
||
2 0.651335 17.723736
|
||
3 0.654587 17.812212
|
||
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= 0.654587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644865 17.547683
|
||
2 0.651305 17.722916
|
||
3 0.654579 17.812012
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.744190240898305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.2230 %
|
||
|
||
Double Excitation Contribution : 40.7770 %
|
||
|
||
||T1||/||T2|| : 1.2051
|
||
|
||
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 | | -0.539214 |
|
||
| 3 2 | 1 1 | 17 | | -0.539214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.491429 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.149896 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.149896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.153913
|
||
|
||
Printed all double excitations greater than 0.127714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.4096 %
|
||
|
||
Double Excitation Contribution : 76.5904 %
|
||
|
||
||T1||/||T2|| : 0.5529
|
||
|
||
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 | | 0.337290 |
|
||
| 3 2 | 1 1 | 17 | | 0.337290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.245809 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.773324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
Printed all single excitations greater than 0.096767
|
||
|
||
Printed all double excitations greater than 0.175032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5719 %
|
||
|
||
Double Excitation Contribution : 11.4281 %
|
||
|
||
||T1||/||T2|| : 2.7840
|
||
|
||
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 | | 0.661645 |
|
||
| 3 2 | 1 1 | 17 | | -0.661645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.115331 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.115331 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.115331 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.115331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.188225
|
||
|
||
Printed all double excitations greater than 0.067611
|
||
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= 0.651305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644919 17.549131
|
||
2 0.651406 17.725669
|
||
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= 0.651406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644917 17.549087
|
||
2 0.651403 17.725584
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.747366399179555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.8097 %
|
||
|
||
Double Excitation Contribution : 40.1903 %
|
||
|
||
||T1||/||T2|| : 1.2199
|
||
|
||
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 | | -0.541916 |
|
||
| 3 2 | 1 1 | 17 | | -0.541916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.485733 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.149689 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.149689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9317
|
||
|
||
Printed all single excitations greater than 0.154674
|
||
|
||
Printed all double excitations greater than 0.126792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.8907 %
|
||
|
||
Double Excitation Contribution : 77.1093 %
|
||
|
||
||T1||/||T2|| : 0.5448
|
||
|
||
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 | | 0.333436 |
|
||
| 3 2 | 1 1 | 17 | | 0.333436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.246559 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.776493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
Printed all single excitations greater than 0.095689
|
||
|
||
Printed all double excitations greater than 0.175624
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.645024 17.552003
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.645024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.645023 17.551956
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.753747106755455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.9326 %
|
||
|
||
Double Excitation Contribution : 39.0674 %
|
||
|
||
||T1||/||T2|| : 1.2489
|
||
|
||
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 | | -0.547049 |
|
||
| 3 2 | 1 1 | 17 | | -0.547049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.474802 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.148900 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.148900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9318
|
||
|
||
Printed all single excitations greater than 0.156119
|
||
|
||
Printed all double excitations greater than 0.125008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.673208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5786345653 15.7454474722
|
||
2 0.6179711511 16.8158504237
|
||
3 0.6342590998 17.2590680545
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.820135074386201
|
||
@@ 4 2 -108.780798488520446
|
||
@@ 4 3 -108.764510539794358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0972 % / 96.0219 %
|
||
|
||
||T1||/||T2|| : 0.2009
|
||
|
||
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 | | -0.135987 |
|
||
| 3 2 | 1 1 | 17 | | -0.135987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473274 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.442284 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.442284 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.473274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
Printed all single excitations greater than 0.039400
|
||
|
||
|
||
Printed all double excitations greater than 0.196081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.5642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4839 % / 90.9519 %
|
||
|
||
||T1||/||T2|| : 0.3060
|
||
|
||
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 | | -0.204739 |
|
||
| 3 2 | 1 1 | 17 | | 0.204739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.686592 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.281178 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.282059 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.282059 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.281178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
|
||
Printed all single excitations greater than 0.058529
|
||
|
||
|
||
Printed all double excitations greater than 0.191244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.4719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4392 % / 57.0889 %
|
||
|
||
||T1||/||T2|| : 0.8592
|
||
|
||
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 | | 0.456436 |
|
||
| 3 2 | 1 1 | 17 | | -0.456436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.177764 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.375467 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.334616 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.227863 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.227863 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.334616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.130341
|
||
|
||
|
||
Printed all double excitations greater than 0.151695
|
||
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= 0.634259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579664 15.773463
|
||
2 0.619550 16.858802
|
||
3 0.635252 17.286099
|
||
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= 0.635252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579639 15.772775
|
||
2 0.619511 16.857744
|
||
3 0.635234 17.285599
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.763535556488392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0973 % / 95.9345 %
|
||
|
||
||T1||/||T2|| : 0.2033
|
||
|
||
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 | | -0.137553 |
|
||
| 3 2 | 1 1 | 17 | | -0.137553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473037 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441992 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441992 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.473037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
|
||
Printed all single excitations greater than 0.039841
|
||
|
||
|
||
Printed all double excitations greater than 0.195992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4777 % / 90.1321 %
|
||
|
||
||T1||/||T2|| : 0.3219
|
||
|
||
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 | | -0.214415 |
|
||
| 3 2 | 1 1 | 17 | | 0.214415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.677176 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.284955 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.283203 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.283203 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.284955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
|
||
Printed all single excitations greater than 0.061287
|
||
|
||
|
||
Printed all double excitations greater than 0.190378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.8043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4402 % / 55.7555 %
|
||
|
||
||T1||/||T2|| : 0.8829
|
||
|
||
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 | | 0.463615 |
|
||
| 3 2 | 1 1 | 17 | | -0.463615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.176812 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.378201 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.328703 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.221255 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.221255 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.328703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.132370
|
||
|
||
|
||
Printed all double excitations greater than 0.149928
|
||
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= 0.619511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580048 15.783896
|
||
2 0.620133 16.874672
|
||
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= 0.620133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580032 15.783469
|
||
2 0.620110 16.874060
|
||
|
||
Converged root to diff. 0.000022 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.778659340688293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0974 % / 95.9017 %
|
||
|
||
||T1||/||T2|| : 0.2041
|
||
|
||
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 | | -0.138135 |
|
||
| 3 2 | 1 1 | 17 | | -0.138135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472974 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441852 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441852 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.472974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
|
||
Printed all single excitations greater than 0.040005
|
||
|
||
|
||
Printed all double excitations greater than 0.195958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4750 % / 89.7695 %
|
||
|
||
||T1||/||T2|| : 0.3288
|
||
|
||
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 | | -0.218559 |
|
||
| 3 2 | 1 1 | 17 | | 0.218559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.673024 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.286572 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.283732 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.283732 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.286572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9347
|
||
|
||
|
||
Printed all single excitations greater than 0.062468
|
||
|
||
|
||
Printed all double excitations greater than 0.189994
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581057 15.811367
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581032 15.810680
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.817737835819614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0975 % / 95.8101 %
|
||
|
||
||T1||/||T2|| : 0.2066
|
||
|
||
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 | | -0.139749 |
|
||
| 3 2 | 1 1 | 17 | | -0.139749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472736 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441546 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441546 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.472736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
|
||
Printed all single excitations greater than 0.040459
|
||
|
||
|
||
Printed all double excitations greater than 0.195865
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.595665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3340429850 9.0897720077
|
||
2 0.5034505090 13.6995852315
|
||
3 0.5885803822 16.0160869183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.064726654628558
|
||
@@ 5 2 -108.895319130623236
|
||
@@ 5 3 -108.810189257446282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0898 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 | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.678999 |
|
||
| 7 3 | 1 1 | 73 | | 0.678999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067323 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047288 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067323 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
Printed all double excitations greater than 0.040832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8402 %
|
||
|
||
Double Excitation Contribution : 4.1598 %
|
||
|
||
||T1||/||T2|| : 4.8000
|
||
|
||
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 | | 0.216733 |
|
||
| 6 2 | 1 1 | 57 | | 0.648517 |
|
||
| 7 3 | 1 1 | 73 | | 0.648517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.053315 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049216 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053315 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.195796
|
||
|
||
Printed all double excitations greater than 0.040791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3737 %
|
||
|
||
Double Excitation Contribution : 7.6263 %
|
||
|
||
||T1||/||T2|| : 3.4803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.943324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079804 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.056790 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.099787 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.099787 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056590 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.192222
|
||
|
||
Printed all double excitations greater than 0.055231
|
||
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= 0.588580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334100 9.091319
|
||
2 0.503594 13.703478
|
||
3 0.588602 16.016667
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.810167956063097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0913 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 | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.678999 |
|
||
| 7 3 | 1 1 | 73 | | 0.678999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067323 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047288 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067323 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
Printed all double excitations greater than 0.040832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8412 %
|
||
|
||
Double Excitation Contribution : 4.1588 %
|
||
|
||
||T1||/||T2|| : 4.8006
|
||
|
||
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 | | 0.216865 |
|
||
| 6 2 | 1 1 | 57 | | 0.648481 |
|
||
| 7 3 | 1 1 | 73 | | 0.648481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.053288 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049205 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053288 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.195797
|
||
|
||
Printed all double excitations greater than 0.040786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3788 %
|
||
|
||
Double Excitation Contribution : 7.6212 %
|
||
|
||
||T1||/||T2|| : 3.4816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.943353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079764 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.056763 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.099748 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.099748 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056576 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.192228
|
||
|
||
Printed all double excitations greater than 0.055213
|
||
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= 0.503594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334791 9.110114
|
||
2 0.505211 13.747501
|
||
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= 0.505211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334778 9.109786
|
||
2 0.505184 13.746755
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.893585688318041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8496 %
|
||
|
||
Double Excitation Contribution : 4.1504 %
|
||
|
||
||T1||/||T2|| : 4.8056
|
||
|
||
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 | | -0.679019 |
|
||
| 7 3 | 1 1 | 73 | | 0.679019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.066790 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047144 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.066790 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195806
|
||
|
||
Printed all double excitations greater than 0.040745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8465 %
|
||
|
||
Double Excitation Contribution : 4.1535 %
|
||
|
||
||T1||/||T2|| : 4.8037
|
||
|
||
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 | | 0.219022 |
|
||
| 6 2 | 1 1 | 57 | | 0.647926 |
|
||
| 7 3 | 1 1 | 73 | | 0.647926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.052927 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049098 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.052927 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.195802
|
||
|
||
Printed all double excitations greater than 0.040760
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.334778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.336021 9.143598
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.336021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.336013 9.143378
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.062756676330793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8789 %
|
||
|
||
Double Excitation Contribution : 4.1211 %
|
||
|
||
||T1||/||T2|| : 4.8234
|
||
|
||
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 | | -0.679054 |
|
||
| 7 3 | 1 1 | 73 | | 0.679054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065922 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.046908 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065922 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.046908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195836
|
||
|
||
Printed all double excitations greater than 0.040601
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.573874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2371513378 6.4532161688
|
||
2 0.2807748451 7.6402721876
|
||
3 0.5669263679 15.4268512159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.161618301836825
|
||
@@ 5 2 -109.117994794497292
|
||
@@ 5 3 -108.831843271731117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1686 % / 0.5008 %
|
||
|
||
||T1||/||T2|| : 12.1815
|
||
|
||
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 | | 0.679770 |
|
||
| 7 3 | 1 1 | 73 | | 0.679770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003322 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003322 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004314 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003545 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004314 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003545 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010988 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005673 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008260 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005087 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004155 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004461 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003461 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003479 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005675 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003852 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003351 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003461 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003852 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003479 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005675 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003351 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008260 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009371 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004159 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005087 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006728 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005631 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003891 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003414 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005142 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010988 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005673 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004155 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004461 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003567 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004353 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004319 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007649 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003674 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007649 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009968 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003354 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004643 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004790 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009968 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004643 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004790 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004094 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004204 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004085 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004613 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009163 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004083 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005063 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003427 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004103 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011872 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004305 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010397 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006836 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010397 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006836 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006713 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003819 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004241 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003567 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004353 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004319 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009968 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004643 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004085 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004613 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007649 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003674 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004790 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009968 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003354 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004643 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004790 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004094 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004204 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007649 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010397 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006836 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005063 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003427 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006713 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003819 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004103 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011872 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004305 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010397 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006836 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009163 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004083 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004241 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003461 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003461 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009371 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004159 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005142 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006728 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005631 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003891 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1172 % / 0.5954 %
