17450 lines
777 KiB
Plaintext
17450 lines
777 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:57:56 2019
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Host name : nazare089.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.300
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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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: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.65000000 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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||
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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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|
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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
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.687930 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.687930
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 4.495480 0.000000 1.000000 0.000000
|
||
IC 4.495480 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 112419.36 MHz ( 3.749906 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 62.307692307692 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.540400 -2.292514 -0.595222
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.986717
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.986717
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.470129 -1.243635 -0.228500
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.473283
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.473283
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:57:56 2019
|
||
Host name : nazare089.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 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 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 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -195.014219504 6.38D+00 -1.95D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.947353
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -196.198434774 1.52D+00 -1.18D+00 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.935641
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -196.291938950 5.57D-01 -9.35D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.952859
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -196.302248332 6.01D-02 -1.03D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.947869
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -196.302508440 8.39D-03 -2.60D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.948217
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -196.302512102 7.92D-04 -3.66D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.948164
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -196.302512138 1.03D-04 -3.66D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.948168
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -196.302512139 3.79D-06 -3.27D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.948167
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -196.302512139 4.31D-07 -7.96D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -196.302512138648 4.31D-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 : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.46318706 -2.88992481 -1.10083311 1.11403220 1.52006873
|
||
3.19955765 5.08295314 7.71386653
|
||
|
||
2 B3u -1.39603601 1.12139362 3.73156196
|
||
|
||
3 B2u -1.39603601 1.12139362 3.73156196
|
||
|
||
4 B1g 3.19955765
|
||
|
||
5 B1u -26.44080049 -1.20958439 0.88097712 2.37629299 3.14585311
|
||
4.51801708 7.21696722 9.02057669
|
||
|
||
6 B2g -0.24711291 1.54673887 5.98040336
|
||
|
||
7 B3g -0.24711291 1.54673887 5.98040336
|
||
|
||
8 Au 4.51801708
|
||
|
||
E(LUMO) : 0.88097712 au (symmetry 5)
|
||
- E(HOMO) : -0.24711291 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 1.12809003 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.029 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -196.302512138648
|
||
@ Nuclear repulsion: 62.307692307692
|
||
@ Electronic energy: -258.610204446340
|
||
|
||
@ Final gradient norm: 0.000000431061
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:57:56 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7067 -0.0394 0.0003 0.1326 0.3596 -0.0000 0.3188
|
||
2 F :s 0.0068 0.6348 0.2487 0.4696 1.5373 -0.0000 0.6287
|
||
3 F :s -0.0020 -0.2351 0.2176 -0.2000 -1.9071 0.0000 -0.7693
|
||
4 F :pz -0.0054 -0.4293 0.6613 -0.4546 0.4508 0.0000 -0.2933
|
||
5 F :pz 0.0036 0.1847 -0.1560 1.3537 -0.3220 -0.0000 0.7434
|
||
6 F :dxx -0.0014 -0.0123 0.0100 0.0047 0.0860 -0.3162 0.3631
|
||
7 F :dyy -0.0014 -0.0123 0.0100 0.0047 0.0860 0.3162 0.3631
|
||
8 F :dzz -0.0001 0.0276 -0.0265 0.0300 0.1141 -0.0000 -0.3750
|
||
|
||
Orbital 8
|
||
1 F :s 0.6334
|
||
2 F :s 3.5484
|
||
3 F :s -1.4359
|
||
4 F :pz -0.1035
|
||
5 F :pz 0.1229
|
||
6 F :dxx -0.4901
|
||
7 F :dyy -0.4901
|
||
8 F :dzz -0.7773
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7212 -0.7518 0.4700
|
||
2 F :px -0.1731 0.9554 -0.3124
|
||
3 F :dxz -0.0508 0.0738 0.6099
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7212 -0.7518 0.4700
|
||
2 F :py -0.1731 0.9554 -0.3124
|
||
3 F :dyz -0.0508 0.0738 0.6099
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6324
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7111 -0.0061 0.0654 0.3254 0.6139 -0.0000 0.8000
|
||
2 F :s 0.0145 0.6095 -0.1585 0.9462 2.5583 -0.0000 3.1788
|
||
3 F :s -0.0078 0.2302 -5.5471 -5.3081 -9.4411 0.0000 0.1105
|
||
4 F :pz -0.0108 0.3539 -0.0845 1.0018 -0.2463 0.0000 -2.2758
|
||
5 F :pz 0.0053 -0.1086 2.8797 0.9939 2.9831 -0.0000 0.3043
|
||
6 F :dxx -0.0010 0.0063 0.0181 -0.0151 0.1614 -0.4083 -0.3953
|
||
7 F :dyy -0.0010 0.0063 0.0181 -0.0151 0.1614 0.4083 -0.3953
|
||
8 F :dzz 0.0011 -0.0145 0.0039 0.2145 -0.1128 -0.0000 0.5634
|
||
|
||
Orbital 8
|
||
1 F :s -0.3244
|
||
2 F :s 0.5610
|
||
3 F :s 5.0712
|
||
4 F :pz 1.1693
|
||
5 F :pz -2.1359
|
||
6 F :dxx -0.6151
|
||
7 F :dyy -0.6151
|
||
8 F :dzz -0.8739
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7957 -0.9517 -0.7865
|
||
2 F :px 0.3133 1.8486 -0.0803
|
||
3 F :dxz 0.0145 -0.0710 1.2368
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7957 -0.9517 -0.7865
|
||
2 F :py 0.3133 1.8486 -0.0803
|
||
3 F :dyz 0.0145 -0.0710 1.2368
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.8166
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:57:56 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4632
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4408
|
||
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 : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -196.6283057257874702
|
||
Iter. 1: Coupled cluster CC2 energy : -196.6282030229440068
|
||
Iter. 2: Coupled cluster CC2 energy : -196.6292052058591651
|
||
Iter. 3: Coupled cluster CC2 energy : -196.6292829302497580
|
||
Iter. 4: Coupled cluster CC2 energy : -196.6292808543776118
|
||
Iter. 5: Coupled cluster CC2 energy : -196.6292809401188606
|
||
Iter. 6: Coupled cluster CC2 energy : -196.6292809417362832
|
||
|
||
CC2 energy converged to within 0.10D-07 is -196.629280941736
|
||
Final 2-norm of the CC vector function: 5.07156506D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -196.3025121386
|
||
|
||
Total MP2 energy: -196.6283057258
|
||
|
||
Total CC2 energy: -196.6292809417
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2857000620 34.9856783658
|
||
2 1.4444414239 39.3052505550
|
||
3 1.6277970378 44.2946106104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -195.343580879737431
|
||
@@ 1 2 -195.184839517818290
|
||
@@ 1 3 -195.001483903971774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0875 %
|
||
|
||
Double Excitation Contribution : 0.9125 %
|
||
|
||
||T1||/||T2|| : 10.4204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.702291 |
|
||
| 7 7 | 1 1 | 23 | | 0.702291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.006113 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | -0.008421 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.006113 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | 0.008421 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | 0.011033 |
|
||
| 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | -0.004278 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | -0.006302 |
|
||
| 7 2 7 2 | 2 1 1 1 | 24 11 | 287 | 0.003891 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | 0.006302 |
|
||
| 6 3 6 3 | 2 1 1 1 | 22 13 | 244 | -0.003891 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | -0.011033 |
|
||
| 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | 0.004278 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.009819 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.009819 |
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.018658 |
|
||
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.005658 |
|
||
| 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | 0.004313 |
|
||
| 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | -0.004313 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.018658 |
|
||
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | 0.005658 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | -0.009053 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.004562 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004570 |
|
||
| 5 2 6 1 | 3 2 1 2 | 15 4 | 409 | -0.004291 |
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004323 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | 0.008768 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.004733 |
|
||
| 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.006050 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | -0.008926 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.004604 |
|
||
| 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.005855 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | 0.003993 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.006235 |
|
||
| 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.004590 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | 0.006912 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | -0.010240 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.005537 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | 0.005481 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006225 |
|
||
| 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | 0.007001 |
|
||
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.007127 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | 0.009053 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.004562 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004570 |
|
||
| 5 3 7 1 | 3 2 1 2 | 16 4 | 614 | 0.004291 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | 0.008926 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.004604 |
|
||
| 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.005855 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004323 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | 0.008768 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.004733 |
|
||
| 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.006050 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | -0.003993 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | 0.010240 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.006235 |
|
||
| 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | -0.004590 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | 0.006912 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.005537 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | -0.005481 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006225 |
|
||
| 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | -0.007001 |
|
||
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.007127 |
|
||
| 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | 0.004670 |
|
||
| 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | 0.004515 |
|
||
| 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | -0.004670 |
|
||
| 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | -0.004515 |
|
||
| 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | 0.005795 |
|
||
| 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | -0.005795 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 825 | 0.004927 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | 0.007360 |
|
||
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008508 |
|
||
| 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | -0.004216 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.005263 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.011470 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | 852 | -0.004927 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | -0.007360 |
|
||
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008508 |
|
||
| 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | 0.004216 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.005263 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | 0.011470 |
|
||
| 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | -0.005771 |
|
||
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005739 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | 0.009008 |
|
||
| 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | -0.004441 |
|
||
| 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | 0.005771 |
|
||
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005739 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | -0.009008 |
|
||
| 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | 0.004441 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | 0.015545 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | -0.012277 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | -0.010075 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.017522 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | -0.015245 |
|
||
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | -0.015545 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | 0.012277 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.017522 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | 0.015245 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | 0.010075 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | 0.008429 |
|
||
| 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | -0.004689 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | -0.008429 |
|
||
| 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | 0.004689 |
|
||
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | 0.014567 |
|
||
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | -0.004665 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | 0.007839 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | -0.007839 |
|
||
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | -0.014567 |
|
||
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | 0.004665 |
|
||
| 6 6 1 1 | 2 1 2 2 | 4 3 | 1080 | -0.003834 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | -0.006619 |
|
||
| 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | 0.004497 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | -0.004563 |
|
||
| 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | -0.006548 |
|
||
| 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | -0.004375 |
|
||
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | 0.006197 |
|
||
| 7 7 1 1 | 2 1 2 2 | 4 3 | 1270 | 0.003834 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | 0.006619 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | 0.004563 |
|
||
| 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | 0.006548 |
|
||
| 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | 0.004497 |
|
||
| 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | 0.004375 |
|
||
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | 0.006197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
Printed all single excitations greater than 0.199085
|
||
|
||
Printed all double excitations greater than 0.003821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4254 %
|
||
|
||
Double Excitation Contribution : 1.5746 %
|
||
|
||
||T1||/||T2|| : 7.9061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.257940 |
|
||
| 5 5 | 1 1 | 15 | | -0.409275 |
|
||
| 6 6 | 1 1 | 21 | | 0.596807 |
|
||
| 7 7 | 1 1 | 23 | | 0.596807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | -0.027517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
Printed all double excitations greater than 0.025097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3575 %
|
||
|
||
Double Excitation Contribution : 2.6425 %
|
||
|
||
||T1||/||T2|| : 6.0698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.216524 |
|
||
| 2 2 | 1 1 | 11 | | -0.216713 |
|
||
| 3 3 | 1 1 | 13 | | -0.216713 |
|
||
| 5 5 | 1 1 | 15 | | 0.821966 |
|
||
| 6 6 | 1 1 | 21 | | 0.277228 |
|
||
| 7 7 | 1 1 | 23 | | 0.277228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.049387 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.049387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.197340
|
||
|
||
Printed all double excitations greater than 0.032512
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1711589602 31.8688564363
|
||
2 1.2327459657 33.5447241049
|
||
3 1.5047762066 40.9470435072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -195.458121981558264
|
||
@@ 1 2 -195.396534976074321
|
||
@@ 1 3 -195.124504735157984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1082 % / 0.1474 %
|
||
|
||
||T1||/||T2|| : 19.7545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.681480 |
|
||
| 7 7 | 1 1 | 23 | | 0.681480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199744
|
||
|
||
|
||
Printed all double excitations greater than 0.010111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1018 % / 0.2235 %
|
||
|
||
||T1||/||T2|| : 17.5057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.700947 |
|
||
| 7 7 | 1 1 | 23 | | -0.700947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.014568 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | -0.011969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199674
|
||
|
||
|
||
Printed all double excitations greater than 0.011406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2090 % / 0.4791 %
|
||
|
||
||T1||/||T2|| : 12.0138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.475968 |
|
||
| 5 5 | 1 1 | 15 | | 0.842844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.016979 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.022534 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.016979 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.022534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6929852905 18.8570889919
|
||
2 1.6766668429 45.6244256552
|
||
3 1.9377841395 52.7297887346
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -195.936295651226885
|
||
@@ 2 2 -194.952614098803025
|
||
@@ 2 3 -194.691496802285315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9569 %
|
||
|
||
Double Excitation Contribution : 2.0431 %
|
||
|
||
||T1||/||T2|| : 6.9243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.988400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.031800 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.060724 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054353 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.031795 |
|
||
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.029240 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.047562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
Printed all double excitations greater than 0.028587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.6244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3287 %
|
||
|
||
Double Excitation Contribution : 1.6713 %
|
||
|
||
||T1||/||T2|| : 7.6704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.981589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.031185 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.040006 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.031049 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.032392 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032556 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.035359 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.032720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
Printed all double excitations greater than 0.025856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.7298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1961 %
|
||
|
||
Double Excitation Contribution : 2.8039 %
|
||
|
||
||T1||/||T2|| : 5.8877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.901981 |
|
||
| 5 6 | 2 1 | 14 | | -0.392790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.059770 |
|
||
| 1 1 2 1 | 3 1 1 2 | 7 6 | 102 | -0.034562 |
|
||
| 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.052424 |
|
||
| 6 1 5 1 | 2 1 1 2 | 12 6 | 107 | -0.041993 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.038820 |
|
||
| 1 1 6 5 | 2 2 1 1 | 15 18 | 1003 | -0.040133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197176
|
||
|
||
Printed all double excitations greater than 0.033490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6598429112 17.9552389742
|
||
2 1.6383728129 44.5823920918
|
||
3 1.9094789064 51.9595641635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -195.969438030560667
|
||
@@ 2 2 -194.990908128805927
|
||
@@ 2 3 -194.719802035314672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2138 % / 0.4535 %
|
||
|
||
||T1||/||T2|| : 12.2003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.993677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.030008 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025257 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.026709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.016338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.5824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 0.3627 %
|
||
|
||
||T1||/||T2|| : 14.1239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.976220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.016193 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.015153 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.015425 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015695 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.015088 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.015804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.199501
|
||
|
||
|
||
Printed all double excitations greater than 0.014125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 51.9596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1781 % / 0.4524 %
|
||
|
||
||T1||/||T2|| : 12.5544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.526425 |
|
||
| 1 2 | 2 1 | 6 | | 0.200598 |
|
||
| 5 6 | 2 1 | 14 | | 0.810428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 117 | 0.015956 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018946 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.015880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6929852905 18.8570889919
|
||
2 1.6766668429 45.6244256552
|
||
3 1.9377841395 52.7297887346
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -195.936295651226885
|
||
@@ 3 2 -194.952614098802997
|
||
@@ 3 3 -194.691496802285315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9569 %
|
||
|
||
Double Excitation Contribution : 2.0431 %
|
||
|
||
||T1||/||T2|| : 6.9243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.988400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.031795 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.047562 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054353 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.060724 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.031800 |
|
||
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.029240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
Printed all double excitations greater than 0.028587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.6244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3287 %
|
||
|
||
Double Excitation Contribution : 1.6713 %
|
||
|
||
||T1||/||T2|| : 7.6704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.981589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.031049 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.040006 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.031185 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.032392 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032720 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.035359 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.032556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
Printed all double excitations greater than 0.025856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.7298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1961 %
|
||
|
||
Double Excitation Contribution : 2.8039 %
|
||
|
||
||T1||/||T2|| : 5.8877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.901981 |
|
||
| 5 7 | 2 1 | 15 | | -0.392790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.052424 |
|
||
| 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.059770 |
|
||
| 7 1 5 1 | 2 2 1 2 | 12 7 | 126 | -0.034562 |
|
||
| 5 1 7 1 | 6 2 1 2 | 19 7 | 133 | -0.041993 |
|
||
| 7 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.040133 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.038820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197176
|
||
|
||
Printed all double excitations greater than 0.033490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6598429112 17.9552389742
|
||
2 1.6383728129 44.5823920918
|
||
3 1.9094789064 51.9595641635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -195.969438030560639
|
||
@@ 3 2 -194.990908128805899
|
||
@@ 3 3 -194.719802035314672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2138 % / 0.4535 %
|
||
|
||
||T1||/||T2|| : 12.2003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.993677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.026709 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.030008 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.016338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.5824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 0.3627 %
|
||
|
||
||T1||/||T2|| : 14.1239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.976220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.015153 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.016193 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.015425 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015804 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.015088 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.015695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.199501
|
||
|
||
|
||
Printed all double excitations greater than 0.014125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 51.9596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1781 % / 0.4524 %
|
||
|
||
||T1||/||T2|| : 12.5544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.526425 |
|
||
| 1 3 | 2 1 | 7 | | 0.200598 |
|
||
| 5 7 | 2 1 | 15 | | 0.810428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 143 | 0.015956 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017587 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.015880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2723337111 34.6219614547
|
||
2 1.2856999746 34.9856759870
|
||
3 1.9165314842 52.1514745682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -195.356947230684113
|
||
@@ 4 2 -195.343580967158744
|
||
@@ 4 3 -194.712749457494169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9987 %
|
||
|
||
Double Excitation Contribution : 1.0013 %
|
||
|
||
||T1||/||T2|| : 9.9433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700957 |
|
||
| 7 6 | 1 1 | 8 | | -0.700957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008996 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.004613 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004550 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004283 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008913 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004308 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008913 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.004712 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.004712 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006040 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006040 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.008996 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.004308 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008913 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008913 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.006195 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004564 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010201 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010201 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.004613 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.004550 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004283 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.004712 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.004712 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006040 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006040 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010201 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.006195 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | -0.004564 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010201 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006201 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004137 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.006201 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007111 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004137 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.006201 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006201 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007111 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007111 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007111 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004653 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.004494 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.004494 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004653 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005772 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.016664 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009365 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.016664 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004509 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004653 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.007472 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.004938 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.009745 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.004423 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.006064 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005772 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008369 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004494 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005772 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004653 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.006064 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008369 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004494 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005772 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.016664 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.007472 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009365 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.016664 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.009745 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.004423 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.004938 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004509 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006572 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.004542 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.004542 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006520 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006520 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006572 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004352 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.004542 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006520 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.004542 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006520 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004352 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006159 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006159 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006159 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006159 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005219 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012107 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.004850 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.008675 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011944 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.011290 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007237 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008377 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013818 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.008350 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013636 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.008350 |
|
||
| 6 5 3 1 | 2 4 1 2 | 6 10 | 1091 | 0.004148 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013818 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.004850 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013636 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007237 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008377 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013818 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.008675 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011944 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005219 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.011290 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012107 |
|
||
| 2 5 7 1 | 2 5 1 1 | 11 5 | 1041 | -0.004148 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013818 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005557 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005508 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009763 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011088 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010089 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004543 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004182 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007993 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004182 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008628 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005557 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.004669 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005508 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009868 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004422 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008628 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007993 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011088 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010089 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009763 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009868 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004543 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.004669 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004422 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004182 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
Printed all double excitations greater than 0.004003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9482 %
|
||
|
||
Double Excitation Contribution : 1.0518 %
|
||
|
||
||T1||/||T2|| : 9.6994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.701797 |
|
||
| 7 6 | 1 1 | 8 | | 0.701797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.021316 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.198945
|
||
|
||
Printed all double excitations greater than 0.020511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.1515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1451 %
|
||
|
||
Double Excitation Contribution : 2.8549 %
|
||
|
||
||T1||/||T2|| : 5.8333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.695838 |
|
||
| 3 2 | 1 1 | 3 | | -0.695838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | 430 | 0.035943 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | 480 | 0.035943 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.038921 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.038921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197124
|
||
|
||
Printed all double excitations greater than 0.033793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2327460170 33.5447255011
|
||
2 1.2731689419 34.6446892412
|
||
3 1.8910132023 51.4570867927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -195.396534924766399
|
||
@@ 4 2 -195.356111999873804
|
||
@@ 4 3 -194.738267739481358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1018 % / 0.2235 %
|
||
|
||
||T1||/||T2|| : 17.5058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700947 |
|
||
| 7 6 | 1 1 | 8 | | 0.700947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004456 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.002732 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004605 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003076 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004405 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005267 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003053 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004304 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002350 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.002896 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003028 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004456 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005267 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003053 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004304 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003076 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004405 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.003414 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003127 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002850 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003410 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002631 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005034 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.002732 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004605 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002350 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003028 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002896 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002631 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005034 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003414 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003127 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002850 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003410 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002599 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003075 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003075 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003539 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003098 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003539 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005560 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005300 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005560 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005300 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008590 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004545 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006081 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005980 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002313 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008390 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003428 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002440 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004805 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.002986 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003787 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002953 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004137 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002868 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002313 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.002986 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003787 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002953 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004137 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002868 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005980 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008390 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003428 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004545 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.008590 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006081 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004805 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002440 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003263 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003211 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003263 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003211 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003047 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002795 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003047 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002565 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005898 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002363 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004010 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005762 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.006058 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005480 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002416 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003518 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002652 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004086 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005186 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004813 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006985 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004813 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006783 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002363 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006985 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002416 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003518 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002652 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004086 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006783 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004010 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005762 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002565 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006058 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005480 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005898 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005186 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002599 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002554 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004449 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003751 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005217 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005499 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004374 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003615 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002540 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003988 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002599 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002295 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002554 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004248 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003988 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004374 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003615 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005217 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005499 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004449 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004248 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002295 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003751 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199674
|
||
|
||
|
||
Printed all double excitations greater than 0.002281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1106 % / 0.2522 %
|
||
|
||
||T1||/||T2|| : 16.5726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.703305 |
|
||
| 7 6 | 1 1 | 8 | | -0.703305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004525 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.002887 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005009 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003099 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004379 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005440 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003099 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004379 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002916 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002916 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.004525 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005440 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.003099 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004379 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | -0.003099 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004379 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | -0.003990 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003497 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003173 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.002899 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003454 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003454 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.002887 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.005009 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002916 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002916 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003454 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003497 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003173 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002899 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003454 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.004152 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002763 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.002737 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.002763 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.002737 |
|
||
| 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | 0.003501 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | -0.002977 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | 0.003501 |
|
||
| 5 5 7 6 | 2 4 1 1 | 15 16 | (-) 300 | -0.003067 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005546 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.002772 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005679 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002772 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005546 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005679 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | -0.002896 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011025 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.004882 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006289 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.005701 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.008826 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.003566 |
|
||
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | 0.002450 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | 0.002691 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004890 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003043 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003845 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | 0.002896 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003001 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004200 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002896 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003043 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003845 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003001 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004200 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002896 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005701 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008826 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003566 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004882 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011025 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006289 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004890 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002450 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002691 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | 0.003309 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003309 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.002764 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002619 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006079 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002435 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003368 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005632 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.006258 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.005670 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002513 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003635 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002739 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004207 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005341 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.005178 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007215 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.005178 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008537 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.002435 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.007215 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.002513 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003635 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002739 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004207 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008537 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.003368 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005632 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002619 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006258 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005670 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006079 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005341 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.002796 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002773 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.004094 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.004544 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005895 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005903 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004733 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.004027 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | -0.002644 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | 0.002577 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004343 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002796 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002773 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004651 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.004343 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004733 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.004027 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005895 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005903 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004094 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004651 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004544 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002577 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199637
|
||
|
||
|
||
Printed all double excitations greater than 0.002409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 51.4571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 0.6589 %
|
||
|
||
||T1||/||T2|| : 10.4945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.699748 |
|
||
| 3 2 | 1 1 | 3 | | -0.699748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.004893 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.006228 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004073 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003974 |
|
||
| 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | -0.004032 |
|
||
| 5 2 7 1 | 6 1 1 1 | 19 1 | (-) 19 | 0.003886 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.012487 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | -0.006228 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | -0.004893 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.004093 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005802 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.004093 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004267 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004267 |
|
||
| 3 5 1 6 | 1 1 1 1 | 1 13 | (-) 229 | -0.003886 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004073 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003974 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.012487 |
|
||
| 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | -0.004032 |
|
||
| 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | -0.010164 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.017952 |
|
||
| 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | 0.005447 |
|
||
| 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | -0.006194 |
|
||
| 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | 0.006546 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | -0.004598 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | -0.009201 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.015415 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.015252 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005867 |
|
||
| 7 1 6 1 | 1 1 1 2 | 8 6 | (+) 424 | 0.004862 |
|
||
| 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | -0.007807 |
|
||
| 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | -0.004598 |
|
||
| 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | -0.009201 |
|
||
| 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | 0.005447 |
|
||
| 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | -0.006194 |
|
||
| 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | 0.006546 |
|
||
| 6 1 7 1 | 1 1 1 2 | 10 6 | (-) 426 | 0.004325 |
|
||
| 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | -0.010164 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 11 | (+) 472 | 0.004862 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | -0.007807 |
|
||
| 3 2 2 2 | 1 1 1 1 | 3 11 | (-) 474 | 0.004325 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.015415 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.015252 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.017952 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005867 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005265 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.012082 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.012082 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005265 |
|
||
| 1 2 7 5 | 2 1 1 1 | 16 12 | (-) 850 | -0.003836 |
|
||
| 3 1 5 6 | 1 4 1 1 | 12 17 | (-) 941 | -0.003836 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.004328 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005906 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004910 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004633 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005106 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005419 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.004724 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005419 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.004724 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005906 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004910 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004633 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.004328 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005106 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.004518 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.005974 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.006538 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.015898 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.013081 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.009780 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.010914 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.013047 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.006815 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.011068 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.013279 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004518 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.011020 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.005974 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.006538 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.016243 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.012705 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.006815 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.011020 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.011068 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.013279 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.013081 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.010914 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.013047 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.016243 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.015898 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.012705 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.009780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.003794
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8579185088 23.3451501634
|
||
2 0.9325998882 25.3773338713
|
||
3 1.4864461872 40.4482583077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -195.771362432950980
|
||
@@ 5 2 -195.696681053562372
|
||
@@ 5 3 -195.142834754523932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8711 %
|
||
|
||
Double Excitation Contribution : 1.1289 %
|
||
|
||
||T1||/||T2|| : 9.3585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.702678 |
|
||
| 3 7 | 1 1 | 24 | | -0.702678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.022819 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.024366 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.022939 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.024366 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | 0.022819 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.022939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
Printed all double excitations greater than 0.021250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7706 %
|
||
|
||
Double Excitation Contribution : 1.2294 %
|
||
|
||
||T1||/||T2|| : 8.9634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699689 |
|
||
| 3 7 | 1 1 | 24 | | 0.699689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.025048 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.022822 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.025048 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.022822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
Printed all double excitations greater than 0.022175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.4483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4297 %
|
||
|
||
Double Excitation Contribution : 2.5703 %
|
||
|
||
||T1||/||T2|| : 6.1568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.967496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.037783 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.048561 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.032583 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.055160 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.055160 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.038874 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.033953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.197413
|
||
|
||
Printed all double excitations greater than 0.032064
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7835651926 21.3218935103
|
||
2 0.8268637243 22.5001064911
|
||
3 1.4235285968 38.7361835801
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -195.845715749102652
|
||
@@ 5 2 -195.802417217440308
|
||
@@ 5 3 -195.205752344984489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1037 % / 0.2230 %
|
||
|
||
||T1||/||T2|| : 17.4673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701847 |
|
||
| 3 7 | 1 1 | 24 | | 0.701847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013020 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199673
|
||
|
||
|
||
Printed all double excitations greater than 0.011431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1101 % / 0.2559 %
|
||
|
||
||T1||/||T2|| : 16.4994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.704782 |
|
||
| 3 7 | 1 1 | 24 | | 0.704782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013426 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199634
|
||
|
||
|
||
Printed all double excitations greater than 0.012099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 0.4773 %
|
||
|
||
||T1||/||T2|| : 11.4979
|
||
|
||
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 | 17 | | 0.261164 |
|
||
| 5 1 | 1 2 | 7 | | 0.950579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024290 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.026132 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024290 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.026132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017329
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8658636390 23.5613481556
|
||
2 1.2181628723 33.1478979472
|
||
3 1.7607714344 47.9130280078
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -195.763417302686520
|
||
@@ 6 2 -195.411118069483052
|
||
@@ 6 3 -194.868509507321335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4142 %
|
||
|
||
Double Excitation Contribution : 1.5858 %
|
||
|
||
||T1||/||T2|| : 7.8779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.988121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.028095 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.051735 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.042933 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.027282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.198408
|
||
|
||
Printed all double excitations greater than 0.025185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5864 %
|
||
|
||
Double Excitation Contribution : 1.4136 %
|
||
|
||
||T1||/||T2|| : 8.3512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.987327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.032907 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.026320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.198581
|
||
|
||
Printed all double excitations greater than 0.023779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.9130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0708 %
|
||
|
||
Double Excitation Contribution : 2.9292 %
|
||
|
||
||T1||/||T2|| : 5.7567
|
||
|
||
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 | 12 | | 0.802496 |
|
||
| 5 2 | 1 1 | 5 | | 0.545203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | 0.034618 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.058047 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | -0.044261 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | -0.037736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.197049
|
||
|
||
Printed all double excitations greater than 0.034230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8550210727 23.2663069161
|
||
2 1.1664364096 31.7403492984
|
||
3 1.7299542861 47.0744507461
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -195.774259869064224
|
||
@@ 6 2 -195.462844532125928
|
||
@@ 6 3 -194.899326655587714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1349 % / 0.3428 %
|
||
|
||
||T1||/||T2|| : 14.4329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.994696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.014056 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.023500 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018701 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.021519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199522
|
||
|
||
|
||
Printed all double excitations greater than 0.013824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1494 % / 0.3051 %
|
||
|
||
||T1||/||T2|| : 14.7982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.985458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.015560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199545
|
||
|
||
|
||
Printed all double excitations greater than 0.013484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1956 % / 0.5534 %
|
||
|
||
||T1||/||T2|| : 11.5111
|
||
|
||
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 | 12 | | 0.817009 |
|
||
| 5 2 | 1 1 | 5 | | 0.503834 |
|
||
| 6 1 | 1 2 | 3 | | 0.225058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | 0.018153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8658636390 23.5613481556
|
||
2 1.2181628723 33.1478979472
|
||
3 1.7607714344 47.9130280078
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -195.763417302686520
|
||
@@ 7 2 -195.411118069483052
|
||
@@ 7 3 -194.868509507321335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4142 %
|
||
|
||
Double Excitation Contribution : 1.5858 %
|
||
|
||
||T1||/||T2|| : 7.8779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.988121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.027282 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.028095 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.042933 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.051735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.198408
|
||
|
||
Printed all double excitations greater than 0.025185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5864 %
|
||
|
||
Double Excitation Contribution : 1.4136 %
|
||
|
||
||T1||/||T2|| : 8.3512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.987327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.026320 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.032907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.198581
|
||
|
||
Printed all double excitations greater than 0.023779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.9130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0708 %
|
||
|
||
Double Excitation Contribution : 2.9292 %
|
||
|
||
||T1||/||T2|| : 5.7567
|
||
|
||
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 | 12 | | 0.802496 |
|
||
| 5 3 | 1 1 | 6 | | 0.545203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | 0.034618 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.058047 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | -0.037736 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | -0.044261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.197049
|
||
|
||
Printed all double excitations greater than 0.034230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8550210727 23.2663069161
|
||
2 1.1664364096 31.7403492984
|
||
3 1.7299542861 47.0744507461
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -195.774259869064224
|
||
@@ 7 2 -195.462844532125928
|
||
@@ 7 3 -194.899326655587714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1349 % / 0.3428 %
|
||
|
||
||T1||/||T2|| : 14.4329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.994696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018701 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.014056 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.021519 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.023500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199522
|
||
|
||
|
||
Printed all double excitations greater than 0.013824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1494 % / 0.3051 %
|
||
|
||
||T1||/||T2|| : 14.7982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.985458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.015560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199545
|
||
|
||
|
||
Printed all double excitations greater than 0.013484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1956 % / 0.5534 %
|
||
|
||
||T1||/||T2|| : 11.5111
|
||
|
||
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 | 12 | | 0.817009 |
|
||
| 5 3 | 1 1 | 6 | | 0.503834 |
|
||
| 7 1 | 1 2 | 3 | | 0.225058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | 0.018153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.547
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8579185820 23.3451521563
|
||
2 0.8597968732 23.3962630604
|
||
3 2.3423942251 63.7397892291
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -195.771362359714573
|
||
@@ 8 2 -195.769484068490357
|
||
@@ 8 3 -194.286886716684990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8711 %
|
||
|
||
Double Excitation Contribution : 1.1289 %
|
||
|
||
||T1||/||T2|| : 9.3585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702661 |
|
||
| 3 6 | 1 1 | 8 | | 0.702694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.024718 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.024717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
Printed all double excitations greater than 0.021250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8850 %
|
||
|
||
Double Excitation Contribution : 1.1150 %
|
||
|
||
||T1||/||T2|| : 9.4174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.702598 |
|
||
| 3 6 | 1 1 | 8 | | 0.702620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.024652 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.024652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
Printed all double excitations greater than 0.021119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 63.7398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4099 %
|
||
|
||
Double Excitation Contribution : 2.5901 %
|
||
|
||
||T1||/||T2|| : 6.1325