|
||
|
||
||T1||/||T2|| : 11.8042
|
||
|
||
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 | | 0.684275 |
|
||
| 7 3 | 1 1 | 73 | | -0.684275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004361 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003490 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004361 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003490 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010805 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005383 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004284 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012335 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005881 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006766 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005039 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009281 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007159 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004204 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005037 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004201 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003796 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004146 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003476 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005401 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003625 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003625 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003476 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005401 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005727 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004284 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004186 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012335 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004942 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005881 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009281 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007159 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005037 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004201 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003796 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004146 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006766 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010805 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005383 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005039 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004204 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003680 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004225 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004408 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007453 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003689 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004083 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010110 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003392 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004893 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004822 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004282 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004932 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004218 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004327 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004572 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004486 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009477 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004104 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005020 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005567 |
|
||
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003377 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004547 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.012239 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004327 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010261 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006770 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003403 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004239 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003680 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004225 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004408 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004282 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004572 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004486 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007453 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003689 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004083 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010110 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003392 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004893 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004822 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004932 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004218 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004327 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003403 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005020 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005567 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003377 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004547 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.012239 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004327 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010261 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006770 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009477 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004104 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004239 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004732 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005438 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003428 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004429 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005839 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005740 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004360 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006200 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004272 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004732 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005438 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003428 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004429 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005727 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005839 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004186 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004942 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005740 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004360 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006200 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199286
|
||
|
||
|
||
Printed all double excitations greater than 0.003377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4335 % / 1.8347 %
|
||
|
||
||T1||/||T2|| : 6.5641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.948791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048048 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048048 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.030915 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.030915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.197719
|
||
|
||
|
||
Printed all double excitations greater than 0.030121
|
||
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= 0.566926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.237173 6.453809
|
||
2 0.280818 7.641455
|
||
3 0.566944 15.427326
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.831825808619769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1686 % / 0.5008 %
|
||
|
||
||T1||/||T2|| : 12.1815
|
||
|
||
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 | | 0.679770 |
|
||
| 7 3 | 1 1 | 73 | | 0.679770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003322 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003322 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004314 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003545 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004314 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003545 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010988 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005673 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008260 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005087 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004155 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004461 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003461 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003479 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005675 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003852 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003351 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003461 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003852 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003479 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005675 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003351 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008260 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009371 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004159 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005087 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006728 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005631 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003891 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003414 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005142 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010988 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005673 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004155 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004461 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003567 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004353 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004319 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007649 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003674 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007649 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009968 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003354 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004643 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004790 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009968 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004643 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004790 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004094 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004204 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004084 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004613 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009162 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004083 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005063 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003427 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004103 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011872 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004305 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010397 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006836 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010397 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006836 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006713 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003819 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004241 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003567 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004353 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004319 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009968 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004643 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004084 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004613 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007649 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003674 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004790 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009968 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003354 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004643 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004790 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004094 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004204 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007649 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010397 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006836 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005063 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003427 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006713 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003819 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004103 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011872 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004305 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010397 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006836 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009162 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004083 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004241 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003461 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003461 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009371 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004159 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005142 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006728 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005631 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003891 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1171 % / 0.5952 %
|
||
|
||
||T1||/||T2|| : 11.8060
|
||
|
||
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 | | 0.684275 |
|
||
| 7 3 | 1 1 | 73 | | -0.684275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004360 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003490 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004360 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003490 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010800 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005382 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004284 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012337 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005882 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006766 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005035 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009279 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007159 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004203 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005037 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004201 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003796 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004146 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003479 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005401 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003626 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003626 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003479 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005401 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005725 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004284 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004183 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012337 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004940 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005882 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009279 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007159 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005037 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004201 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003796 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004146 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006766 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010800 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005382 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005035 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004203 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003680 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004225 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004407 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007451 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003688 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004082 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010108 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003392 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004892 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004822 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004282 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004930 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004216 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004327 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004577 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004485 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009473 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004103 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005020 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005567 |
|
||
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003377 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004541 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.012233 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004326 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010257 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006770 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003403 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004239 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003680 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004225 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004407 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004282 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004577 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004485 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007451 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003688 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004082 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010108 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003392 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004892 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004822 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004930 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004216 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004327 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003403 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005020 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005567 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003377 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004541 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.012233 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004326 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010257 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006770 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009473 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004103 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004239 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004731 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005436 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003428 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004427 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005836 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005739 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004359 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006197 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004272 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004731 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005436 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003428 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004427 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005725 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005836 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004183 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004940 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005739 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004359 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006197 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199286
|
||
|
||
|
||
Printed all double excitations greater than 0.003376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4332 % / 1.8336 %
|
||
|
||
||T1||/||T2|| : 6.5662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.948814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048027 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048027 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.030907 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.030907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.197720
|
||
|
||
|
||
Printed all double excitations greater than 0.030112
|
||
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= 0.280818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238143 6.480191
|
||
2 0.282301 7.681801
|
||
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= 0.282301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238139 6.480090
|
||
2 0.282295 7.681634
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.116474794162556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1677 % / 0.4960 %
|
||
|
||
||T1||/||T2|| : 12.2337
|
||
|
||
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 | | 0.679620 |
|
||
| 7 3 | 1 1 | 73 | | 0.679620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003331 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003331 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004302 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003545 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004302 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003545 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010861 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005625 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008135 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005036 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004093 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004434 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003453 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003431 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005611 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003752 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003333 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003453 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003752 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003431 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005611 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003333 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008135 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009374 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004195 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005036 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006661 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005598 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003871 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003399 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005166 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010861 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005625 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004093 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004434 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003563 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004342 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004316 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007596 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003663 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007596 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009923 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003342 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004637 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004783 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009923 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004637 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004783 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005316 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004062 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004192 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004044 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004554 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009061 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004048 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005057 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003431 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004021 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011780 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004278 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010353 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006827 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010353 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006827 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006687 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003815 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003262 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004229 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003563 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004342 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004316 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009923 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004637 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004044 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004554 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007596 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003663 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004783 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009923 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003342 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004637 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004783 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005316 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004062 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004192 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007596 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010353 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006827 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005057 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003431 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006687 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003815 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003262 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004021 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011780 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004278 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010353 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006827 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009061 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004048 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004229 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003453 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003453 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009374 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004195 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005166 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006661 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005598 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003871 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.003259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1159 % / 0.5918 %
|
||
|
||
||T1||/||T2|| : 11.8448
|
||
|
||
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 | | 0.684154 |
|
||
| 7 3 | 1 1 | 73 | | -0.684154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004354 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003492 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004354 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003492 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010673 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005331 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004402 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012402 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005974 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006823 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004972 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009218 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007140 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004170 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005021 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004191 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003776 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004128 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003428 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005340 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003565 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003565 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003428 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005340 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005601 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004402 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004143 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012402 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004877 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005974 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009218 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007140 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005021 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004191 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003776 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004128 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006823 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010673 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005331 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004972 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004170 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003676 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004216 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004406 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007394 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003680 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004081 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010060 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003383 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004887 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004815 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004273 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004902 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004186 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004316 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004538 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004437 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009386 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004074 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005017 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005554 |
|
||
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003376 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004452 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.012150 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004301 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010205 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006759 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003394 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004224 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003676 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004216 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004406 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004273 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004538 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004437 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007394 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003680 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004081 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010060 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003383 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004887 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004815 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004902 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004186 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004316 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003394 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005017 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005554 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003376 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004452 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.012150 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004301 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010205 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006759 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009386 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004074 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004224 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004711 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005413 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003424 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004394 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005778 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005733 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004335 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006168 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004265 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004711 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005413 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003424 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004394 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005601 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005778 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004143 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004877 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005733 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004335 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006168 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003365
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238278 6.483861
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238277 6.483852
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.160492469738244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1675 % / 0.4954 %
|
||
|
||
||T1||/||T2|| : 12.2417
|
||
|
||
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 | | 0.679612 |
|
||
| 7 3 | 1 1 | 73 | | 0.679612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003332 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003332 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004301 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003544 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004301 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003544 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010842 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005617 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008116 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005028 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004089 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004429 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003450 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003425 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005602 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003742 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003331 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003450 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003742 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003425 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005602 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003331 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008116 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009373 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004199 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005028 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006647 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005592 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003867 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003395 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005170 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010842 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005617 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004089 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004429 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003562 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004339 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004316 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007590 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003662 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007590 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009916 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003341 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004636 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004782 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009916 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004636 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004782 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005310 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004058 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004190 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004039 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004548 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009050 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004044 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005056 |
|
||
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003431 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004012 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011771 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004274 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010347 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006826 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010347 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006826 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006680 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003813 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003260 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004226 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003562 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004339 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004316 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009916 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004636 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004039 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004548 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007590 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003662 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004782 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009916 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003341 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004636 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004782 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005310 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004058 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004190 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007590 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010347 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006826 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005056 |