|
||
|
||
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 | 5 | | 0.698251 |
|
||
| 7 2 | 1 1 | 3 | | -0.696412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.035567 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.035662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.197393
|
||
|
||
Printed all double excitations greater than 0.032188
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.547
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8268637806 22.5001080245
|
||
2 0.8618425725 23.4519293677
|
||
3 2.3124355154 62.9245712698
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -195.802417161089068
|
||
@@ 8 2 -195.767438369276647
|
||
@@ 8 3 -194.316845426353524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 0.2559 %
|
||
|
||
||T1||/||T2|| : 16.4994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704782 |
|
||
| 3 6 | 1 1 | 8 | | 0.704782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.002474 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.002474 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004278 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.002536 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | -0.002536 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003700 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.003700 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.002504 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.002504 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004278 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.005773 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.005773 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.003808 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.003654 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.003808 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.003654 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.002634 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.002634 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.007804 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006224 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003940 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003775 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004470 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005254 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006224 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.007804 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004470 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003775 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006169 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006169 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003340 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003254 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003340 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003254 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.003882 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.003051 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004688 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004843 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.003051 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.003882 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.002664 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.002664 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010137 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007059 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005691 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005867 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005423 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007059 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005691 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005867 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004843 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004123 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004123 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.002596 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.006345 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002815 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004513 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004438 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005504 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.003089 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004396 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003049 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004667 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.003096 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005525 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003471 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003893 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003299 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.002469 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | (-) 563 | -0.002501 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003010 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003560 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.002843 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003620 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | -0.003026 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002924 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | (-) 554 | -0.002595 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003038 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005185 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.003573 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.002596 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.006345 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002815 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004513 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005504 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.003089 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004396 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004438 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.003096 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005525 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003471 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003893 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003049 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004667 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003299 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003010 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002469 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | (-) 943 | 0.002501 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.002843 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | -0.002924 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003620 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003560 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | 0.003026 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003038 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.003573 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | (-) 940 | -0.002595 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005254 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003940 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003118 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011822 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003118 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006171 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005423 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010137 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.010003 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002548 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006059 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004688 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005259 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002967 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003549 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | 0.002610 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006933 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002847 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.002548 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002967 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003549 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | 0.002610 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006933 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002847 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.010003 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006059 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006171 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011822 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
|
||
Printed all single excitations greater than 0.199634
|
||
|
||
|
||
Printed all double excitations greater than 0.002420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1185 % / 0.2729 %
|
||
|
||
||T1||/||T2|| : 15.9520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.705181 |
|
||
| 3 6 | 1 1 | 8 | | 0.705181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.002513 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.002513 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004340 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.002624 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.002624 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003761 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003761 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.002583 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.002583 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004340 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.005870 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.005870 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.003955 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.003786 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.003955 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.003786 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.002669 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.002669 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.007977 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006339 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003980 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003863 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004625 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005410 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006339 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007977 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004625 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003863 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006268 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006268 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003465 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003400 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003465 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003400 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.002563 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.004837 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.003880 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005357 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005099 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.002563 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.003880 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.004837 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.002865 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.002865 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010425 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007169 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006009 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006164 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005520 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007169 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006009 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006164 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005099 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004280 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004280 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.002639 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.006453 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002854 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.004542 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004432 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005603 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.003114 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004432 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.003918 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.003141 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005574 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003502 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003918 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003322 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | (-) 563 | -0.002521 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002521 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003589 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.002848 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003589 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | -0.002958 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002958 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | (-) 554 | -0.002609 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002659 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.003598 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.003057 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | -0.006136 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.004664 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.002609 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.002639 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.006453 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | 0.002854 |
|
||
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003169 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004542 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005603 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.003114 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004432 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004432 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.003141 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005574 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003502 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003918 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.003918 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003322 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | -0.002521 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | (-) 943 | -0.002521 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.002848 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | -0.002958 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003589 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003589 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002958 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.002659 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.004664 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.002609 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | (-) 940 | 0.002609 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005410 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003980 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | 0.003114 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012062 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003114 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007096 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005520 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010425 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.010535 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002563 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006139 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005357 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005331 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.003006 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003581 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | 0.002640 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007012 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002865 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.002563 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | 0.003006 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003581 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | -0.002640 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007012 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.002865 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.010535 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006139 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.007096 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012062 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9989
|
||
|
||
|
||
Printed all single excitations greater than 0.199608
|
||
|
||
|
||
Printed all double excitations greater than 0.002503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 62.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2345 % / 0.6157 %
|
||
|
||
||T1||/||T2|| : 10.7993
|
||
|
||
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 | 5 | | -0.702810 |
|
||
| 7 2 | 1 1 | 3 | | -0.702810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004360 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.004360 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.006309 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | -0.006309 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.005744 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005744 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006645 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.005286 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.005286 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.011934 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.010527 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.011934 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.010527 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006645 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.006588 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.007253 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.014158 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.011217 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.013043 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.007253 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.006588 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.011217 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.014158 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.005078 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.005078 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.010535 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.012772 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.010535 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.012772 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.009479 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.010338 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.014303 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.017431 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.017431 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.013714 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.014303 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005947 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005244 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006650 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005667 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005947 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005244 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006650 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.010338 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.012224 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.012224 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 277 | -0.003745 |
|
||
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | 0.006130 |
|
||
| 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | 0.005008 |
|
||
| 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | 0.003929 |
|
||
| 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | -0.004027 |
|
||
| 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | 0.003975 |
|
||
| 8 4 3 2 | 1 1 1 1 | 11 5 | (+) 362 | -0.004858 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.006054 |
|
||
| 5 1 2 3 | 4 2 1 1 | 8 7 | (-) 397 | 0.003842 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005580 |
|
||
| 8 5 3 7 | 1 3 1 1 | 11 16 | (-) 571 | 0.003796 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 638 | -0.003745 |
|
||
| 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | -0.005008 |
|
||
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | 0.006130 |
|
||
| 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | -0.004027 |
|
||
| 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | -0.003975 |
|
||
| 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | 0.003929 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.006054 |
|
||
| 5 1 3 2 | 6 2 1 1 | 11 6 | (+) 742 | -0.004858 |
|
||
| 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004059 |
|
||
| 5 1 3 2 | 2 4 1 1 | 7 8 | (-) 776 | -0.003842 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005580 |
|
||
| 5 5 3 6 | 6 5 1 1 | 11 17 | (-) 951 | -0.003796 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | -0.010060 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.014125 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | 0.004811 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | -0.007310 |
|
||
| 7 1 2 1 | 2 5 1 2 | 4 10 | (-) 1100 | 0.003894 |
|
||
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | -0.008106 |
|
||
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.010618 |
|
||
| 6 1 3 1 | 2 2 1 2 | 6 7 | (+) 1069 | 0.004001 |
|
||
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | -0.007448 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.013043 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | -0.008106 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | 0.004811 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | -0.007310 |
|
||
| 2 1 7 1 | 2 5 1 1 | 11 5 | (-) 1052 | 0.003894 |
|
||
| 2 1 7 1 | 1 1 1 2 | 10 6 | (-) 1062 | 0.003986 |
|
||
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | -0.010060 |
|
||
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | -0.007448 |
|
||
| 7 2 2 2 | 1 1 1 1 | 3 11 | (-) 1110 | 0.003986 |
|
||
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.010618 |
|
||
| 3 2 6 2 | 1 1 1 1 | 8 11 | (+) 1115 | 0.004001 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.014125 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005667 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.013714 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.009479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.003688
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -196.6292809417362832
|
||
Iter. 1: Coupled cluster CCSD energy : -196.6327172852649596
|
||
Iter. 2: Coupled cluster CCSD energy : -196.6357120045030058
|
||
Iter. 3: Coupled cluster CCSD energy : -196.6357251624338289
|
||
Iter. 4: Coupled cluster CCSD energy : -196.6357361594402278
|
||
Iter. 5: Coupled cluster CCSD energy : -196.6357349600077100
|
||
Iter. 6: Coupled cluster CCSD energy : -196.6357341009757533
|
||
Iter. 7: Coupled cluster CCSD energy : -196.6357340901876398
|
||
Iter. 8: Coupled cluster CCSD energy : -196.6357340751954439
|
||
Iter. 9: Coupled cluster CCSD energy : -196.6357340741851658
|
||
|
||
CCSD energy converged to within 0.10D-07 is -196.635734074185
|
||
Final 2-norm of the CC vector function: 6.13166500D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -196.3025121386
|
||
|
||
Total RSTAR energy: -196.6292809417
|
||
|
||
Total CCSD energy: -196.6357340742
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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 1.2828897056 34.9092046769
|
||
2 1.4405279487 39.1987594768
|
||
3 1.6167709819 43.9945763670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -195.352844368628070
|
||
@@ 1 2 -195.195206125500988
|
||
@@ 1 3 -195.018963092320888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8429 %
|
||
|
||
Double Excitation Contribution : 1.1571 %
|
||
|
||
||T1||/||T2|| : 9.2425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.701166 |
|
||
| 7 7 | 1 1 | 23 | | 0.701166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.023909 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.023909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
Printed all double excitations greater than 0.021514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8026 %
|
||
|
||
Double Excitation Contribution : 2.1974 %
|
||
|
||
||T1||/||T2|| : 6.6714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.262650 |
|
||
| 5 5 | 1 1 | 15 | | -0.429204 |
|
||
| 6 6 | 1 1 | 21 | | 0.586750 |
|
||
| 7 7 | 1 1 | 23 | | 0.586750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.035301 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.035301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.197790
|
||
|
||
Printed all double excitations greater than 0.029647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.9946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3457 %
|
||
|
||
Double Excitation Contribution : 7.6543 %
|
||
|
||
||T1||/||T2|| : 3.4734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.221522 |
|
||
| 3 3 | 1 1 | 13 | | -0.221522 |
|
||
| 5 5 | 1 1 | 15 | | 0.789627 |
|
||
| 6 6 | 1 1 | 21 | | 0.289992 |
|
||
| 7 7 | 1 1 | 23 | | 0.289992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.056091 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.056091 |
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.135510 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.135510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192193
|
||
|
||
Printed all double excitations greater than 0.055333
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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 1.1680837899 31.7851767960
|
||
2 1.2301825573 33.4749702153
|
||
3 1.4989636462 40.7888756943
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -195.467650284299822
|
||
@@ 1 2 -195.405551516876642
|
||
@@ 1 3 -195.136770427955810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 0.1649 %
|
||
|
||
||T1||/||T2|| : 18.8576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.681121 |
|
||
| 7 7 | 1 1 | 23 | | 0.681121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.199719
|
||
|
||
|
||
Printed all double excitations greater than 0.010591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.2748 %
|
||
|
||
||T1||/||T2|| : 16.4100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.700456 |
|
||
| 7 7 | 1 1 | 23 | | -0.700456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199630
|
||
|
||
|
||
Printed all double excitations greater than 0.012165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2023 % / 0.6352 %
|
||
|
||
||T1||/||T2|| : 10.8812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.479871 |
|
||
| 5 5 | 1 1 | 15 | | 0.839610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.024540 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.024540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.199161
|
||
|
||
|
||
Printed all double excitations greater than 0.018303
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.6948195078 18.9070005839
|
||
2 1.6701663862 45.4475392292
|
||
3 1.8564274300 50.5159600549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -195.940914566363830
|
||
@@ 2 2 -194.965567687995332
|
||
@@ 2 3 -194.779306644210891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6824 %
|
||
|
||
Double Excitation Contribution : 2.3176 %
|
||
|
||
||T1||/||T2|| : 6.4921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.986903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.033708 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.066634 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.052425 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.031813 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.055030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.197669
|
||
|
||
Printed all double excitations greater than 0.030448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.4475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6237 %
|
||
|
||
Double Excitation Contribution : 2.3763 %
|
||
|
||
||T1||/||T2|| : 6.4095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.977161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.031637 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.035069 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.049063 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.034040 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.034531 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035043 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.041297 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.035389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
Printed all double excitations greater than 0.030831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.5160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5071 %
|
||
|
||
Double Excitation Contribution : 96.4929 %
|
||
|
||
||T1||/||T2|| : 0.1906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.184343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.673840 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.652374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.037455
|
||
|
||
Printed all double excitations greater than 0.196462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.6616907064 18.0055200387
|
||
2 1.6322069145 44.4146094616
|
||
3 1.8223209637 49.5878758983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -195.974043367834525
|
||
@@ 2 2 -195.003527159648144
|
||
@@ 2 3 -194.813413110441132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1745 % / 0.5003 %
|
||
|
||
||T1||/||T2|| : 12.1323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.993496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.016586 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.031941 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022372 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.026645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.016429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.4146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1191 % / 0.5226 %
|
||
|
||
||T1||/||T2|| : 12.4436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.974546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018652 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.017237 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.017841 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017259 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.016785 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.016021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.1055 %
|
||
|
||
Double Excitation Contribution (+/-): 20.4873 % / 56.4072 %
|
||
|
||
||T1||/||T2|| : 0.5482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.467135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.572816 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.439723 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.224377 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.386282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.096136
|
||
|
||
|
||
Printed all double excitations greater than 0.175379
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.6948195078 18.9070005839
|
||
2 1.6701663862 45.4475392292
|
||
3 1.8564274300 50.5159600549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -195.940914566363830
|
||
@@ 3 2 -194.965567687995332
|
||
@@ 3 3 -194.779306644210891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6824 %
|
||
|
||
Double Excitation Contribution : 2.3176 %
|
||
|
||
||T1||/||T2|| : 6.4921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.986903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.031813 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.055030 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.052425 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.066634 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.033708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.197669
|
||
|
||
Printed all double excitations greater than 0.030448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.4475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6237 %
|
||
|
||
Double Excitation Contribution : 2.3763 %
|
||
|
||
||T1||/||T2|| : 6.4095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.977161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.031637 |
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.034040 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.049063 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.035069 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.034531 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035389 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.041297 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
Printed all double excitations greater than 0.030831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.5160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5071 %
|
||
|
||
Double Excitation Contribution : 96.4929 %
|
||
|
||
||T1||/||T2|| : 0.1906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.184343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.673840 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.652374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.037455
|
||
|
||
Printed all double excitations greater than 0.196462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.6616907064 18.0055200387
|
||
2 1.6322069145 44.4146094616
|
||
3 1.8223209637 49.5878758983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -195.974043367834525
|
||
@@ 3 2 -195.003527159648115
|
||
@@ 3 3 -194.813413110441132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1745 % / 0.5003 %
|
||
|
||
||T1||/||T2|| : 12.1323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.993496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.026645 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.031941 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.016586 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.016429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.4146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1191 % / 0.5226 %
|
||
|
||
||T1||/||T2|| : 12.4436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.974546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.017237 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.018652 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.017841 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017352 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.016785 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.016021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.1055 %
|
||
|
||
Double Excitation Contribution (+/-): 20.4873 % / 56.4072 %
|
||
|
||
||T1||/||T2|| : 0.5482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.467135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.224377 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.572816 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.439723 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.386282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.096136
|
||
|
||
|
||
Printed all double excitations greater than 0.175379
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 1.2697654542 34.5520756302
|
||
2 1.2828898019 34.9092072972
|
||
3 1.7063819256 46.4330141858
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -195.365968620006129
|
||
@@ 4 2 -195.352844272334266
|
||
@@ 4 3 -194.929352148608700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7396 %
|
||
|
||
Double Excitation Contribution : 1.2604 %
|
||
|
||
||T1||/||T2|| : 8.8511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.699739 |
|
||
| 7 6 | 1 1 | 8 | | -0.699739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010027 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.007456 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005230 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004574 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009544 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004826 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009544 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005294 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005294 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006704 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006704 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010027 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.004826 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009544 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009544 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.009675 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011442 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011442 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.007456 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005230 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004574 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005294 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005294 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006704 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006704 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011442 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.009675 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011442 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007116 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004689 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007116 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008039 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004689 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007116 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007116 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008039 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008039 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008039 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005917 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006180 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006180 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005937 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005917 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005937 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007436 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.020972 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.012262 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.020972 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005917 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.009092 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.004521 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012716 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007338 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007436 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.009943 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006180 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007436 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005917 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007338 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.009943 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006180 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007436 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.020972 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.009092 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.012262 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.020972 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012716 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.004521 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004753 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004753 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007756 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005540 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005540 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004495 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008097 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008097 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007756 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005434 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005540 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008097 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004495 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005540 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008097 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005434 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008594 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008594 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008594 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008594 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005194 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012359 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.004928 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.009916 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011627 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010702 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007369 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008695 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013828 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010549 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013750 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010549 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013828 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.004928 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013750 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007369 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008695 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013828 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.009916 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011627 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005194 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010702 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012359 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013828 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005647 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005462 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007534 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011557 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.006901 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004673 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005949 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.007881 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005647 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.004932 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005462 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009564 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004610 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.007881 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005949 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011557 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.006901 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007534 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009564 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004673 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.004932 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
Printed all double excitations greater than 0.004491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6422 %
|
||
|
||
Double Excitation Contribution : 1.3578 %
|
||
|
||
||T1||/||T2|| : 8.5234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700454 |
|
||
| 7 6 | 1 1 | 8 | | 0.700454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028224 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
Printed all double excitations greater than 0.023305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0089 %
|
||
|
||
Double Excitation Contribution : 99.9911 %
|
||
|
||
||T1||/||T2|| : 0.0094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.002525 |
|
||
| 3 2 | 1 1 | 3 | | -0.002525 |
|
||
| 6 7 | 1 1 | 10 | | -0.006148 |
|
||
| 7 6 | 1 1 | 8 | | -0.006148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.920733 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.325637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 1.2301819757 33.4749543881
|
||
2 1.2696678196 34.5494188577
|
||
3 1.7953455818 48.8538384152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -195.405552098514477
|
||
@@ 4 2 -195.366066254603282
|
||
@@ 4 3 -194.840388492416736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.2748 %
|
||
|
||
||T1||/||T2|| : 16.4099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700455 |
|
||
| 7 6 | 1 1 | 8 | | 0.700455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004883 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.002713 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002522 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002719 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004393 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002929 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004775 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004873 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002954 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004529 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002468 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002639 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003121 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003383 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004883 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004873 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002954 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004529 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002929 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004775 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004260 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003522 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003493 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003645 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002547 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005680 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.002713 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002522 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002719 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004393 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002639 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002468 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003383 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003121 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002547 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005680 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004260 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003522 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003493 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003645 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002612 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003519 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003519 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003992 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003035 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003992 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005354 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004889 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005354 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004889 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011331 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005907 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005944 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005889 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002951 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007899 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004016 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006632 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003791 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003670 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002882 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005173 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003092 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003719 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002951 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003791 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003670 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002882 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005173 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003092 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003719 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005889 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007899 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004016 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005907 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011331 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005944 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006632 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003808 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002743 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002569 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004050 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003808 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002781 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002743 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004050 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002569 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002781 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004231 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003410 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004231 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002684 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006182 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002460 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004411 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005610 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005671 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005328 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003589 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004296 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004615 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006184 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007184 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006184 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006828 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002460 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007184 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003589 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004296 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006828 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004411 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005610 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002684 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005671 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005328 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006182 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004615 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002698 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002497 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003381 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003967 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005477 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005020 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002510 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004510 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002672 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003428 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002698 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002553 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002497 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004113 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003428 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004510 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005477 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005020 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003381 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004113 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002510 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002553 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003967 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199630
|
||
|
||
|
||
Printed all double excitations greater than 0.002433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1041 % / 0.3271 %
|
||
|
||
||T1||/||T2|| : 15.1959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702738 |
|
||
| 7 6 | 1 1 | 8 | | -0.702738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015026 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199568
|
||
|
||
|
||
Printed all double excitations greater than 0.013133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.8538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0244 % / 94.6226 %
|
||
|
||
||T1||/||T2|| : 0.2378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.162730 |
|
||
| 3 2 | 1 1 | 3 | | 0.162730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.460335 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.496658 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.460335 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.496658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.046273
|
||
|
||
|
||
Printed all double excitations greater than 0.194573
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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 0.8553615251 23.2755710978
|
||
2 0.9293266728 25.2882651504
|
||
3 1.4885852944 40.5064663755
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -195.780372549088270
|
||
@@ 5 2 -195.706407401374349
|
||
@@ 5 3 -195.147148779773516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5336 %
|
||
|
||
Double Excitation Contribution : 1.4664 %
|
||
|
||
||T1||/||T2|| : 8.1972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701430 |
|
||
| 3 7 | 1 1 | 24 | | -0.701430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.030956 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033029 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.030956 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
Printed all double excitations greater than 0.024219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4393 %
|
||
|
||
Double Excitation Contribution : 1.5607 %
|
||
|
||
||T1||/||T2|| : 7.9418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.698453 |
|
||
| 3 7 | 1 1 | 24 | | 0.698453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.030686 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.031490 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.030686 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.031490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
Printed all double excitations greater than 0.024986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0614 %
|
||
|
||
Double Excitation Contribution : 2.9386 %
|
||
|
||
||T1||/||T2|| : 5.7472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.963221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.043130 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.050858 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.036957 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.052680 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.052680 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.041840 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.038410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.197040
|
||
|
||
Printed all double excitations greater than 0.034284
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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 0.7806412789 21.2423297712
|
||
2 0.8246602774 22.4401476506
|
||
3 1.4235402239 38.7364999704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -195.855092795252176
|
||
@@ 5 2 -195.811073796801224
|
||
@@ 5 3 -195.212193850303436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0996 % / 0.2679 %
|
||
|
||
||T1||/||T2|| : 16.4644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701668 |
|
||
| 3 7 | 1 1 | 24 | | 0.701668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015116 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199632
|
||
|
||
|
||
Printed all double excitations greater than 0.012125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0969 % / 0.3182 %
|
||
|
||
||T1||/||T2|| : 15.4896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.704551 |
|
||
| 3 7 | 1 1 | 24 | | 0.704551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015440 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199585
|
||
|
||
|
||
Printed all double excitations greater than 0.012885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2370 % / 0.5603 %
|
||
|
||
||T1||/||T2|| : 11.1547
|
||
|
||
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 | 17 | | 0.273402 |
|
||
| 5 1 | 1 2 | 7 | | 0.946529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.022186 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.026221 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.022186 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.026221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199201
|
||
|
||
|
||
Printed all double excitations greater than 0.017858
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.8617953792 23.4506451725
|
||
2 1.2157692202 33.0827633614
|
||
3 1.6848008953 45.8457644804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -195.773938695031575
|
||
@@ 6 2 -195.419964853989057
|
||
@@ 6 3 -194.950933178845503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8634 %
|
||
|
||
Double Excitation Contribution : 2.1366 %
|
||
|
||
||T1||/||T2|| : 6.7677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.985211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.030342 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.032846 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.032325 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.064072 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.045565 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.030310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
Printed all double excitations greater than 0.029235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1883 %
|
||
|
||
Double Excitation Contribution : 1.8117 %
|
||
|
||
||T1||/||T2|| : 7.3617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.985146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039997 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.027068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.198180
|
||
|
||
Printed all double excitations greater than 0.026920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8260 %
|
||
|
||
Double Excitation Contribution : 82.1740 %
|
||
|
||
||T1||/||T2|| : 0.4658
|
||
|
||
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 | 12 | | -0.246602 |
|
||
| 5 2 | 1 1 | 5 | | -0.336751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.703956 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.184258 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.496967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.084442
|
||
|
||
Printed all double excitations greater than 0.181300
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.8520499851 23.1854595117
|
||
2 1.1638779699 31.6707306134
|
||
3 1.6646117599 45.2963901583
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -195.783684089046176
|
||
@@ 6 2 -195.471856104251003
|
||
@@ 6 3 -194.971122314314073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1175 % / 0.4373 %
|
||
|
||
||T1||/||T2|| : 13.3882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.994201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.017812 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.026694 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.016569 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.023525 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.015769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199444
|
||
|
||
|
||
Printed all double excitations greater than 0.014897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.4024 %
|
||
|
||
||T1||/||T2|| : 13.4314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.984852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.2964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.2696 %
|
||
|
||
Double Excitation Contribution (+/-): 8.6281 % / 68.1023 %
|
||
|
||
||T1||/||T2|| : 0.5507
|
||
|
||
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 | 12 | | -0.346889 |
|
||
| 5 2 | 1 1 | 5 | | 0.327484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.556119 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.287407 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.584447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.096477
|
||
|
||
|
||
Printed all double excitations greater than 0.175192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.8617953792 23.4506451725
|
||
2 1.2157692202 33.0827633614
|
||
3 1.6848008953 45.8457644804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -195.773938695031575
|
||
@@ 7 2 -195.419964853989086
|
||
@@ 7 3 -194.950933178845531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8634 %
|
||
|
||
Double Excitation Contribution : 2.1366 %
|
||
|
||
||T1||/||T2|| : 6.7677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.985211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.032846 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.030342 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.030310 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.032325 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.045565 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.064072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
Printed all double excitations greater than 0.029235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1883 %
|
||
|
||
Double Excitation Contribution : 1.8117 %
|
||
|
||
||T1||/||T2|| : 7.3617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.985146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.027068 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.198180
|
||
|
||
Printed all double excitations greater than 0.026920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8260 %
|
||
|
||
Double Excitation Contribution : 82.1740 %
|
||
|
||
||T1||/||T2|| : 0.4658
|
||
|
||
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 | 12 | | -0.246602 |
|
||
| 5 3 | 1 1 | 6 | | -0.336751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.703956 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.184258 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.496967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.084442
|
||
|
||
Printed all double excitations greater than 0.181300
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.8520499851 23.1854595117
|
||
2 1.1638779699 31.6707306134
|
||
3 1.6646117599 45.2963901583
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -195.783684089046176
|
||
@@ 7 2 -195.471856104251003
|
||
@@ 7 3 -194.971122314314073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1175 % / 0.4373 %
|
||
|
||
||T1||/||T2|| : 13.3882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.994201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.016569 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.015769 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.017812 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.023525 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.026694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199444
|
||
|
||
|
||
Printed all double excitations greater than 0.014897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.4024 %
|
||
|
||
||T1||/||T2|| : 13.4314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.984852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.2964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.2696 %
|
||
|
||
Double Excitation Contribution (+/-): 8.6281 % / 68.1023 %
|
||
|
||
||T1||/||T2|| : 0.5507
|
||
|
||
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 | 12 | | -0.346889 |
|
||
| 5 3 | 1 1 | 6 | | 0.327484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.556119 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.287407 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.584447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.096477
|
||
|
||
|
||
Printed all double excitations greater than 0.175192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 0.8553615071 23.2755706086
|
||
2 0.8569756302 23.3194931327
|
||
3 1.7657229155 48.0477646618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -195.780372567066991
|
||
@@ 8 2 -195.778758443956860
|
||
@@ 8 3 -194.870011158691597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5336 %
|
||
|
||
Double Excitation Contribution : 1.4664 %
|
||
|
||
||T1||/||T2|| : 8.1972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701432 |
|
||
| 3 6 | 1 1 | 8 | | 0.701428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.031920 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.031920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
Printed all double excitations greater than 0.024219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5695 %
|
||
|
||
Double Excitation Contribution : 1.4305 %
|
||
|
||
||T1||/||T2|| : 8.3011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.701437 |
|
||
| 3 6 | 1 1 | 8 | | 0.701436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.031702 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.031702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.198564
|
||
|
||
Printed all double excitations greater than 0.023920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0184 %
|
||
|
||
Double Excitation Contribution : 99.9816 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.009145 |
|
||
| 3 6 | 1 1 | 8 | | -0.009145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.701367 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.701384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.002716
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 0.8246584135 22.4400969319
|
||
2 0.8591865110 23.3796542602
|
||
3 1.7518921605 47.6714106735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -195.811075660677716
|
||
@@ 8 2 -195.776547563136376
|
||
@@ 8 3 -194.883841913694710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0968 % / 0.3183 %
|
||
|
||
||T1||/||T2|| : 15.4886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704551 |
|
||
| 3 6 | 1 1 | 8 | | 0.704551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014780 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.012886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1071 % / 0.3446 %
|
||
|
||
||T1||/||T2|| : 14.8443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.704911 |
|
||
| 3 6 | 1 1 | 8 | | 0.704911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014922 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199548
|
||
|
||
|
||
Printed all double excitations greater than 0.013443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.6714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0737 % / 99.9192 %
|
||
|
||
||T1||/||T2|| : 0.0084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.005127 |
|
||
| 3 6 | 1 1 | 8 | | -0.005127 |
|
||
| 6 3 | 1 1 | 5 | | -0.002899 |
|
||
| 7 2 | 1 1 | 3 | | -0.002899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.700710 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.700710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.001679
|
||
|
||
|
||
Printed all double excitations greater than 0.199993
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -196.6357340741851658
|
||
Iter. 1: Coupled cluster CC3 energy : -196.6391407842755541
|
||
Iter. 2: Coupled cluster CC3 energy : -196.6389979187378572
|
||
Iter. 3: Coupled cluster CC3 energy : -196.6390268796953080
|
||
Iter. 4: Coupled cluster CC3 energy : -196.6390294057565882
|
||
Iter. 5: Coupled cluster CC3 energy : -196.6390291062028552
|
||
Iter. 6: Coupled cluster CC3 energy : -196.6390291381434281
|
||
Iter. 7: Coupled cluster CC3 energy : -196.6390291431544028
|
||
|
||
CC3 energy converged to within 0.10D-07 is -196.639029143154
|
||
Final 2-norm of the CC vector function: 2.43738471D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -196.3025121386
|
||
|
||
Total RSTAR energy: -196.6357340742
|
||
|
||
Total CC3 energy: -196.6390291432
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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= 1.616771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2828750182 34.9088050134
|
||
2 1.4371612803 39.1071477709
|
||
3 1.5018143460 40.8664471817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -195.356154124961762
|
||
@@ 1 2 -195.201867862819228
|
||
@@ 1 3 -195.137214797128934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7893 %
|
||
|
||
Double Excitation Contribution : 1.2107 %
|
||
|
||
||T1||/||T2|| : 9.0332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.700926 |
|
||
| 7 7 | 1 1 | 23 | | 0.700926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024430 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
Printed all double excitations greater than 0.022006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9110 %
|
||
|
||
Double Excitation Contribution : 4.0890 %
|
||
|
||
||T1||/||T2|| : 4.8431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.247163 |
|
||
| 5 5 | 1 1 | 15 | | -0.421092 |
|
||
| 6 6 | 1 1 | 21 | | 0.586089 |
|
||
| 7 7 | 1 1 | 23 | | 0.586089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.093427 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.093427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.195868
|
||
|
||