|
||
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003431 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006680 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003813 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003260 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004012 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011771 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004274 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010347 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006826 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009050 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004044 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004226 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003450 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003450 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009373 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004199 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005170 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006647 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005592 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003867 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.003257
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.761809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3116510663 8.4804569032
|
||
2 0.6256279181 17.0242016528
|
||
3 0.7508366852 20.4313055200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.087118573387301
|
||
@@ 6 2 -108.773141721505667
|
||
@@ 6 3 -108.647932954436357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3329 %
|
||
|
||
Double Excitation Contribution : 7.6671 %
|
||
|
||
||T1||/||T2|| : 3.4703
|
||
|
||
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 | | 0.939730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056765 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161524 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.102291 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.192180
|
||
|
||
Printed all double excitations greater than 0.055379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9104 %
|
||
|
||
Double Excitation Contribution : 6.0896 %
|
||
|
||
||T1||/||T2|| : 3.9270
|
||
|
||
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 | | 0.956602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.062616 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056072 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065249 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054513 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050911 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193815
|
||
|
||
Printed all double excitations greater than 0.049354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6221 %
|
||
|
||
Double Excitation Contribution : 20.3779 %
|
||
|
||
||T1||/||T2|| : 1.9767
|
||
|
||
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 | | -0.574038 |
|
||
| 6 1 | 1 1 | 1 | | -0.228084 |
|
||
| 6 1 | 2 2 | 18 | | 0.633250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.281192 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.099175 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.191186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.178462
|
||
|
||
Printed all double excitations greater than 0.090284
|
||
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= 0.750837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311689 8.481481
|
||
2 0.625728 17.026919
|
||
3 0.750935 20.433989
|
||
|
||
Converged root to diff. -0.000099 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.647834335250607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3417 %
|
||
|
||
Double Excitation Contribution : 7.6583 %
|
||
|
||
||T1||/||T2|| : 3.4724
|
||
|
||
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 | | 0.939776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056741 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161408 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.102220 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.192189
|
||
|
||
Printed all double excitations greater than 0.055347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9163 %
|
||
|
||
Double Excitation Contribution : 6.0837 %
|
||
|
||
||T1||/||T2|| : 3.9291
|
||
|
||
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 | | 0.956632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.062591 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056020 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065218 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054462 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050871 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193821
|
||
|
||
Printed all double excitations greater than 0.049330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8938 %
|
||
|
||
Double Excitation Contribution : 20.1062 %
|
||
|
||
||T1||/||T2|| : 1.9934
|
||
|
||
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 | | -0.573461 |
|
||
| 6 1 | 1 1 | 1 | | -0.226387 |
|
||
| 6 1 | 2 2 | 18 | | 0.636446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.278537 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.098360 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.189088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.178767
|
||
|
||
Printed all double excitations greater than 0.089680
|
||
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= 0.625728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312094 8.492500
|
||
2 0.626785 17.055698
|
||
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= 0.626785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312091 8.492423
|
||
2 0.626778 17.055496
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.771991691627775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4363 %
|
||
|
||
Double Excitation Contribution : 7.5637 %
|
||
|
||
||T1||/||T2|| : 3.4959
|
||
|
||
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 | | 0.940266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056476 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.160182 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101325 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.192288
|
||
|
||
Printed all double excitations greater than 0.055004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9892 %
|
||
|
||
Double Excitation Contribution : 6.0108 %
|
||
|
||
||T1||/||T2|| : 3.9543
|
||
|
||
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 | | 0.956983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.062258 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.055445 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064888 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.053662 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050471 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.193896
|
||
|
||
Printed all double excitations greater than 0.049034
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.312091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313037 8.518161
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313034 8.518102
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.085735153009693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6315 %
|
||
|
||
Double Excitation Contribution : 7.3685 %
|
||
|
||
||T1||/||T2|| : 3.5456
|
||
|
||
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 | | 0.941267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.055891 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.157640 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.099511 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.192490
|
||
|
||
Printed all double excitations greater than 0.054290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.745155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2650823495 7.2132576605
|
||
2 0.6142042704 16.7133483853
|
||
3 0.7189814265 19.5644798354
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.133687290102046
|
||
@@ 6 2 -108.784565369234841
|
||
@@ 6 3 -108.679788213170255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3078 % / 1.3318 %
|
||
|
||
||T1||/||T2|| : 7.7453
|
||
|
||
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 | | 0.965898 |
|
||
| 6 1 | 2 2 | 18 | | 0.210268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033488 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058909 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031905 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3476 % / 1.4467 %
|
||
|
||
||T1||/||T2|| : 7.3981
|
||
|
||
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 | | 0.964741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030737 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027738 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029356 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198198
|
||
|
||
|
||
Printed all double excitations greater than 0.026790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.0572 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0410 % / 44.9018 %
|
||
|
||
||T1||/||T2|| : 0.9240
|
||
|
||
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 | | -0.571018 |
|
||
| 6 1 | 1 1 | 1 | | 0.188837 |
|
||
| 6 1 | 2 2 | 18 | | 0.260207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.406601 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.278105 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.442014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9314
|
||
|
||
|
||
Printed all single excitations greater than 0.135731
|
||
|
||
|
||
Printed all double excitations greater than 0.146892
|
||
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= 0.718981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265175 7.215770
|
||
2 0.614425 16.719367
|
||
3 0.719744 19.585237
|
||
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= 0.719744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265174 7.215740
|
||
2 0.614421 16.719248
|
||
3 0.719731 19.584874
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.679038731837437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3072 % / 1.3294 %
|
||
|
||
||T1||/||T2|| : 7.7524
|
||
|
||
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 | | 0.965911 |
|
||
| 6 1 | 2 2 | 18 | | 0.210290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033461 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058838 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031865 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198357
|
||
|
||
|
||
Printed all double excitations greater than 0.025586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3467 % / 1.4429 %
|
||
|
||
||T1||/||T2|| : 7.4081
|
||
|
||
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 | | 0.964747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030635 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027676 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029296 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198202
|
||
|
||
|
||
Printed all double excitations greater than 0.026755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.5240 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7362 % / 43.7398 %
|
||
|
||
||T1||/||T2|| : 0.9516
|
||
|
||
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 | | -0.579098 |
|
||
| 6 1 | 1 1 | 1 | | 0.186728 |
|
||
| 6 1 | 2 2 | 18 | | 0.271186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.400840 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.273206 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.435467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9320
|
||
|
||
|
||
Printed all single excitations greater than 0.137875
|
||
|
||
|
||
Printed all double excitations greater than 0.144881
|
||
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= 0.614421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265541 7.225750
|
||
2 0.615260 16.742063
|
||
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= 0.615260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265540 7.225719
|
||
2 0.615255 16.741945
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.783514456351142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3048 % / 1.3178 %
|
||
|
||
||T1||/||T2|| : 7.7865
|
||
|
||
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 | | 0.965975 |
|
||
| 6 1 | 2 2 | 18 | | 0.210337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033334 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058460 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031644 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3431 % / 1.4242 %
|
||
|
||
||T1||/||T2|| : 7.4555
|
||
|
||
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 | | 0.964753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030089 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027440 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.028938 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026588
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266634 7.255494
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266633 7.255460
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.132136399265278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 1.2862 %
|
||
|
||
||T1||/||T2|| : 7.8818
|
||
|
||
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 | | 0.966156 |
|
||
| 6 1 | 2 2 | 18 | | 0.210453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032982 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057441 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031069 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.761809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3116510663 8.4804569032
|
||
2 0.6256279181 17.0242016528
|
||
3 0.7508366852 20.4313055199
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.087118573387301
|
||
@@ 7 2 -108.773141721505638
|
||
@@ 7 3 -108.647932954436428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3329 %
|
||
|
||
Double Excitation Contribution : 7.6671 %
|
||
|
||
||T1||/||T2|| : 3.4703
|
||
|
||
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 | | 0.939730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056765 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.102291 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161524 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.192180
|
||
|
||
Printed all double excitations greater than 0.055379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9104 %
|
||
|
||
Double Excitation Contribution : 6.0896 %
|
||
|
||
||T1||/||T2|| : 3.9270
|
||
|
||
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 | | 0.956602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.062616 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054513 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050911 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056072 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060949 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193815
|
||
|
||
Printed all double excitations greater than 0.049354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6221 %
|
||
|
||
Double Excitation Contribution : 20.3779 %
|
||
|
||
||T1||/||T2|| : 1.9767
|
||
|
||
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 | | -0.574038 |
|
||
| 7 1 | 1 1 | 1 | | -0.228084 |
|
||
| 7 1 | 2 2 | 18 | | 0.633250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.099175 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.281192 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.191186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.178462
|
||
|
||
Printed all double excitations greater than 0.090284
|
||
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= 0.750837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311689 8.481481
|
||
2 0.625728 17.026919
|
||
3 0.750935 20.433989
|
||
|
||
Converged root to diff. -0.000099 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.647834335250664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3417 %
|
||
|
||
Double Excitation Contribution : 7.6583 %
|
||
|
||
||T1||/||T2|| : 3.4724
|
||
|
||
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 | | 0.939776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056741 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.102220 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161408 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.192189
|
||
|
||
Printed all double excitations greater than 0.055347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9163 %
|
||
|
||
Double Excitation Contribution : 6.0837 %
|
||
|
||
||T1||/||T2|| : 3.9291
|
||
|
||
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 | | 0.956632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.062591 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054462 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050871 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056020 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060899 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193821
|
||
|
||
Printed all double excitations greater than 0.049330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8938 %
|
||
|
||
Double Excitation Contribution : 20.1062 %
|
||
|
||
||T1||/||T2|| : 1.9934
|
||
|
||
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 | | -0.573461 |
|
||
| 7 1 | 1 1 | 1 | | -0.226387 |
|
||
| 7 1 | 2 2 | 18 | | 0.636446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.098360 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.278537 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.189088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.178767
|
||
|
||
Printed all double excitations greater than 0.089680
|
||
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= 0.625728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312094 8.492500
|
||
2 0.626785 17.055698
|
||
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= 0.626785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312091 8.492423
|
||
2 0.626778 17.055496
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.771991691627747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4363 %
|
||
|
||
Double Excitation Contribution : 7.5637 %
|
||
|
||
||T1||/||T2|| : 3.4959
|
||
|
||
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 | | 0.940266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056476 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101325 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.160182 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.192288
|
||
|
||
Printed all double excitations greater than 0.055004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9892 %
|
||
|
||
Double Excitation Contribution : 6.0108 %
|
||
|
||
||T1||/||T2|| : 3.9543
|
||
|
||
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 | | 0.956983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.062258 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.053662 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050471 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.055445 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060350 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.193896
|
||
|
||
Printed all double excitations greater than 0.049034
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.312091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313037 8.518161
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313034 8.518102
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.085735153009693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6315 %
|
||
|
||
Double Excitation Contribution : 7.3685 %
|
||
|
||
||T1||/||T2|| : 3.5456
|
||
|
||
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 | | 0.941267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.055891 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.099511 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.157640 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.192490
|
||
|
||
Printed all double excitations greater than 0.054290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.745155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2650823495 7.2132576605
|
||
2 0.6142042704 16.7133483853
|
||
3 0.7189814265 19.5644798354
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.133687290102046
|
||
@@ 7 2 -108.784565369234826
|
||
@@ 7 3 -108.679788213170255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3078 % / 1.3318 %
|
||
|
||
||T1||/||T2|| : 7.7453
|
||
|
||
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 | | 0.965898 |
|
||
| 7 1 | 2 2 | 18 | | 0.210268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031905 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058909 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033488 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3476 % / 1.4467 %
|
||
|
||
||T1||/||T2|| : 7.3981
|
||
|
||
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 | | 0.964741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030737 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029356 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027738 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198198
|
||
|
||
|
||
Printed all double excitations greater than 0.026790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.0572 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0410 % / 44.9018 %
|
||
|
||
||T1||/||T2|| : 0.9240
|
||
|
||
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 | | -0.571018 |
|
||
| 7 1 | 1 1 | 1 | | 0.188837 |
|
||
| 7 1 | 2 2 | 18 | | 0.260207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.278105 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.406601 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.442014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9314
|
||
|
||
|
||
Printed all single excitations greater than 0.135731
|
||
|
||
|
||
Printed all double excitations greater than 0.146892
|
||
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= 0.718981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265175 7.215770
|
||
2 0.614425 16.719367
|
||
3 0.719744 19.585237
|
||