Printed all double excitations greater than 0.040443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0045 %
|
||
|
||
Double Excitation Contribution : 99.9955 %
|
||
|
||
||T1||/||T2|| : 0.0067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.004361 |
|
||
| 7 7 | 1 1 | 23 | | 0.004361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.655366 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.655366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9268
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
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= 1.501814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.282879 34.908906
|
||
2 1.437396 39.113538
|
||
3 1.507867 41.031152
|
||
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= 1.507867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.282879 34.908918
|
||
2 1.437391 39.113399
|
||
3 1.507559 41.022758
|
||
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= 1.507559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.282879 34.908917
|
||
2 1.437391 39.113406
|
||
3 1.507574 41.023167
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -195.131455442746557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7905 %
|
||
|
||
Double Excitation Contribution : 1.2095 %
|
||
|
||
||T1||/||T2|| : 9.0377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.700930 |
|
||
| 7 7 | 1 1 | 23 | | 0.700930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024416 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
Printed all double excitations greater than 0.021995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1058 %
|
||
|
||
Double Excitation Contribution : 3.8942 %
|
||
|
||
||T1||/||T2|| : 4.9678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.247981 |
|
||
| 5 5 | 1 1 | 15 | | -0.420575 |
|
||
| 6 6 | 1 1 | 21 | | 0.586855 |
|
||
| 7 7 | 1 1 | 23 | | 0.586855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.088859 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.088859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.196067
|
||
|
||
Printed all double excitations greater than 0.039468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0052 %
|
||
|
||
Double Excitation Contribution : 99.9948 %
|
||
|
||
||T1||/||T2|| : 0.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.004756 |
|
||
| 7 7 | 1 1 | 23 | | 0.004756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.654838 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.654838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199995
|
||
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= 1.437391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.282880 34.908953
|
||
2 1.437513 39.116709
|
||
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= 1.437513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.282880 34.908953
|
||
2 1.437513 39.116706
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -195.201516591051501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7912 %
|
||
|
||
Double Excitation Contribution : 1.2088 %
|
||
|
||
||T1||/||T2|| : 9.0404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.700933 |
|
||
| 7 7 | 1 1 | 23 | | 0.700933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024403 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
Printed all double excitations greater than 0.021989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1987 %
|
||
|
||
Double Excitation Contribution : 3.8013 %
|
||
|
||
||T1||/||T2|| : 5.0306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.248348 |
|
||
| 5 5 | 1 1 | 15 | | -0.420350 |
|
||
| 6 6 | 1 1 | 21 | | 0.587217 |
|
||
| 7 7 | 1 1 | 23 | | 0.587217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.086599 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.086599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.196162
|
||
|
||
Printed all double excitations greater than 0.038994
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.282880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.282886 34.909102
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -195.356143209930224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7927 %
|
||
|
||
Double Excitation Contribution : 1.2073 %
|
||
|
||
||T1||/||T2|| : 9.0460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.700939 |
|
||
| 7 7 | 1 1 | 23 | | 0.700939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024382 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
Printed all double excitations greater than 0.021975
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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= 1.498964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1690151135 31.8105194001
|
||
2 1.2303610574 33.4798274489
|
||
3 1.5039350017 40.9241531581
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -195.470014029675070
|
||
@@ 1 2 -195.408668085790026
|
||
@@ 1 3 -195.135094141452100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1204 % / 0.1744 %
|
||
|
||
||T1||/||T2|| : 18.3929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.681497 |
|
||
| 7 7 | 1 1 | 23 | | 0.681497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.199705
|
||
|
||
|
||
Printed all double excitations greater than 0.010858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1012 % / 0.2873 %
|
||
|
||
||T1||/||T2|| : 16.0118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.700356 |
|
||
| 7 7 | 1 1 | 23 | | -0.700356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199611
|
||
|
||
|
||
Printed all double excitations greater than 0.012466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.7089 %
|
||
|
||
||T1||/||T2|| : 10.2019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.481312 |
|
||
| 5 5 | 1 1 | 15 | | 0.838076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.026585 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.026585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019511
|
||
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= 1.503935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.169017 31.810566
|
||
2 1.230362 33.479854
|
||
3 1.503945 40.924416
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -195.135084467435831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1204 % / 0.1744 %
|
||
|
||
||T1||/||T2|| : 18.3929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.681497 |
|
||
| 7 7 | 1 1 | 23 | | 0.681497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.199705
|
||
|
||
|
||
Printed all double excitations greater than 0.010858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1012 % / 0.2873 %
|
||
|
||
||T1||/||T2|| : 16.0118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.700356 |
|
||
| 7 7 | 1 1 | 23 | | -0.700356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199611
|
||
|
||
|
||
Printed all double excitations greater than 0.012466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.7089 %
|
||
|
||
||T1||/||T2|| : 10.2019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.481312 |
|
||
| 5 5 | 1 1 | 15 | | 0.838076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.026585 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.026585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019511
|
||
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= 1.230362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.168959 31.809003
|
||
2 1.230355 33.479653
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -195.408674493523819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1200 % / 0.1739 %
|
||
|
||
||T1||/||T2|| : 18.4187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.681476 |
|
||
| 7 7 | 1 1 | 23 | | 0.681476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199706
|
||
|
||
|
||
Printed all double excitations greater than 0.010843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1009 % / 0.2867 %
|
||
|
||
||T1||/||T2|| : 16.0309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.700360 |
|
||
| 7 7 | 1 1 | 23 | | -0.700360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199612
|
||
|
||
|
||
Printed all double excitations greater than 0.012452
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.168959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.168941 31.808501
|
||
|
||
Converged root to diff. 0.000018 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -195.470088217518537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1200 % / 0.1739 %
|
||
|
||
||T1||/||T2|| : 18.4187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.681476 |
|
||
| 7 7 | 1 1 | 23 | | 0.681476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199706
|
||
|
||
|
||
Printed all double excitations greater than 0.010843
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.856427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7023337550 19.1114736507
|
||
2 1.6723619144 45.5072825907
|
||
3 1.7244232507 46.9239436154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -195.936695388163002
|
||
@@ 2 2 -194.966667228758240
|
||
@@ 2 3 -194.914605892452755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3230 %
|
||
|
||
Double Excitation Contribution : 2.6770 %
|
||
|
||
||T1||/||T2|| : 6.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.985032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037336 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072933 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058376 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033801 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.061016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197305
|
||
|
||
Printed all double excitations greater than 0.032723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0192 %
|
||
|
||
Double Excitation Contribution : 2.9808 %
|
||
|
||
||T1||/||T2|| : 5.7051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037389 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.050973 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036181 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035573 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035897 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.042374 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.036262 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196997
|
||
|
||
Printed all double excitations greater than 0.034530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5406 %
|
||
|
||
Double Excitation Contribution : 99.4594 %
|
||
|
||
||T1||/||T2|| : 0.0737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.042532 |
|
||
| 2 1 | 1 2 | 3 | | 0.057480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.610512 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.738052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.014705
|
||
|
||
Printed all double excitations greater than 0.199459
|
||
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= 1.724423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.702002 19.102442
|
||
2 1.672296 45.505492
|
||
3 1.728345 47.030652
|
||
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= 1.728345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.702012 19.102723
|
||
2 1.672298 45.505557
|
||
3 1.728238 47.027750
|
||
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= 1.728238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.702012 19.102716
|
||
2 1.672298 45.505555
|
||
3 1.728241 47.027829
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -194.910788168005325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3362 %
|
||
|
||
Double Excitation Contribution : 2.6638 %
|
||
|
||
||T1||/||T2|| : 6.0449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.985100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037195 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072708 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058147 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033722 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.060789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197318
|
||
|
||
Printed all double excitations greater than 0.032642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0618 %
|
||
|
||
Double Excitation Contribution : 2.9382 %
|
||
|
||
||T1||/||T2|| : 5.7476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037306 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.050948 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036118 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035564 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035888 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.042365 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.036253 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.057681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197040
|
||
|
||
Printed all double excitations greater than 0.034282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5159 %
|
||
|
||
Double Excitation Contribution : 99.4841 %
|
||
|
||
||T1||/||T2|| : 0.0720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.044209 |
|
||
| 2 1 | 1 2 | 3 | | 0.053955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.613031 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.736072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.014365
|
||
|
||
Printed all double excitations greater than 0.199483
|
||
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= 1.672298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701881 19.099163
|
||
2 1.672271 45.504821
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -194.966757683934617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3410 %
|
||
|
||
Double Excitation Contribution : 2.6590 %
|
||
|
||
||T1||/||T2|| : 6.0505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.985125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037148 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072628 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058068 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033692 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.060711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197323
|
||
|
||
Printed all double excitations greater than 0.032613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0759 %
|
||
|
||
Double Excitation Contribution : 2.9241 %
|
||
|
||
||T1||/||T2|| : 5.7619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037275 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.050936 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036090 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035560 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035883 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.042360 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.036249 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.056957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197054
|
||
|
||
Printed all double excitations greater than 0.034200
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700143 19.051849
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.700143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700140 19.051776
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -195.938889252832013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4133 %
|
||
|
||
Double Excitation Contribution : 2.5867 %
|
||
|
||
||T1||/||T2|| : 6.1368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.985499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.036392 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.071340 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056808 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033267 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197396
|
||
|
||
Printed all double excitations greater than 0.032166
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.822321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6695658665 18.2198140484
|
||
2 1.6344946395 44.4768616255
|
||
3 1.6970074278 46.1779211247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -195.969463276611094
|
||
@@ 2 2 -195.004534503618032
|
||
@@ 2 3 -194.942021715366593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2017 % / 0.5775 %
|
||
|
||
||T1||/||T2|| : 11.2843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.992886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018473 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035106 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025116 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.017655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.4769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1307 % / 0.6380 %
|
||
|
||
||T1||/||T2|| : 11.3618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019901 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018275 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.018492 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017647 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017781 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.025824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199230
|
||
|
||
|
||
Printed all double excitations greater than 0.017535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1344 %
|
||
|
||
Double Excitation Contribution (+/-): 53.3436 % / 44.5220 %
|
||
|
||
||T1||/||T2|| : 0.1477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.126160 |
|
||
| 2 1 | 1 2 | 3 | | 0.069455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.496726 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.715139 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.324861 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.253189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.029219
|
||
|
||
|
||
Printed all double excitations greater than 0.197854
|
||
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= 1.697007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669244 18.211063
|
||
2 1.634427 44.475034
|
||
3 1.700588 46.275354
|
||
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= 1.700588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669256 18.211379
|
||
2 1.634431 44.475125
|
||
3 1.700490 46.272692
|
||
|
||
Converged root to diff. 0.000098 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -194.938538936171028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2007 % / 0.5749 %
|
||
|
||
||T1||/||T2|| : 11.3108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.992906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018405 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035000 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025010 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199223
|
||
|
||
|
||
Printed all double excitations greater than 0.017614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.4751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1302 % / 0.6315 %
|
||
|
||
||T1||/||T2|| : 11.4144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019858 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018238 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.018478 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017641 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017773 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.025034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2156 %
|
||
|
||
Double Excitation Contribution (+/-): 52.4812 % / 45.3032 %
|
||
|
||
||T1||/||T2|| : 0.1505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.130683 |
|
||
| 2 1 | 1 2 | 3 | | 0.066785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.501979 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.709202 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.321335 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.261696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.029770
|
||
|
||
|
||
Printed all double excitations greater than 0.197772
|
||
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= 1.634431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669095 18.207011
|
||
2 1.634397 44.474196
|
||
|
||
Converged root to diff. 0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -195.004632470775221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2003 % / 0.5737 %
|
||
|
||
||T1||/||T2|| : 11.3228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.992916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018377 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034954 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024966 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199225
|
||
|
||
|
||
Printed all double excitations greater than 0.017595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.4742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1300 % / 0.6307 %
|
||
|
||
||T1||/||T2|| : 11.4215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019845 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018226 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.018470 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017636 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017768 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.024998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199238
|
||
|
||
|
||
Printed all double excitations greater than 0.017444
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.667328 18.158919
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.667328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.667325 18.158825
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -195.971704587781090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.5584 %
|
||
|
||
||T1||/||T2|| : 11.4791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.993031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.017993 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034313 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024376 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.856427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7023337550 19.1114736507
|
||
2 1.6723619144 45.5072825907
|
||
3 1.7244232507 46.9239436154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -195.936695388163002
|
||
@@ 3 2 -194.966667228758268
|
||
@@ 3 3 -194.914605892452727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3230 %
|
||
|
||
Double Excitation Contribution : 2.6770 %
|
||
|
||
||T1||/||T2|| : 6.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.985032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033801 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.061016 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058376 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072933 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197305
|
||
|
||
Printed all double excitations greater than 0.032723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0192 %
|
||
|
||
Double Excitation Contribution : 2.9808 %
|
||
|
||
||T1||/||T2|| : 5.7051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036181 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.050973 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037389 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035573 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.036262 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.042374 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035897 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196997
|
||
|
||
Printed all double excitations greater than 0.034530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5406 %
|
||
|
||
Double Excitation Contribution : 99.4594 %
|
||
|
||
||T1||/||T2|| : 0.0737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.042532 |
|
||
| 3 1 | 1 2 | 3 | | 0.057480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.610512 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.738052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.014705
|
||
|
||
Printed all double excitations greater than 0.199459
|
||
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= 1.724423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.702002 19.102442
|
||
2 1.672296 45.505492
|
||
3 1.728345 47.030652
|
||
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= 1.728345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.702012 19.102723
|
||
2 1.672298 45.505557
|
||
3 1.728238 47.027750
|
||
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= 1.728238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.702012 19.102716
|
||
2 1.672298 45.505555
|
||
3 1.728241 47.027829
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -194.910788168005325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3362 %
|
||
|
||
Double Excitation Contribution : 2.6638 %
|
||
|
||
||T1||/||T2|| : 6.0449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.985100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033722 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060789 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058147 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072708 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197318
|
||
|
||
Printed all double excitations greater than 0.032642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0618 %
|
||
|
||
Double Excitation Contribution : 2.9382 %
|
||
|
||
||T1||/||T2|| : 5.7476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036118 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.050948 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037306 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035564 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.036253 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.042365 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035888 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.057681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197040
|
||
|
||
Printed all double excitations greater than 0.034282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5159 %
|
||
|
||
Double Excitation Contribution : 99.4841 %
|
||
|
||
||T1||/||T2|| : 0.0720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.044209 |
|
||
| 3 1 | 1 2 | 3 | | 0.053955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.613031 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.736072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.014365
|
||
|
||
Printed all double excitations greater than 0.199483
|
||
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= 1.672298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701881 19.099163
|
||
2 1.672271 45.504821
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -194.966757683934617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3410 %
|
||
|
||
Double Excitation Contribution : 2.6590 %
|
||
|
||
||T1||/||T2|| : 6.0505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.985125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033692 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060711 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058068 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072628 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197323
|
||
|
||
Printed all double excitations greater than 0.032613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0759 %
|
||
|
||
Double Excitation Contribution : 2.9241 %
|
||
|
||
||T1||/||T2|| : 5.7619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036090 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.050936 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037275 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035560 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.036249 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.042360 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035883 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.056957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197054
|
||
|
||
Printed all double excitations greater than 0.034200
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700143 19.051849
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.700143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700140 19.051776
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -195.938889252832041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4133 %
|
||
|
||
Double Excitation Contribution : 2.5867 %
|
||
|
||
||T1||/||T2|| : 6.1368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.985499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033267 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059487 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056808 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.071340 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.036392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197396
|
||
|
||
Printed all double excitations greater than 0.032166
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.822321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6695658665 18.2198140484
|
||
2 1.6344946395 44.4768616255
|
||
3 1.6970074278 46.1779211247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -195.969463276611123
|
||
@@ 3 2 -195.004534503618061
|
||
@@ 3 3 -194.942021715366565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2017 % / 0.5775 %
|
||
|
||
||T1||/||T2|| : 11.2843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.992886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029544 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035106 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018473 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.017655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.4769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1307 % / 0.6380 %
|
||
|
||
||T1||/||T2|| : 11.3618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018275 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019901 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.018492 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017781 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017647 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.025824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199230
|
||
|
||
|
||
Printed all double excitations greater than 0.017535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1344 %
|
||
|
||
Double Excitation Contribution (+/-): 53.3436 % / 44.5220 %
|
||
|
||
||T1||/||T2|| : 0.1477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.126160 |
|
||
| 3 1 | 1 2 | 3 | | 0.069455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.324861 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.496726 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.715139 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.253189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.029219
|
||
|
||
|
||
Printed all double excitations greater than 0.197854
|
||
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= 1.697007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669244 18.211063
|
||
2 1.634427 44.475034
|
||
3 1.700588 46.275354
|
||
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= 1.700588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669256 18.211379
|
||
2 1.634431 44.475125
|
||
3 1.700490 46.272692
|
||
|
||
Converged root to diff. 0.000098 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -194.938538936171000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2007 % / 0.5749 %
|
||
|
||
||T1||/||T2|| : 11.3108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.992906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029442 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035000 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018405 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199223
|
||
|
||
|
||
Printed all double excitations greater than 0.017614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.4751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1302 % / 0.6315 %
|
||
|
||
||T1||/||T2|| : 11.4144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018238 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019858 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.018478 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017773 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017641 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.025034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2156 %
|
||
|
||
Double Excitation Contribution (+/-): 52.4812 % / 45.3032 %
|
||
|
||
||T1||/||T2|| : 0.1505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.130683 |
|
||
| 3 1 | 1 2 | 3 | | 0.066785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.321335 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.501979 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.709202 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.261696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.029770
|
||
|
||
|
||
Printed all double excitations greater than 0.197772
|
||
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= 1.634431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.669095 18.207011
|
||
2 1.634397 44.474196
|
||
|
||
Converged root to diff. 0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -195.004632470775221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2003 % / 0.5737 %
|
||
|
||
||T1||/||T2|| : 11.3228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.992916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029398 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034954 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018377 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199225
|
||
|
||
|
||
Printed all double excitations greater than 0.017595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.4742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1300 % / 0.6307 %
|
||
|
||
||T1||/||T2|| : 11.4215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018226 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019845 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.018470 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017768 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017636 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.024998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199238
|
||
|
||
|
||
Printed all double excitations greater than 0.017444
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.667328 18.158919
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.667328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.667325 18.158825
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -195.971704587781090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.5584 %
|
||
|
||
||T1||/||T2|| : 11.4791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.993031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028804 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034313 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.017993 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.706382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2698244014 34.5536796669
|
||
2 1.2828732577 34.9087571069
|
||
3 1.4967944388 40.7298485586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -195.369204741709837
|
||
@@ 4 2 -195.356155885492228
|
||
@@ 4 3 -195.142234704316309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6868 %
|
||
|
||
Double Excitation Contribution : 1.3132 %
|
||
|
||
||T1||/||T2|| : 8.6688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.699499 |
|
||
| 7 6 | 1 1 | 8 | | -0.699499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010144 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008121 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005375 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004617 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009673 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005032 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009673 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005429 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005429 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006759 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006759 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010144 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005032 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009673 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009673 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010092 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011562 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011562 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008121 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005375 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004617 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005429 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005429 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006759 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006759 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011562 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010092 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011562 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007310 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005117 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007310 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008102 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005117 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007310 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007310 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008102 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008102 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008102 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006033 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006305 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006305 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005676 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006033 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005676 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007551 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021499 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011999 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021499 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006033 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008700 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013001 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007164 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007551 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010100 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006305 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007551 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006033 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007164 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010100 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006305 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007551 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021499 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008700 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011999 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021499 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013001 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007881 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005633 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005633 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004646 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008254 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008254 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007881 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005516 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005633 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008254 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004646 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005633 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008254 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005516 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008876 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008876 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008876 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008876 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005386 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012732 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005085 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010131 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011857 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010911 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007544 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008821 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014203 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010737 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013976 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010737 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014203 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005085 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013976 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007544 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008821 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014203 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010131 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011857 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005386 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010911 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012732 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014203 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005843 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005589 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008657 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011818 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008051 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004948 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006822 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008251 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005843 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005117 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005589 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009776 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004696 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008251 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006822 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011818 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008051 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008657 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009776 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004948 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005117 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
Printed all double excitations greater than 0.004584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5765 %
|
||
|
||
Double Excitation Contribution : 1.4235 %
|
||
|
||
||T1||/||T2|| : 8.3216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700170 |
|
||
| 7 6 | 1 1 | 8 | | 0.700170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028858 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
Printed all double excitations greater than 0.023862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0020 %
|
||
|
||
Double Excitation Contribution : 99.9980 %
|
||
|
||
||T1||/||T2|| : 0.0044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.002860 |
|
||
| 7 6 | 1 1 | 8 | | -0.002860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.940859 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.283641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
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= 1.496794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.269822 34.553628
|
||
2 1.282877 34.908869
|
||
3 1.508121 41.038055
|
||
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= 1.508121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.269823 34.553650
|
||
2 1.282878 34.908883
|
||
3 1.507545 41.022386
|
||
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= 1.507545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.269823 34.553649
|
||
2 1.282878 34.908882
|
||
3 1.507574 41.023186
|
||
|
||
Converged root to diff. -0.000029 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -195.131454738205690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6891 %
|
||
|
||
Double Excitation Contribution : 1.3109 %
|
||
|
||
||T1||/||T2|| : 8.6766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.699507 |
|
||
| 7 6 | 1 1 | 8 | | -0.699507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010142 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008081 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005372 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004616 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009670 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005023 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009670 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005426 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005426 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006758 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006758 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010142 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005023 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009670 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009670 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010077 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011559 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011559 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008081 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005372 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004616 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005426 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005426 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006758 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006758 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011559 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010077 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011559 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007305 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005099 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007305 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008100 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005099 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007305 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007305 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008100 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008100 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008100 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006030 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006302 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006302 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005687 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006030 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005687 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007548 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021461 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011995 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021461 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006030 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008697 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012980 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007159 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007548 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010088 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006302 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007548 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006030 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007159 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010088 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006302 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007548 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021461 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008697 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011995 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021461 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012980 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007878 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005631 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005631 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004642 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008250 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008250 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007878 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005514 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005631 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008250 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004642 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005631 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008250 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005514 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008870 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008870 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008870 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008870 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005375 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012719 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005080 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010120 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011853 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010906 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007542 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008820 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014187 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010728 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013972 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010728 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014187 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005080 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013972 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007542 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008820 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014187 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010120 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011853 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005375 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010906 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012719 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014187 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005837 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005587 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008618 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011812 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008010 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004938 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006791 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008241 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005837 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005112 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005587 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009771 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004695 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008241 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006791 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011812 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008010 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008618 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009771 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004938 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005112 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
Printed all double excitations greater than 0.004580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5795 %
|
||
|
||
Double Excitation Contribution : 1.4205 %
|
||
|
||
||T1||/||T2|| : 8.3305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700181 |
|
||
| 7 6 | 1 1 | 8 | | 0.700181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028820 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
Printed all double excitations greater than 0.023837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0027 %
|
||
|
||
Double Excitation Contribution : 99.9973 %
|
||
|
||
||T1||/||T2|| : 0.0052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.003411 |
|
||
| 7 6 | 1 1 | 8 | | -0.003411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.939732 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.286242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
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= 1.282878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.269823 34.553646
|
||
2 1.282883 34.909030
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -195.356145873501163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6912 %
|
||
|
||
Double Excitation Contribution : 1.3088 %
|
||
|
||
||T1||/||T2|| : 8.6837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.699514 |
|
||
| 7 6 | 1 1 | 8 | | -0.699514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010139 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008051 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005368 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004615 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009666 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005016 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009666 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005423 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005423 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006757 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006757 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010139 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005016 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009666 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009666 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010063 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011557 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011557 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008051 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005368 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004615 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005423 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005423 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006757 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006757 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011557 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010063 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011557 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007300 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005083 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007300 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008099 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005083 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007300 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007300 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008099 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008099 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008099 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006028 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006299 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006299 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005698 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006028 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005698 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007546 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021427 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011991 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021427 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006028 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008697 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012959 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007156 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007546 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010078 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006299 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007546 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006028 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007156 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010078 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006299 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007546 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021427 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008697 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011991 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021427 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012959 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007875 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005629 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005629 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004639 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008246 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008246 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007875 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005512 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005629 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008246 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004639 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005629 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008246 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005512 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008862 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008862 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008862 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008862 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005367 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012707 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005075 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010108 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011848 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010901 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007538 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008817 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014174 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010718 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013967 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010718 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014174 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005075 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013967 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007538 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008817 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014174 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010108 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011848 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005367 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010901 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012707 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014174 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005833 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005585 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008579 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011807 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007968 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004928 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006760 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008233 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005833 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005108 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005585 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009768 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004693 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008233 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006760 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011807 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007968 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008579 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009768 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004928 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005108 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
Printed all double excitations greater than 0.004576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5823 %
|
||
|
||
Double Excitation Contribution : 1.4177 %
|
||
|
||
||T1||/||T2|| : 8.3389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700190 |
|
||
| 7 6 | 1 1 | 8 | | 0.700190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028778 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
Printed all double excitations greater than 0.023813
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.269823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.269822 34.553624
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -195.369206775492756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6912 %
|
||
|
||
Double Excitation Contribution : 1.3088 %
|
||
|
||
||T1||/||T2|| : 8.6837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.699514 |
|
||
| 7 6 | 1 1 | 8 | | -0.699514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010139 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008051 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005368 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004615 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009666 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005016 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009666 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005423 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005423 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006757 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006757 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010139 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005016 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009666 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009666 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010063 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011557 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011557 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008051 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005368 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004615 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005423 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005423 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006757 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006757 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011557 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010063 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011557 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007300 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005083 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007300 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008099 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005083 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007300 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007300 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008099 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008099 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008099 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006028 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006299 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006299 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005698 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006028 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005698 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007546 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021427 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011991 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021427 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006028 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008697 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012959 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007156 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007546 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010078 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006299 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007546 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006028 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007156 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010078 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006299 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007546 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021427 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008697 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011991 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021427 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012959 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007875 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005629 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005629 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004639 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008246 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008246 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007875 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005512 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005629 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008246 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004639 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005629 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008246 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005512 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008862 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008862 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008862 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008862 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005367 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012707 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005075 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010108 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011848 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010901 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007538 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008817 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014174 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010718 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013967 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010718 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014174 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005075 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013967 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007538 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008817 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014174 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010108 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011848 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005367 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010901 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012707 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014174 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005833 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005585 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008579 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011807 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007968 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004928 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006760 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008233 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005833 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005108 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005585 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009768 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004693 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008233 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006760 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011807 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007968 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008579 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009768 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004928 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005108 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
Printed all double excitations greater than 0.004576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.795346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2303768893 33.4802582572
|
||
2 1.2699297822 34.5565472218
|
||
3 1.4377126276 39.1221506920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -195.408652253877705
|
||
@@ 4 2 -195.369099361001815
|
||
@@ 4 3 -195.201316515595039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1016 % / 0.2881 %
|
||
|
||
||T1||/||T2|| : 15.9882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700356 |
|
||