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= 0.719744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265174 7.215740
|
||
2 0.614421 16.719248
|
||
3 0.719731 19.584874
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.679038731837437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3072 % / 1.3294 %
|
||
|
||
||T1||/||T2|| : 7.7524
|
||
|
||
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 | | 0.965911 |
|
||
| 7 1 | 2 2 | 18 | | 0.210290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031865 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058838 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033461 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198357
|
||
|
||
|
||
Printed all double excitations greater than 0.025586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3467 % / 1.4429 %
|
||
|
||
||T1||/||T2|| : 7.4081
|
||
|
||
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 | | 0.964747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030635 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029296 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027676 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198202
|
||
|
||
|
||
Printed all double excitations greater than 0.026755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.5240 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7362 % / 43.7398 %
|
||
|
||
||T1||/||T2|| : 0.9516
|
||
|
||
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 | | -0.579098 |
|
||
| 7 1 | 1 1 | 1 | | 0.186728 |
|
||
| 7 1 | 2 2 | 18 | | 0.271186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.273206 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.400840 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.435467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9320
|
||
|
||
|
||
Printed all single excitations greater than 0.137875
|
||
|
||
|
||
Printed all double excitations greater than 0.144881
|
||
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= 0.614421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265541 7.225750
|
||
2 0.615260 16.742063
|
||
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= 0.615260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265540 7.225719
|
||
2 0.615255 16.741945
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.783514456351114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3048 % / 1.3178 %
|
||
|
||
||T1||/||T2|| : 7.7865
|
||
|
||
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 | | 0.965975 |
|
||
| 7 1 | 2 2 | 18 | | 0.210337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031644 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058460 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033334 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3431 % / 1.4242 %
|
||
|
||
||T1||/||T2|| : 7.4555
|
||
|
||
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 | | 0.964753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030089 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.028938 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027440 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026588
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266634 7.255494
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266633 7.255460
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.132136399265292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 1.2862 %
|
||
|
||
||T1||/||T2|| : 7.8818
|
||
|
||
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 | | 0.966156 |
|
||
| 7 1 | 2 2 | 18 | | 0.210453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031069 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057441 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032982 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.805187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3162728028 8.6062207519
|
||
2 0.3320888614 9.0365976006
|
||
3 0.7892924258 21.4777394538
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.082496836846445
|
||
@@ 8 2 -109.066680778192634
|
||
@@ 8 3 -108.609477213789489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2507 %
|
||
|
||
Double Excitation Contribution : 2.7493 %
|
||
|
||
||T1||/||T2|| : 5.9476
|
||
|
||
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 | | 0.681583 |
|
||
| 7 2 | 1 1 | 17 | | -0.681583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008443 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008443 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010661 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006859 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009023 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018735 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.012916 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011375 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007446 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008941 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006773 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008191 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011781 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020423 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012734 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009780 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012315 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008585 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011604 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008126 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018735 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.012916 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011375 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007446 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012315 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008585 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008941 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006773 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008191 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011604 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008126 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010661 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006859 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009023 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011781 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020423 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012734 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009780 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007528 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008280 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008745 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019819 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009585 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008185 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015168 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008185 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009362 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019819 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009585 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009362 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009438 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008705 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008973 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015168 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011074 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006724 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011074 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006724 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020988 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020988 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013685 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013685 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009087 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007528 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008280 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008745 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015168 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008185 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015168 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008185 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019819 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009585 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009362 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019819 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009585 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009362 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009438 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008705 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008973 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020988 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011074 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006724 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011074 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006724 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020988 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013685 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013685 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009087 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010661 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006859 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008919 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009753 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009021 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014311 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008956 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007392 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008594 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.009023 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010739 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012315 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010902 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006864 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008392 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008585 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.006736 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017261 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011648 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010661 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006859 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.006736 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017261 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008956 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011648 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009021 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008594 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.009023 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008919 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010739 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012315 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010902 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006864 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008392 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008585 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009753 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014311 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.197232
|
||
|
||
Printed all double excitations greater than 0.006632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7854 %
|
||
|
||
Double Excitation Contribution : 4.2146 %
|
||
|
||
||T1||/||T2|| : 4.7673
|
||
|
||
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 | | 0.678948 |
|
||
| 7 2 | 1 1 | 17 | | 0.678948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.068778 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.047635 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.068778 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.047635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.195740
|
||
|
||
Printed all double excitations greater than 0.041059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1356 %
|
||
|
||
Double Excitation Contribution : 10.8644 %
|
||
|
||
||T1||/||T2|| : 2.8643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.651632 |
|
||
| 7 2 | 2 1 | 18 | | 0.651749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.078276 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.078286 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.068168 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.068178 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.095170 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.069393 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.075013 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.075002 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.069378 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.095159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.188823
|
||
|
||
Printed all double excitations greater than 0.065922
|
||
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= 0.789292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316420 8.610221
|
||
2 0.332252 9.041034
|
||
3 0.789445 21.481893
|
||
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= 0.789445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316418 8.610185
|
||
2 0.332250 9.040994
|
||
3 0.789444 21.481857
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.609325892666206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2510 %
|
||
|
||
Double Excitation Contribution : 2.7490 %
|
||
|
||
||T1||/||T2|| : 5.9479
|
||
|
||
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 | | 0.681579 |
|
||
| 7 2 | 1 1 | 17 | | -0.681579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008444 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008444 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010659 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006859 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009020 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018737 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.012929 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011383 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007454 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008940 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006777 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008191 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011784 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020432 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012740 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009787 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012313 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008584 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011602 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008126 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018737 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.012929 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011383 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007454 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012313 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008584 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008940 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006777 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008191 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011602 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008126 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010659 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006859 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009020 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011784 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020432 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012740 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009787 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007528 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008279 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008745 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019815 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009585 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008186 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015163 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008186 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009361 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019815 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009585 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009361 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009435 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008701 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008972 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015163 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011074 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006723 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011074 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006723 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020984 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020984 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013685 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013685 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009084 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007528 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008279 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008745 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015163 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008186 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015163 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008186 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019815 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009585 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009361 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019815 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009585 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009361 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009435 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008701 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008972 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020984 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011074 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006723 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011074 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006723 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020984 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013685 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013685 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009084 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010659 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006859 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008928 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009767 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009019 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014303 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008954 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007390 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008584 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.009020 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010728 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012313 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010892 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006862 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008387 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008584 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.006715 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017270 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011641 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010659 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006859 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.006715 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017270 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008954 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011641 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009019 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008584 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.009020 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008928 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010728 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012313 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010892 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006862 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008387 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008584 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009767 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014303 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.197232
|
||
|
||
Printed all double excitations greater than 0.006632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7887 %
|
||
|
||
Double Excitation Contribution : 4.2113 %
|
||
|
||
||T1||/||T2|| : 4.7692
|
||
|
||
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 | | 0.678950 |
|
||
| 7 2 | 1 1 | 17 | | 0.678950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.068682 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.047599 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.068682 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.047599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.195743
|
||
|
||
Printed all double excitations greater than 0.041043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1670 %
|
||
|
||
Double Excitation Contribution : 10.8330 %
|
||
|
||
||T1||/||T2|| : 2.8690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.651744 |