| 7 6 | 1 1 | 8 | | 0.700356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004948 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003243 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002961 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002781 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004617 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002957 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004838 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002522 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005064 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002990 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004604 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002549 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002720 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003165 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003422 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004948 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002522 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005064 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002990 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004604 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002957 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004838 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004588 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003647 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003580 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003674 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005740 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003243 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002961 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002781 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004617 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002720 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002549 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003422 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003165 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005740 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004588 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003647 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003580 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003674 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.002500 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002652 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003629 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.002500 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003629 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004035 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003080 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004035 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005724 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005020 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005724 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005020 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011704 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005808 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006043 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005920 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003009 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008279 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003843 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006786 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003725 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003754 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002893 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005247 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003152 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003772 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003009 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003725 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003754 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002893 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005247 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003152 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003772 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005920 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008279 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003843 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005808 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011704 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006043 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006786 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003867 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002786 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002611 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004127 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003867 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002825 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002786 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004127 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002611 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002825 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004380 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003504 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004380 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002779 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006360 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002534 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004511 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005726 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005818 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005429 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003674 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004355 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004768 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006371 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007304 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006371 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007022 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002534 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007304 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003674 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004355 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007022 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004511 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005726 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002779 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005818 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005429 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006360 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004768 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002796 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002561 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003895 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004039 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005607 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005594 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002661 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004903 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002654 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002778 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003599 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002796 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002636 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002561 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004193 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003599 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004903 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002654 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005607 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005594 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003895 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004193 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002661 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002636 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004039 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199610
|
||
|
||
|
||
Printed all double excitations greater than 0.002497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.3465 %
|
||
|
||
||T1||/||T2|| : 14.7349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702605 |
|
||
| 7 6 | 1 1 | 8 | | -0.702605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015478 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199541
|
||
|
||
|
||
Printed all double excitations greater than 0.013542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1336 % / 99.8573 %
|
||
|
||
||T1||/||T2|| : 0.0095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.006384 |
|
||
| 7 6 | 1 1 | 8 | | -0.006384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.942077 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.280514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.001904
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
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= 1.437713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.230357 33.479717
|
||
2 1.269916 34.556176
|
||
3 1.458312 39.682693
|
||
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= 1.458312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.230361 33.479823
|
||
2 1.269920 34.556284
|
||
3 1.457245 39.653655
|
||
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= 1.457245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.230361 33.479818
|
||
2 1.269920 34.556279
|
||
3 1.457301 39.655167
|
||
|
||
Converged root to diff. -0.000056 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -195.181728517366366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1012 % / 0.2871 %
|
||
|
||
||T1||/||T2|| : 16.0169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700358 |
|
||
| 7 6 | 1 1 | 8 | | 0.700358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004945 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003197 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002928 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002779 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004605 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002956 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004836 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002516 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005052 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002989 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004601 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002546 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002717 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003164 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003421 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004945 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002516 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005052 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002989 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004601 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002956 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004836 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004566 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003640 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003577 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003674 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005738 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003197 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002928 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002779 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004605 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002717 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002546 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003421 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003164 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005738 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004566 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003640 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003577 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003674 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002651 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003624 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003624 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004034 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003079 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004034 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005700 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005016 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005700 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005016 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011667 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005802 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006041 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005901 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003007 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008242 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003842 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006767 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003720 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003748 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002885 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005238 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003149 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003770 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003007 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003720 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003748 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002885 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005238 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003149 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003770 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005901 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008242 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003842 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005802 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011667 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006041 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006767 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003865 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002785 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002609 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004123 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003865 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002823 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002785 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004123 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002609 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002823 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004373 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003500 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004373 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002770 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006349 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002531 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004501 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005723 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005812 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005425 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003672 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004354 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004757 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006357 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007300 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006357 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007010 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002531 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007300 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003672 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004354 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007010 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004501 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005723 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002770 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005812 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005425 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006349 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004757 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002792 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002560 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003864 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004037 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005602 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005559 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002650 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004879 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002630 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002774 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003591 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002792 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002632 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002560 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004191 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003591 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004879 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002630 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005602 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005559 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003864 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004191 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002650 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002632 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004037 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199611
|
||
|
||
|
||
Printed all double excitations greater than 0.002493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1115 % / 0.3450 %
|
||
|
||
||T1||/||T2|| : 14.7675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702611 |
|
||
| 7 6 | 1 1 | 8 | | -0.702611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015438 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199543
|
||
|
||
|
||
Printed all double excitations greater than 0.013512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 99.8450 %
|
||
|
||
||T1||/||T2|| : 0.0131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.008952 |
|
||
| 7 6 | 1 1 | 8 | | -0.008952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.940050 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.285032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.002624
|
||
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
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= 1.269920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.230355 33.479670
|
||
2 1.269918 34.556221
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -195.369111354466867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1010 % / 0.2868 %
|
||
|
||
||T1||/||T2|| : 16.0286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700360 |
|
||
| 7 6 | 1 1 | 8 | | 0.700360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004943 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003186 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002919 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002778 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004600 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002955 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004834 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002514 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005046 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002988 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004599 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002544 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002716 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003163 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003420 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004943 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002514 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005046 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002988 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004599 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002955 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004834 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004559 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003638 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003576 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003673 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005736 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003186 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002919 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002778 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004600 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002716 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002544 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003420 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003163 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005736 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004559 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003638 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003576 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003673 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002650 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003622 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003622 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004033 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003078 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004033 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005693 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005012 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005693 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005012 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011656 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005800 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006037 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005895 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003006 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008230 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003841 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006761 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003719 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003746 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002883 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005235 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003149 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003769 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003006 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003719 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003746 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002883 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005235 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003149 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003769 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005895 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008230 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003841 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005800 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011656 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006037 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006761 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003863 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002784 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002608 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004122 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003863 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002823 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002784 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004122 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002608 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002823 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004371 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003499 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004371 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002767 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006344 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002528 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004498 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005719 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005808 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005422 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003669 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004352 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004751 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006353 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007296 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006353 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007003 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002528 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007296 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003669 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004352 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007003 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004498 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005719 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002767 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005808 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005422 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006344 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004751 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002789 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002558 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003853 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004035 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005599 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005548 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002647 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004871 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002622 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002771 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003588 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002789 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002630 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002558 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004188 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003588 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004871 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002622 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005599 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005548 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003853 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004188 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002647 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002630 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004035 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199612
|
||
|
||
|
||
Printed all double excitations greater than 0.002491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5443 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1112 % / 0.3445 %
|
||
|
||
||T1||/||T2|| : 14.7801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702614 |
|
||
| 7 6 | 1 1 | 8 | | -0.702614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015424 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199544
|
||
|
||
|
||
Printed all double excitations greater than 0.013501
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.230355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.230348 33.479486
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -195.408680645670813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1010 % / 0.2868 %
|
||
|
||
||T1||/||T2|| : 16.0286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700360 |
|
||
| 7 6 | 1 1 | 8 | | 0.700360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004943 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003186 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002919 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002778 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004600 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002955 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004834 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002514 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005046 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002988 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004599 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002544 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002716 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003163 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003420 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004943 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002514 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005046 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002988 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004599 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002955 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004834 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004559 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003638 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003576 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003673 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005736 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003186 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002919 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002778 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004600 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002716 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002544 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003420 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003163 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005736 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004559 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003638 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003576 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003673 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002650 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003622 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003622 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004033 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003078 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004033 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005693 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005012 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005693 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005012 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011656 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005800 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006037 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005895 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003006 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008230 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003841 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006761 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003719 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003746 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002883 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005235 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003149 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003769 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003006 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003719 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003746 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002883 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005235 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003149 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003769 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005895 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008230 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003841 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005800 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011656 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006037 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006761 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003863 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002784 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002608 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004122 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003863 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002823 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002784 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004122 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002608 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002823 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004371 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003499 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004371 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002767 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006344 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002528 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004498 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005719 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005808 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005422 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003669 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004352 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004751 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006353 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007296 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006353 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007003 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002528 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007296 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003669 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004352 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007003 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004498 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005719 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002767 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005808 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005422 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006344 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004751 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002789 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002558 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003853 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004035 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005599 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005548 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002647 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004871 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002622 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002771 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003588 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002789 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002630 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002558 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004188 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003588 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004871 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002622 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005599 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005548 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003853 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004188 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002647 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002630 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004035 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199612