|
||
| 7 2 | 2 1 | 18 | | 0.651856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.078200 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.078210 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.067978 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.067988 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.094987 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.069183 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.074907 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.074895 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.069170 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.094975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.188857
|
||
|
||
Printed all double excitations greater than 0.065827
|
||
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= 0.332250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319867 8.704025
|
||
2 0.336039 9.144075
|
||
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= 0.336039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319845 8.703420
|
||
2 0.336014 9.143405
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.062755660931728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2586 %
|
||
|
||
Double Excitation Contribution : 2.7414 %
|
||
|
||
||T1||/||T2|| : 5.9563
|
||
|
||
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 | | 0.681379 |
|
||
| 7 2 | 1 1 | 17 | | -0.681379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008439 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008439 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006638 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006638 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010604 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006851 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008923 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018905 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013202 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011612 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011152 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007614 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008931 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006829 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008208 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011915 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020586 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012915 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011152 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009912 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012240 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008563 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011608 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008160 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018905 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013202 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011612 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011152 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007614 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012240 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008563 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008931 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006829 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008208 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011608 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008160 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010604 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006851 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008923 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011915 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020586 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012915 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011152 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009912 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007521 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008244 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008744 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019702 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009574 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008188 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015003 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008188 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009349 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019702 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009574 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009349 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009345 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008588 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008916 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015003 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011053 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006724 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011053 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006724 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020860 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020860 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013666 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013666 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009036 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007521 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008244 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008744 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015003 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008188 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015003 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008188 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019702 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009574 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009349 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019702 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009574 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009349 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009345 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008588 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008916 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020860 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011053 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006724 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011053 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006724 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020860 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013666 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013666 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009036 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010604 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006851 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011152 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009092 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010090 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008976 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014144 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008927 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007365 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008306 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008923 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011152 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006794 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010425 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012240 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010661 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006808 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008288 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008563 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017474 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011466 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010604 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006851 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011152 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006794 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017474 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008927 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011466 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008976 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008306 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008923 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011152 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009092 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010425 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012240 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010661 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006808 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008288 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008563 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010090 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014144 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.197240
|
||
|
||
Printed all double excitations greater than 0.006623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8793 %
|
||
|
||
Double Excitation Contribution : 4.1207 %
|
||
|
||
||T1||/||T2|| : 4.8237
|
||
|
||
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 | | 0.679054 |
|
||
| 7 2 | 1 1 | 17 | | 0.679054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065907 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.046910 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065907 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.046910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195836
|
||
|
||
Printed all double excitations greater than 0.040599
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319942 8.706071
|
||
|
||
Converged root to diff. -0.000097 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.078827425679265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2587 %
|
||
|
||
Double Excitation Contribution : 2.7413 %
|
||
|
||
||T1||/||T2|| : 5.9565
|
||
|
||
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 | | 0.681376 |
|
||
| 7 2 | 1 1 | 17 | | -0.681376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008441 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008441 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006638 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006638 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010603 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006851 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008923 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018910 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013203 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011615 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011152 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007618 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008931 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006831 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008208 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011918 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020587 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012918 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011152 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009915 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012240 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008562 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011608 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008159 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018910 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013203 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011615 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011152 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007618 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012240 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008562 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008931 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006831 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008208 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011608 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008159 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010603 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006851 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008923 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011918 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020587 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012918 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011152 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009915 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007521 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008243 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008745 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019700 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009574 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008189 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015001 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008189 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009349 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019700 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009574 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009349 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009343 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008585 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008915 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015001 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011052 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006723 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011052 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006723 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020860 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020860 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013667 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013667 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009036 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007521 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008243 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008745 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015001 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008189 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015001 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008189 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019700 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009574 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009349 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019700 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009574 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009349 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009343 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008585 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008915 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020860 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011052 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006723 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011052 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006723 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020860 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013667 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013667 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009036 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010603 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006851 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011152 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009098 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010090 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008974 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014138 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008925 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007364 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008299 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008923 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011152 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006800 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010423 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012240 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010655 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006807 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008285 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008562 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017474 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011461 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010603 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006851 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011152 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006800 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017474 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008925 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011461 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008974 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008299 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008923 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011152 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009098 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010423 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012240 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010655 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006807 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008285 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008562 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010090 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014138 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.197240
|
||
|
||
Printed all double excitations greater than 0.006623
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.799107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2793185215 7.6006436066
|
||
2 0.3084387436 8.3930451566
|
||
3 0.7291242887 19.8404811569
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.119451118098638
|
||
@@ 8 2 -109.090330896065325
|
||
@@ 8 3 -108.669645350929102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1183 % / 0.5982 %
|
||
|
||
||T1||/||T2|| : 11.7707
|
||
|
||
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 | | 0.684398 |
|
||
| 7 2 | 1 1 | 17 | | 0.684398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004364 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004364 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003489 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003489 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005167 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006096 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004473 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005717 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004310 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009907 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007956 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006739 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004286 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005167 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006096 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004473 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005717 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004310 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005850 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009907 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004221 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007956 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005001 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006739 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004286 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003682 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004234 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010151 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004896 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004083 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004624 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004531 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003694 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004828 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004290 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003399 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004954 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004245 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004337 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007505 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009556 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004130 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005021 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005577 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003410 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004626 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012305 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004346 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004379 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010304 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006779 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004251 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003682 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004234 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003694 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007505 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004083 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004290 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003399 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010151 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004896 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004828 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004954 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004245 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004337 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004624 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004531 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010304 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005021 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005577 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004626 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012305 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004346 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003410 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004379 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006779 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009556 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004130 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004251 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004750 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005457 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003430 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004434 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006826 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004303 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003662 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003689 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004458 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005744 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005097 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006223 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003536 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005466 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004235 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004278 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006909 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006027 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004750 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005457 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003430 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005001 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005744 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006909 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006027 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004303 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003689 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004458 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005097 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006223 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003536 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005466 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004235 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004278 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005850 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004221 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004434 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006826 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199282
|
||
|
||
|
||
Printed all double excitations greater than 0.003386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1461 % / 1.0903 %
|
||
|
||
||T1||/||T2|| : 8.9375
|
||
|
||
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 | | -0.686365 |
|
||
| 7 2 | 1 1 | 17 | | 0.686365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035341 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.024211 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.035341 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.024211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8135 % / 95.7373 %
|
||
|
||
||T1||/||T2|| : 0.1890
|
||
|
||
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 | | -0.100901 |
|
||
| 6 3 | 2 1 | 34 | | -0.040618 |
|
||
| 7 2 | 2 1 | 18 | | -0.040620 |
|
||
| 8 1 | 1 2 | 9 | | 0.133035 |
|
||
| 8 1 | 2 2 | 10 | | 0.047846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.660028 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.660028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.037144
|
||
|
||
|
||
Printed all double excitations greater than 0.196521
|
||
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= 0.729124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279803 7.613841
|
||
2 0.309081 8.410515
|
||
3 0.731393 19.902213
|
||
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= 0.731393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279790 7.613463
|
||
2 0.309064 8.410056
|
||
3 0.731325 19.900360
|
||
|
||
Converged root to diff. 0.000068 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.667444836495207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1180 % / 0.5973 %
|
||
|
||
||T1||/||T2|| : 11.7815
|
||
|
||
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 | | 0.684357 |
|
||
| 7 2 | 1 1 | 17 | | 0.684357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004363 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004363 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003490 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003490 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005178 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006114 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004484 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005709 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004308 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009897 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007965 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006745 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004294 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005178 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006114 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004484 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005709 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004308 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005811 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009897 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004208 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007965 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004982 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006745 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004294 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003681 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004231 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010137 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004895 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004083 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004613 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004515 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003693 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004826 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004288 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003397 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004947 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004237 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004334 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007488 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009529 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004121 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005021 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005574 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003408 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004598 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012281 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004339 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004373 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010289 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006776 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004247 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003681 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004231 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003693 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007488 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004083 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004288 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003397 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010137 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004895 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004826 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004947 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004237 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004334 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004613 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004515 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010289 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005021 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005574 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004598 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012281 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004339 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003408 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004373 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006776 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009529 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004121 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004247 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004744 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005451 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003429 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004451 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006806 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004297 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003657 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003671 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004448 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005743 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005077 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006215 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003521 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005447 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004225 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004276 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006860 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006041 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004744 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005451 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003429 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004982 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005743 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006860 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006041 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004297 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003671 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004448 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005077 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006215 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003521 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005447 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004225 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004276 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005811 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004208 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004451 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006806 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.003383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1457 % / 1.0844 %
|
||
|
||
||T1||/||T2|| : 8.9607
|
||
|
||
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 | | -0.686346 |
|
||
| 7 2 | 1 1 | 17 | | 0.686346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035053 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.024134 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.035053 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.024134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198766
|
||
|
||
|
||
Printed all double excitations greater than 0.022182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8084 % / 95.6754 %
|
||
|
||
||T1||/||T2|| : 0.1909
|
||
|
||
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 | | -0.102113 |
|
||
| 6 3 | 2 1 | 34 | | -0.041857 |
|
||
| 7 2 | 2 1 | 18 | | -0.041857 |
|
||
| 8 1 | 1 2 | 9 | | 0.133777 |
|
||
| 8 1 | 2 2 | 10 | | 0.047914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.659742 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.659742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.037503
|
||
|
||
|
||
Printed all double excitations greater than 0.196452
|
||
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= 0.309064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.282169 7.678212
|
||
2 0.312214 8.495769
|
||
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= 0.312214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.282156 7.677849
|
||
2 0.312198 8.495329
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.086572042653998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 0.5921 %
|
||
|
||
||T1||/||T2|| : 11.8412
|
||
|
||
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 | | 0.684165 |
|
||
| 7 2 | 1 1 | 17 | | 0.684165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004355 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004355 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003492 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003492 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005228 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006188 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004531 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005670 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004299 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009847 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007993 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006771 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004325 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005228 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006188 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004531 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005670 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004299 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005613 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009847 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004146 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007993 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004883 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006771 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004325 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003677 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004217 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004406 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010064 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004887 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004081 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004544 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004441 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003681 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004816 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004274 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003384 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004905 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004189 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004317 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007399 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009394 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004077 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005018 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005556 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | 0.003376 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003395 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004459 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012157 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004303 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004337 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010210 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006760 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004225 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003677 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004217 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004406 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003681 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007399 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004081 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004274 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003384 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010064 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004887 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004816 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004905 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004189 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004317 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004544 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004441 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010210 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005018 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005556 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | -0.003376 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004459 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012157 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004303 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003395 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004337 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006760 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009394 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004077 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004225 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004713 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005415 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003425 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004519 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006710 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004267 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003637 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003571 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004397 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005734 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004977 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006170 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003434 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005346 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004173 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004266 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006620 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006095 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004713 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005415 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003425 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004883 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005734 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006620 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006095 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004267 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003571 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004397 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004977 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006170 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003434 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005346 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004173 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004266 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005613 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004146 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004519 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006710 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1434 % / 1.0551 %
|
||
|
||
||T1||/||T2|| : 9.0798
|
||
|
||
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 | | -0.686260 |
|
||
| 7 2 | 1 1 | 17 | | 0.686260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.033669 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.023795 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033669 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.023795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021895
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.282156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.282296 7.681659
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.282296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.282295 7.681643
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.116474435385769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1159 % / 0.5918 %
|
||
|
||
||T1||/||T2|| : 11.8448
|
||
|
||
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 | | 0.684159 |
|
||
| 7 2 | 1 1 | 17 | | 0.684159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004355 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004355 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003491 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003491 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005230 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006190 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004532 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005668 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004298 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009844 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007993 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006772 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004327 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005230 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006190 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004532 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005668 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004298 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005601 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009844 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004144 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007993 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004878 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006772 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004327 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003676 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004216 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004406 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010061 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004887 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004081 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004539 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004438 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003681 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004815 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004272 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003384 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004903 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004187 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004316 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007395 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009388 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004075 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005017 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005554 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | 0.003376 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003394 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004454 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012152 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004302 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004335 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010206 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006760 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004224 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003676 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004216 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004406 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003681 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007395 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004081 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004272 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003384 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010061 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004887 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004815 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004903 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004187 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004316 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004539 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004438 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010206 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005017 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005554 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | -0.003376 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004454 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012152 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004302 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003394 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004335 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006760 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009388 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004075 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004224 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004711 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005413 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003424 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004521 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006703 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004265 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003635 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003565 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004395 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005734 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004973 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006169 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003428 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005340 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004170 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004266 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006608 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006097 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004711 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005413 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003424 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004878 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005734 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006608 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006097 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004265 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003565 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004395 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004973 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006169 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003428 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005340 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004170 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004266 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005601 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004144 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004521 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006703 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003365
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
Total MP2 energy: -109.3868918783
|
||
Total CC2 energy: -109.3961973373
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5722176 | 15.57083 | 125587.240 | 94.14 |
|
||
| ^1Ag | 2 | 0.6753665 | 18.37766 | 148225.816 | 95.56 |
|
||
| ^1Ag | 3 | 0.6823358 | 18.56730 | 149755.402 | 96.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5381020 | 14.64250 | 118099.744 | 98.17 |
|
||
| ^3Ag | 2 | 0.6589967 | 17.93221 | 144633.050 | 98.86 |
|
||
| ^3Ag | 3 | 0.6670849 | 18.15230 | 146408.217 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5017118 | 13.65227 | 110113.020 | 91.42 |
|
||
| ^1B3u | 2 | 0.6135696 | 16.69608 | 134662.950 | 96.69 |
|
||
| ^1B3u | 3 | 0.6323949 | 17.20834 | 138794.632 | 94.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4110612 | 11.18554 | 90217.501 | 98.21 |
|
||
| ^3B3u | 2 | 0.5928345 | 16.13185 | 130112.124 | 98.90 |
|
||
| ^3B3u | 3 | 0.6304874 | 17.15644 | 138375.990 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5017118 | 13.65227 | 110113.020 | 91.42 |
|
||
| ^1B2u | 2 | 0.6135696 | 16.69608 | 134662.950 | 96.69 |
|
||
| ^1B2u | 3 | 0.6323949 | 17.20834 | 138794.632 | 94.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4110612 | 11.18554 | 90217.501 | 98.21 |
|
||
| ^3B2u | 2 | 0.5928345 | 16.13185 | 130112.124 | 98.90 |
|
||
| ^3B2u | 3 | 0.6304874 | 17.15644 | 138375.990 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6823360 | 18.56731 | 149755.452 | 96.46 |
|
||
| ^1B1g | 2 | 0.6875846 | 18.71013 | 150907.370 | 96.70 |
|
||
| ^1B1g | 3 | 0.9642919 | 26.23972 | 211637.617 | 94.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6758065 | 18.38963 | 148322.379 | 99.03 |
|
||
| ^3B1g | 2 | 0.6879920 | 18.72121 | 150996.792 | 98.92 |
|
||
| ^3B1g | 3 | 0.9596849 | 26.11436 | 210626.497 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3617850 | 9.84467 | 79402.618 | 97.63 |
|
||
| ^1B1u | 2 | 0.5376949 | 14.63142 | 118010.391 | 97.03 |
|
||
| ^1B1u | 3 | 0.5833055 | 15.87255 | 128020.764 | 94.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2618768 | 7.12603 | 57475.314 | 99.48 |
|
||
| ^3B1u | 2 | 0.3028796 | 8.24177 | 66474.394 | 99.45 |
|
||
| ^3B1u | 3 | 0.5662048 | 15.40722 | 124267.586 | 98.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3176193 | 8.64286 | 69709.374 | 94.99 |
|
||
| ^1B2g | 2 | 0.6528252 | 17.76428 | 143278.567 | 96.38 |
|
||
| ^1B2g | 3 | 0.7585993 | 20.64254 | 166493.311 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2740823 | 7.45816 | 60154.101 | 98.72 |
|
||
| ^3B2g | 2 | 0.6400410 | 17.41640 | 140472.768 | 98.87 |
|
||
| ^3B2g | 3 | 0.7507584 | 20.42918 | 164772.425 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3176193 | 8.64286 | 69709.374 | 94.99 |
|
||
| ^1B3g | 2 | 0.6528252 | 17.76428 | 143278.567 | 96.38 |
|
||
| ^1B3g | 3 | 0.7585993 | 20.64254 | 166493.311 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2740823 | 7.45816 | 60154.101 | 98.72 |
|
||
| ^3B3g | 2 | 0.6400410 | 17.41640 | 140472.768 | 98.87 |
|
||
| ^3B3g | 3 | 0.7507584 | 20.42918 | 164772.425 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3402787 | 9.25945 | 74682.541 | 97.99 |
|
||
| ^1Au | 2 | 0.3617850 | 9.84467 | 79402.623 | 97.63 |
|
||
| ^1Au | 3 | 0.8218190 | 22.36283 | 180368.416 | 95.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3028792 | 8.24176 | 66474.302 | 99.45 |
|
||
| ^3Au | 2 | 0.3391622 | 9.22907 | 74437.495 | 99.27 |
|
||
| ^3Au | 3 | 0.8149051 | 22.17470 | 178850.989 | 98.77 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8239797646
|
||
2 ^1Ag -108.7208308215
|
||
3 ^1Ag -108.7138615122
|
||
1 ^3Ag -108.8580953074
|
||
2 ^3Ag -108.7372006688
|
||
3 ^3Ag -108.7291124097
|
||
1 ^1B3u -108.8944855001
|
||
2 ^1B3u -108.7826277830
|
||
3 ^1B3u -108.7638024552
|
||
1 ^3B3u -108.9851361522
|
||
2 ^3B3u -108.8033628745
|
||
3 ^3B3u -108.7657099292
|
||
1 ^1B2u -108.8944855001
|
||
2 ^1B2u -108.7826277830
|
||
3 ^1B2u -108.7638024552
|
||
1 ^3B2u -108.9851361522
|
||
2 ^3B2u -108.8033628745
|
||
3 ^3B2u -108.7657099292
|
||
1 ^1B1g -108.7138612877
|
||
2 ^1B1g -108.7086127600
|
||
3 ^1B1g -108.4319053953
|
||
1 ^3B1g -108.7203908459
|
||
2 ^3B1g -108.7082053247
|
||
3 ^3B1g -108.4365123963
|
||
1 ^1B1u -109.0344123858
|
||
2 ^1B1u -108.8585024262
|
||
3 ^1B1u -108.8128918096
|
||
1 ^3B1u -109.1343205369
|
||
2 ^3B1u -109.0933177079
|
||
3 ^3B1u -108.8299925488
|
||
1 ^1B2g -109.0785780554
|
||
2 ^1B2g -108.7433721450
|
||
3 ^1B2g -108.6375979882
|
||
1 ^3B2g -109.1221150841
|
||
2 ^3B2g -108.7561563060
|
||
3 ^3B2g -108.6454389214
|
||
1 ^1B3g -109.0785780554
|
||
2 ^1B3g -108.7433721450
|
||
3 ^1B3g -108.6375979882
|
||
1 ^3B3g -109.1221150841
|
||
2 ^3B3g -108.7561563060
|
||
3 ^3B3g -108.6454389214
|
||
1 ^1Au -109.0559186387
|
||
2 ^1Au -109.0344123624
|
||
3 ^1Au -108.5743783576
|
||
1 ^3Au -109.0933181267
|
||
2 ^3Au -109.0570351499
|
||
3 ^3Au -108.5812922620
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
Total RSTAR energy: -109.3961973373
|
||
Total CCSD energy: -109.3741447890
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5809589 | 15.80870 | 127505.744 | 93.46 |
|
||
| ^1Ag | 2 | 0.6571998 | 17.88332 | 144238.683 | 52.54 |
|
||
| ^1Ag | 3 | 0.6617855 | 18.00810 | 145245.122 | 93.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5450145 | 14.83060 | 119616.861 | 98.41 |
|
||
| ^3Ag | 2 | 0.6478696 | 17.62943 | 142190.937 | 98.78 |
|
||
| ^3Ag | 3 | 0.6670732 | 18.15199 | 146405.644 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4864463 | 13.23688 | 106762.625 | 83.15 |
|
||
| ^1B3u | 2 | 0.6016334 | 16.37128 | 132043.267 | 95.91 |
|
||
| ^1B3u | 3 | 0.6387870 | 17.38228 | 140197.538 | 93.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4048935 | 11.01771 | 88863.853 | 97.78 |
|
||
| ^3B3u | 2 | 0.5824172 | 15.84838 | 127825.797 | 98.90 |
|
||
| ^3B3u | 3 | 0.6290886 | 17.11837 | 138068.979 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4864463 | 13.23688 | 106762.625 | 83.15 |
|
||
| ^1B2u | 2 | 0.6016334 | 16.37128 | 132043.267 | 95.91 |
|
||
| ^1B2u | 3 | 0.6387870 | 17.38228 | 140197.538 | 93.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4048935 | 11.01771 | 88863.853 | 97.78 |
|
||
| ^3B2u | 2 | 0.5824172 | 15.84838 | 127825.797 | 98.90 |
|
||
| ^3B2u | 3 | 0.6290886 | 17.11837 | 138068.979 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6617854 | 18.00810 | 145245.103 | 91.79 |
|
||
| ^1B1g | 2 | 0.6698655 | 18.22797 | 147018.482 | 94.05 |
|
||
| ^1B1g | 3 | 0.7675831 | 20.88700 | 168465.027 | 2.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6558821 | 17.84746 | 143949.471 | 92.10 |
|
||
| ^3B1g | 2 | 0.6675709 | 18.16553 | 146514.878 | 97.18 |
|
||
| ^3B1g | 3 | 0.6732078 | 18.31892 | 147752.039 | 50.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3419085 | 9.30380 | 75040.231 | 96.29 |
|
||
| ^1B1u | 2 | 0.5365056 | 14.59906 | 117749.376 | 96.23 |
|
||
| ^1B1u | 3 | 0.5956652 | 16.20887 | 130733.396 | 94.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2367484 | 6.44225 | 51960.261 | 99.41 |
|
||
| ^3B1u | 2 | 0.2835138 | 7.71480 | 62224.096 | 99.35 |
|
||
| ^3B1u | 3 | 0.5738742 | 15.61591 | 125950.818 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3157117 | 8.59095 | 69290.701 | 94.15 |
|
||
| ^1B2g | 2 | 0.6410077 | 17.44271 | 140684.920 | 95.39 |
|
||
| ^1B2g | 3 | 0.7618087 | 20.72987 | 167197.689 | 93.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2687137 | 7.31207 | 58975.847 | 98.71 |
|
||
| ^3B2g | 2 | 0.6282710 | 17.09612 | 137889.540 | 98.69 |
|
||
| ^3B2g | 3 | 0.7451550 | 20.27670 | 163542.619 | 97.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3157117 | 8.59095 | 69290.701 | 94.15 |
|
||
| ^1B3g | 2 | 0.6410077 | 17.44271 | 140684.920 | 95.39 |
|
||
| ^1B3g | 3 | 0.7618087 | 20.72987 | 167197.689 | 93.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2687137 | 7.31207 | 58975.847 | 98.71 |
|
||
| ^3B3g | 2 | 0.6282710 | 17.09612 | 137889.540 | 98.69 |
|
||
| ^3B3g | 3 | 0.7451550 | 20.27670 | 163542.619 | 97.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3243191 | 8.82517 | 71179.807 | 97.37 |
|
||
| ^1Au | 2 | 0.3419087 | 9.30381 | 75040.282 | 96.29 |
|
||
| ^1Au | 3 | 0.8051874 | 21.91026 | 176718.208 | 92.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2835136 | 7.71480 | 62224.037 | 99.35 |
|
||
| ^3Au | 2 | 0.3176994 | 8.64504 | 69726.962 | 98.97 |
|
||
| ^3Au | 3 | 0.7991071 | 21.74481 | 175383.727 | 98.06 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7931858664
|
||
2 ^1Ag -108.7169449889
|
||
3 ^1Ag -108.7123593117
|
||
1 ^3Ag -108.8291302634
|
||
2 ^3Ag -108.7262752048
|
||
3 ^3Ag -108.7070715849
|
||
1 ^1B3u -108.8876984747
|
||
2 ^1B3u -108.7725113914
|
||
3 ^1B3u -108.7353577994
|
||
1 ^3B3u -108.9692512769
|
||
2 ^3B3u -108.7917275998
|
||
3 ^3B3u -108.7450562250
|
||
1 ^1B2u -108.8876984747
|
||
2 ^1B2u -108.7725113914
|
||
3 ^1B2u -108.7353577994
|
||
1 ^3B2u -108.9692512769
|
||
2 ^3B2u -108.7917275998
|
||
3 ^3B2u -108.7450562250
|
||
1 ^1B1g -108.7123593976
|
||
2 ^1B1g -108.7042792890
|
||
3 ^1B1g -108.6065616415
|
||
1 ^3B1g -108.7182627356
|
||
2 ^3B1g -108.7065738807
|
||
3 ^3B1g -108.7009369572
|
||
1 ^1B1u -109.0322363354
|
||
2 ^1B1u -108.8376391534
|
||
3 ^1B1u -108.7784796037
|
||
1 ^3B1u -109.1373964180
|
||
2 ^3B1u -109.0906309431
|
||
3 ^3B1u -108.8002706336
|
||
1 ^1B2g -109.0584331212
|
||
2 ^1B2g -108.7331371224
|
||
3 ^1B2g -108.6123360580
|
||
1 ^3B2g -109.1054310570
|
||
2 ^3B2g -108.7458738108
|
||
3 ^3B2g -108.6289897797
|
||
1 ^1B3g -109.0584331212
|
||
2 ^1B3g -108.7331371224
|
||
3 ^1B3g -108.6123360580
|
||
1 ^3B3g -109.1054310570
|
||
2 ^3B3g -108.7458738108
|
||
3 ^3B3g -108.6289897797
|
||
1 ^1Au -109.0498257217
|
||
2 ^1Au -109.0322361041
|
||
3 ^1Au -108.5689573786
|
||
1 ^3Au -109.0906312125
|
||
2 ^3Au -109.0564453714
|
||
3 ^3Au -108.5750377230
|
||
|
||
|
||
Total SCF energy: -108.9670813572
|
||
Total RSTAR energy: -109.3741447890
|
||
Total CC3 energy: -109.3987696396
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5695336 | 15.49780 | 124998.183 | 66.09 |
|
||
| ^1Ag | 2 | 0.5822452 | 15.84370 | 127788.045 | 44.99 |
|
||
| ^1Ag | 3 | 0.6450232 | 17.55197 | 141566.222 | 72.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5389650 | 14.66598 | 118289.144 | 97.96 |
|
||
| ^3Ag | 2 | 0.6365148 | 17.32045 | 139698.850 | 98.17 |
|
||
| ^3Ag | 3 | 0.6604990 | 17.97309 | 144962.780 | 97.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4717088 | 12.83585 | 103528.115 | 70.79 |
|
||
| ^1B3u | 2 | 0.5878451 | 15.99608 | 129017.078 | 94.77 |
|
||
| ^1B3u | 3 | 0.6296775 | 17.13440 | 138198.245 | 86.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4019003 | 10.93626 | 88206.929 | 96.56 |
|
||
| ^3B3u | 2 | 0.5704194 | 15.52190 | 125192.578 | 98.32 |
|
||
| ^3B3u | 3 | 0.5728548 | 15.58817 | 125727.085 | 37.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4717088 | 12.83585 | 103528.115 | 70.79 |
|
||
| ^1B2u | 2 | 0.5878451 | 15.99608 | 129017.078 | 94.77 |
|
||
| ^1B2u | 3 | 0.6296775 | 17.13440 | 138198.245 | 86.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4019003 | 10.93626 | 88206.929 | 96.56 |
|
||
| ^3B2u | 2 | 0.5704194 | 15.52190 | 125192.578 | 98.32 |
|
||
| ^3B2u | 3 | 0.5728548 | 15.58817 | 125727.085 | 37.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6450225 | 17.55196 | 141566.081 | 60.93 |
|
||
| ^1B1g | 2 | 0.6514032 | 17.72558 | 142966.485 | 22.89 |
|
||
| ^1B1g | 3 | 0.6545794 | 17.81201 | 143663.571 | 88.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5810318 | 15.81068 | 127521.740 | 4.09 |
|
||
| ^3B1g | 2 | 0.6201103 | 16.87406 | 136098.478 | 9.76 |
|
||
| ^3B1g | 3 | 0.6352341 | 17.28560 | 139417.765 | 43.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3360130 | 9.14338 | 73746.321 | 95.88 |
|
||
| ^1B1u | 2 | 0.5051840 | 13.74675 | 110875.060 | 95.85 |
|
||
| ^1B1u | 3 | 0.5886017 | 16.01667 | 129183.136 | 92.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2382772 | 6.48385 | 52295.794 | 99.34 |
|
||
| ^3B1u | 2 | 0.2822948 | 7.68163 | 61956.557 | 99.29 |
|
||
| ^3B1u | 3 | 0.5669438 | 15.42733 | 124429.787 | 97.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3130345 | 8.51810 | 68703.128 | 92.63 |
|
||
| ^1B2g | 2 | 0.6267779 | 17.05550 | 137561.858 | 93.99 |
|
||
| ^1B2g | 3 | 0.7509353 | 20.43399 | 164811.248 | 79.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2666332 | 7.25546 | 58519.232 | 98.42 |
|
||
| ^3B2g | 2 | 0.6152552 | 16.74195 | 135032.903 | 98.23 |
|
||
| ^3B2g | 3 | 0.7197309 | 19.58487 | 157962.674 | 47.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3130345 | 8.51810 | 68703.128 | 92.63 |
|
||
| ^1B3g | 2 | 0.6267779 | 17.05550 | 137561.858 | 93.99 |
|
||
| ^1B3g | 3 | 0.7509353 | 20.43399 | 164811.248 | 79.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2666332 | 7.25546 | 58519.232 | 98.42 |
|
||
| ^3B3g | 2 | 0.6152552 | 16.74195 | 135032.903 | 98.23 |
|
||
| ^3B3g | 3 | 0.7197309 | 19.58487 | 157962.674 | 47.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3199422 | 8.70607 | 70219.199 | 97.26 |
|
||
| ^1Au | 2 | 0.3360140 | 9.14341 | 73746.543 | 95.88 |
|
||
| ^1Au | 3 | 0.7894437 | 21.48186 | 173262.874 | 89.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2822952 | 7.68164 | 61956.635 | 99.29 |
|
||
| ^3Au | 2 | 0.3121976 | 8.49533 | 68519.452 | 98.80 |
|
||
| ^3Au | 3 | 0.7313248 | 19.90036 | 160507.240 | 3.52 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8292360052
|
||
2 ^1Ag -108.8165244612
|
||
3 ^1Ag -108.7537464679
|
||
1 ^3Ag -108.8598046362
|
||
2 ^3Ag -108.7622548409
|
||
3 ^3Ag -108.7382706090
|
||
1 ^1B3u -108.9270608353
|
||
2 ^1B3u -108.8109245725
|
||
3 ^1B3u -108.7690920972
|
||
1 ^3B3u -108.9968692941
|
||
2 ^3B3u -108.8283502771
|
||
3 ^3B3u -108.8259148865
|
||
1 ^1B2u -108.9270608353
|
||
2 ^1B2u -108.8109245725
|
||
3 ^1B2u -108.7690920972
|
||
1 ^3B2u -108.9968692941
|
||
2 ^3B2u -108.8283502771
|
||
3 ^3B2u -108.8259148865
|
||
1 ^1B1g -108.7537471068
|
||
2 ^1B1g -108.7473663992
|
||
3 ^1B1g -108.7441902409
|
||
1 ^3B1g -108.8177378358
|
||
2 ^3B1g -108.7786593407
|
||
3 ^3B1g -108.7635355565
|
||
1 ^1B1u -109.0627566763
|
||
2 ^1B1u -108.8935856883
|
||
3 ^1B1u -108.8101679561
|
||
1 ^3B1u -109.1604924697
|
||
2 ^3B1u -109.1164747942
|
||
3 ^3B1u -108.8318258086
|
||
1 ^1B2g -109.0857351530
|
||
2 ^1B2g -108.7719916916
|
||
3 ^1B2g -108.6478343353
|
||
1 ^3B2g -109.1321363993
|
||
2 ^3B2g -108.7835144564
|
||
3 ^3B2g -108.6790387318
|
||
1 ^1B3g -109.0857351530
|
||
2 ^1B3g -108.7719916916
|
||
3 ^1B3g -108.6478343353
|
||
1 ^3B3g -109.1321363993
|
||
2 ^3B3g -108.7835144564
|
||
3 ^3B3g -108.6790387318
|
||
1 ^1Au -109.0788274257
|
||
2 ^1Au -109.0627556609
|
||
3 ^1Au -108.6093258927
|
||
1 ^3Au -109.1164744354
|
||
2 ^3Au -109.0865720427
|
||
3 ^3Au -108.6674448365
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 55022.534 13855.931
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 13:12:17 2020
|
||
Host name : nazare021.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 15 hours 17 minutes 6 seconds
|
||
Total wall time used in DALTON: 3 hours 50 minutes 57 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 13:12:17 2020
|
||
Host name : nazare021.cluster
|