|
||
|
||
|
||
Printed all double excitations greater than 0.002491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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= 1.488585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8565132981 23.3069124347
|
||
2 0.9295151965 25.2933951416
|
||
3 1.4954981451 40.6945746111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -195.782515845085982
|
||
@@ 5 2 -195.709513946630864
|
||
@@ 5 3 -195.143530998074056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4508 %
|
||
|
||
Double Excitation Contribution : 1.5492 %
|
||
|
||
||T1||/||T2|| : 7.9718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701115 |
|
||
| 3 7 | 1 1 | 24 | | -0.701115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031386 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033779 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031386 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
Printed all double excitations greater than 0.024893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3506 %
|
||
|
||
Double Excitation Contribution : 1.6494 %
|
||
|
||
||T1||/||T2|| : 7.7220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.698256 |
|
||
| 3 7 | 1 1 | 24 | | 0.698256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031246 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.032321 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.031246 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
Printed all double excitations greater than 0.025686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6137 %
|
||
|
||
Double Excitation Contribution : 3.3863 %
|
||
|
||
||T1||/||T2|| : 5.3414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.960354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.045480 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.055342 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038226 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.058547 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.058547 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045627 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.040251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196585
|
||
|
||
Printed all double excitations greater than 0.036804
|
||
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= 1.495498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856516 23.306989
|
||
2 0.929517 25.293448
|
||
3 1.495514 40.695010
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -195.143514981813155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4508 %
|
||
|
||
Double Excitation Contribution : 1.5492 %
|
||
|
||
||T1||/||T2|| : 7.9718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701115 |
|
||
| 3 7 | 1 1 | 24 | | -0.701115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031386 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033779 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031386 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
Printed all double excitations greater than 0.024893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3506 %
|
||
|
||
Double Excitation Contribution : 1.6494 %
|
||
|
||
||T1||/||T2|| : 7.7220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.698257 |
|
||
| 3 7 | 1 1 | 24 | | 0.698257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031246 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.032321 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.031246 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
Printed all double excitations greater than 0.025686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6137 %
|
||
|
||
Double Excitation Contribution : 3.3863 %
|
||
|
||
||T1||/||T2|| : 5.3414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.960354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.045480 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.055342 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038226 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.058547 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.058547 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045627 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.040251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196585
|
||
|
||
Printed all double excitations greater than 0.036804
|
||
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= 0.929517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856350 23.302465
|
||
2 0.929422 25.290865
|
||
|
||
Converged root to diff. 0.000095 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -195.709606910184220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4601 %
|
||
|
||
Double Excitation Contribution : 1.5399 %
|
||
|
||
||T1||/||T2|| : 7.9961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701148 |
|
||
| 3 7 | 1 1 | 24 | | -0.701148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031304 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033670 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031304 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
Printed all double excitations greater than 0.024819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3601 %
|
||
|
||
Double Excitation Contribution : 1.6399 %
|
||
|
||
||T1||/||T2|| : 7.7447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.698282 |
|
||
| 3 7 | 1 1 | 24 | | 0.698282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031157 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.032217 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.031157 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
Printed all double excitations greater than 0.025612
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.856350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856335 23.302054
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -195.782694374479661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4610 %
|
||
|
||
Double Excitation Contribution : 1.5390 %
|
||
|
||
||T1||/||T2|| : 7.9986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701152 |
|
||
| 3 7 | 1 1 | 24 | | -0.701152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031299 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033661 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031299 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
Printed all double excitations greater than 0.024811
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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= 1.423540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7824055450 21.2903378926
|
||
2 0.8260029240 22.4766829233
|
||
3 1.4298399652 38.9079246526
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -195.856623598169648
|
||
@@ 5 2 -195.813026219162595
|
||
@@ 5 3 -195.209189177927215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1042 % / 0.2852 %
|
||
|
||
||T1||/||T2|| : 15.9951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701554 |
|
||
| 3 7 | 1 1 | 24 | | 0.701554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015858 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199610
|
||
|
||
|
||
Printed all double excitations greater than 0.012479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1025 % / 0.3363 %
|
||
|
||
||T1||/||T2|| : 15.0630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.704437 |
|
||
| 3 7 | 1 1 | 24 | | 0.704437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016229 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199561
|
||
|
||
|
||
Printed all double excitations greater than 0.013248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2783 % / 0.6431 %
|
||
|
||
||T1||/||T2|| : 10.3696
|
||
|
||
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 | 17 | | 0.276115 |
|
||
| 5 1 | 1 2 | 7 | | 0.944753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024610 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.028801 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024610 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.028801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019198
|
||
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= 1.429840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782410 21.290453
|
||
2 0.826007 22.476782
|
||
3 1.429856 38.908349
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -195.209173596216658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1042 % / 0.2852 %
|
||
|
||
||T1||/||T2|| : 15.9951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701554 |
|
||
| 3 7 | 1 1 | 24 | | 0.701554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015858 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199610
|
||
|
||
|
||
Printed all double excitations greater than 0.012479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1025 % / 0.3363 %
|
||
|
||
||T1||/||T2|| : 15.0630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.704437 |
|
||
| 3 7 | 1 1 | 24 | | 0.704437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016229 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199561
|
||
|
||
|
||
Printed all double excitations greater than 0.013248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2783 % / 0.6431 %
|
||
|
||
||T1||/||T2|| : 10.3696
|
||
|
||
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 | 17 | | 0.276115 |
|
||
| 5 1 | 1 2 | 7 | | 0.944753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024610 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.028801 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024610 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.028801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019198
|
||
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= 0.826007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782154 21.283491
|
||
2 0.825809 22.471410
|
||
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= 0.825809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782154 21.283489
|
||
2 0.825809 22.471408
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -195.813220066287727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1036 % / 0.2833 %
|
||
|
||
||T1||/||T2|| : 16.0462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701564 |
|
||
| 3 7 | 1 1 | 24 | | 0.701564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015775 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199613
|
||
|
||
|
||
Printed all double excitations greater than 0.012440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.3342 %
|
||
|
||
||T1||/||T2|| : 15.1094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.704447 |
|
||
| 3 7 | 1 1 | 24 | | 0.704447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016141 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199563
|
||
|
||
|
||
Printed all double excitations greater than 0.013208
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782132 21.282890
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -195.856897292028776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1036 % / 0.2833 %
|
||
|
||
||T1||/||T2|| : 16.0462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701564 |
|
||
| 3 7 | 1 1 | 24 | | 0.701564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015775 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199613
|
||
|
||
|
||
Printed all double excitations greater than 0.012440
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.684801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8653744674 23.5480371169
|
||
2 1.2171988696 33.1216661002
|
||
3 1.5433283877 41.9961017208
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -195.773654675792130
|
||
@@ 6 2 -195.421830273569839
|
||
@@ 6 3 -195.095700755420864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5968 %
|
||
|
||
Double Excitation Contribution : 2.4032 %
|
||
|
||
||T1||/||T2|| : 6.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.983803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036887 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035559 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034621 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067682 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048834 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197582
|
||
|
||
Printed all double excitations greater than 0.031005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0337 %
|
||
|
||
Double Excitation Contribution : 1.9663 %
|
||
|
||
||T1||/||T2|| : 7.0610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.984233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042138 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.028534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
Printed all double excitations greater than 0.028045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.9961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5440 %
|
||
|
||
Double Excitation Contribution : 98.4560 %
|
||
|
||
||T1||/||T2|| : 0.1252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.030706 |
|
||
| 2 5 | 1 1 | 12 | | -0.065852 |
|
||
| 5 2 | 1 1 | 5 | | -0.099480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.702144 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.655442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.024852
|
||
|
||
Printed all double excitations greater than 0.198450
|
||
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= 1.543328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865220 23.543841
|
||
2 1.217159 33.120580
|
||
3 1.548262 42.130364
|
||
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= 1.548262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865226 23.543998
|
||
2 1.217161 33.120637
|
||
3 1.548102 42.125994
|
||
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= 1.548102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865226 23.543993
|
||
2 1.217161 33.120636
|
||
3 1.548107 42.126136
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -195.090922075966773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6065 %
|
||
|
||
Double Excitation Contribution : 2.3935 %
|
||
|
||
||T1||/||T2|| : 6.3860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.983853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036620 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035475 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034534 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067563 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048716 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197592
|
||
|
||
Printed all double excitations greater than 0.030942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0384 %
|
||
|
||
Double Excitation Contribution : 1.9616 %
|
||
|
||
||T1||/||T2|| : 7.0695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.984259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042070 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.028483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.198029
|
||
|
||
Printed all double excitations greater than 0.028012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6303 %
|
||
|
||
Double Excitation Contribution : 98.3697 %
|
||
|
||
||T1||/||T2|| : 0.1287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.030786 |
|
||
| 2 5 | 1 1 | 12 | | -0.067750 |
|
||
| 5 2 | 1 1 | 5 | | -0.102485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.703843 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.652492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.025537
|
||
|
||
Printed all double excitations greater than 0.198363
|
||
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= 1.217161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864910 23.535396
|
||
2 1.217079 33.118409
|
||
|
||
Converged root to diff. 0.000082 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -195.421949953911906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6269 %
|
||
|
||
Double Excitation Contribution : 2.3731 %
|
||
|
||
||T1||/||T2|| : 6.4139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.983957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036075 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035295 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034355 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067299 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048463 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197613
|
||
|
||
Printed all double excitations greater than 0.030810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0481 %
|
||
|
||
Double Excitation Contribution : 1.9519 %
|
||
|
||
||T1||/||T2|| : 7.0875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.984310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.041924 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.028371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.198039
|
||
|
||
Printed all double excitations greater than 0.027942
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.864910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864629 23.527744
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.864629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864628 23.527738
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -195.774400648220450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6453 %
|
||
|
||
Double Excitation Contribution : 2.3547 %
|
||
|
||
||T1||/||T2|| : 6.4396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.984053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.035591 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035130 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034189 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067062 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048235 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197631
|
||
|
||
Printed all double excitations greater than 0.030690
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.664612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8560621859 23.2946370491
|
||
2 1.1653578584 31.7110004264
|
||
3 1.5184616211 41.3194425799
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -195.782966957217781
|
||
@@ 6 2 -195.473671284778362
|
||
@@ 6 3 -195.120567522051886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.4894 %
|
||
|
||
||T1||/||T2|| : 12.6661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.993827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.019262 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028429 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017939 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025099 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.015741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1668 % / 0.4467 %
|
||
|
||
||T1||/||T2|| : 12.7274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.984403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.020511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199386
|
||
|
||
|
||
Printed all double excitations greater than 0.015666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8607 %
|
||
|
||
Double Excitation Contribution (+/-): 11.9315 % / 86.2078 %
|
||
|
||
||T1||/||T2|| : 0.1377
|
||
|
||
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 | 12 | | -0.092872 |
|
||
| 5 2 | 1 1 | 5 | | 0.094878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.513806 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.340985 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.738471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.027282
|
||
|
||
|
||
Printed all double excitations greater than 0.198131
|
||
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= 1.518462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855889 23.289917
|
||
2 1.165315 31.709833
|
||
3 1.523490 41.456265
|
||
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= 1.523490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855897 23.290129
|
||
2 1.165318 31.709914
|
||
3 1.523325 41.451774
|
||
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= 1.523325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855896 23.290122
|
||
2 1.165318 31.709912
|
||
3 1.523330 41.451921
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -195.115699016451032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1296 % / 0.4874 %
|
||
|
||
||T1||/||T2|| : 12.6915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.993840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.019206 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028365 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017886 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025041 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1661 % / 0.4452 %
|
||
|
||
||T1||/||T2|| : 12.7506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.984410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.020478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199388
|
||
|
||
|
||
Printed all double excitations greater than 0.015637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9744 %
|
||
|
||
Double Excitation Contribution (+/-): 11.9905 % / 86.0351 %
|
||
|
||
||T1||/||T2|| : 0.1419
|
||
|
||
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 | 12 | | -0.095778 |
|
||
| 5 2 | 1 1 | 5 | | 0.097954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.516694 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.341766 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.736032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.028103
|
||
|
||
|
||
Printed all double excitations greater than 0.198016
|
||
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= 1.165318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855524 23.279999
|
||
2 1.165225 31.707382
|
||
|
||
Converged root to diff. 0.000093 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -195.473804244697760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1286 % / 0.4832 %
|
||
|
||
||T1||/||T2|| : 12.7462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.993866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.019080 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028226 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017758 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024909 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199387
|
||
|
||
|
||
Printed all double excitations greater than 0.015643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1646 % / 0.4419 %
|
||
|
||
||T1||/||T2|| : 12.8011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.984431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.020399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199393
|
||
|
||
|
||
Printed all double excitations greater than 0.015576
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.855524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855256 23.272711
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.855256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855256 23.272703
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -195.783773034174033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.4800 %
|
||
|
||
||T1||/||T2|| : 12.7882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.993888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.018990 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028122 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017668 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024814 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199391
|
||
|
||
|
||
Printed all double excitations greater than 0.015592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.684801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8653744674 23.5480371169
|
||
2 1.2171988696 33.1216661002
|
||
3 1.5433283877 41.9961017208
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -195.773654675792130
|
||
@@ 7 2 -195.421830273569839
|
||
@@ 7 3 -195.095700755420864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5968 %
|
||
|
||
Double Excitation Contribution : 2.4032 %
|
||
|
||
||T1||/||T2|| : 6.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.983803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035559 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036887 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031485 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034621 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048834 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197582
|
||
|
||
Printed all double excitations greater than 0.031005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0337 %
|
||
|
||
Double Excitation Contribution : 1.9663 %
|
||
|
||
||T1||/||T2|| : 7.0610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.984233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.028534 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
Printed all double excitations greater than 0.028045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.9961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5440 %
|
||
|
||
Double Excitation Contribution : 98.4560 %
|
||
|
||
||T1||/||T2|| : 0.1252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.030706 |
|
||
| 3 5 | 1 1 | 12 | | -0.065852 |
|
||
| 5 3 | 1 1 | 6 | | -0.099480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.702144 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.655442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.024852
|
||
|
||
Printed all double excitations greater than 0.198450
|
||
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= 1.543328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865220 23.543841
|
||
2 1.217159 33.120580
|
||
3 1.548262 42.130364
|
||
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= 1.548262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865226 23.543998
|
||
2 1.217161 33.120637
|
||
3 1.548102 42.125994
|
||
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= 1.548102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865226 23.543993
|
||
2 1.217161 33.120636
|
||
3 1.548107 42.126136
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -195.090922075966773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6065 %
|
||
|
||
Double Excitation Contribution : 2.3935 %
|
||
|
||
||T1||/||T2|| : 6.3860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.983853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035475 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036620 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031434 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034534 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048716 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197592
|
||
|
||
Printed all double excitations greater than 0.030942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0384 %
|
||
|
||
Double Excitation Contribution : 1.9616 %
|
||
|
||
||T1||/||T2|| : 7.0695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.984259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.028483 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.198029
|
||
|
||
Printed all double excitations greater than 0.028012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6303 %
|
||
|
||
Double Excitation Contribution : 98.3697 %
|
||
|
||
||T1||/||T2|| : 0.1287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.030786 |
|
||
| 3 5 | 1 1 | 12 | | -0.067750 |
|
||
| 5 3 | 1 1 | 6 | | -0.102485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.703843 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.652492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.025537
|
||
|
||
Printed all double excitations greater than 0.198363
|
||
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= 1.217161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864910 23.535396
|
||
2 1.217079 33.118409
|
||
|
||
Converged root to diff. 0.000082 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -195.421949953911934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6269 %
|
||
|
||
Double Excitation Contribution : 2.3731 %
|
||
|
||
||T1||/||T2|| : 6.4139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.983957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035295 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036075 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031339 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034355 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048463 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197613
|
||
|
||
Printed all double excitations greater than 0.030810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0481 %
|
||
|
||
Double Excitation Contribution : 1.9519 %
|
||
|
||
||T1||/||T2|| : 7.0875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.984310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.028371 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.041924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.198039
|
||
|
||
Printed all double excitations greater than 0.027942
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.864910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864629 23.527744
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.864629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864628 23.527738
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -195.774400648220450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6453 %
|
||
|
||
Double Excitation Contribution : 2.3547 %
|
||
|
||
||T1||/||T2|| : 6.4396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.984053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035130 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.035591 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031245 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034189 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048235 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197631
|
||
|
||
Printed all double excitations greater than 0.030690
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.664612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8560621859 23.2946370491
|
||
2 1.1653578584 31.7110004264
|
||
3 1.5184616211 41.3194425799
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -195.782966957217809
|
||
@@ 7 2 -195.473671284778362
|
||
@@ 7 3 -195.120567522051886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.4894 %
|
||
|
||
||T1||/||T2|| : 12.6661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.993827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017939 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016356 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.019262 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025099 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.015741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1668 % / 0.4467 %
|
||
|
||
||T1||/||T2|| : 12.7274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.984403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.020511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199386
|
||
|
||
|
||
Printed all double excitations greater than 0.015666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8607 %
|
||
|
||
Double Excitation Contribution (+/-): 11.9315 % / 86.2078 %
|
||
|
||
||T1||/||T2|| : 0.1377
|
||
|
||
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 | 12 | | -0.092872 |
|
||
| 5 3 | 1 1 | 6 | | 0.094878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.513806 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.340985 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.738471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.027282
|
||
|
||
|
||
Printed all double excitations greater than 0.198131
|
||
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= 1.518462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855889 23.289917
|
||
2 1.165315 31.709833
|
||
3 1.523490 41.456265
|
||
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= 1.523490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855897 23.290129
|
||
2 1.165318 31.709914
|
||
3 1.523325 41.451774
|
||
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= 1.523325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855896 23.290122
|
||
2 1.165318 31.709912
|
||
3 1.523330 41.451921
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -195.115699016451003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1296 % / 0.4874 %
|
||
|
||
||T1||/||T2|| : 12.6915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.993840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017886 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016330 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.019206 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025041 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1661 % / 0.4452 %
|
||
|
||
||T1||/||T2|| : 12.7506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.984410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.020478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199388
|
||
|
||
|
||
Printed all double excitations greater than 0.015637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9744 %
|
||
|
||
Double Excitation Contribution (+/-): 11.9905 % / 86.0351 %
|
||
|
||
||T1||/||T2|| : 0.1419
|
||
|
||
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 | 12 | | -0.095778 |
|
||
| 5 3 | 1 1 | 6 | | 0.097954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.516694 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.341766 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.736032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.028103
|
||
|
||
|
||
Printed all double excitations greater than 0.198016
|
||
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= 1.165318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855524 23.279999
|
||
2 1.165225 31.707382
|
||
|
||
Converged root to diff. 0.000093 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -195.473804244697760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1286 % / 0.4832 %
|
||
|
||
||T1||/||T2|| : 12.7462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.993866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017758 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016274 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.019080 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024909 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199387
|
||
|
||
|
||
Printed all double excitations greater than 0.015643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1646 % / 0.4419 %
|
||
|
||
||T1||/||T2|| : 12.8011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.984431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.020399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199393
|
||
|
||
|
||
Printed all double excitations greater than 0.015576
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.855524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855256 23.272711
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.855256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855256 23.272703
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -195.783773034174033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.4800 %
|
||
|
||
||T1||/||T2|| : 12.7882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.993888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017668 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016233 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.018990 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024814 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199391
|
||
|
||
|
||
Printed all double excitations greater than 0.015592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.765723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8566171782 23.3097391576
|
||
2 0.8582649322 23.3545768240
|
||
3 1.5624692291 42.5169505082
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -195.782411964925359
|
||
@@ 8 2 -195.780764210954572
|
||
@@ 8 3 -195.076559914093878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4455 %
|
||
|
||
Double Excitation Contribution : 1.5545 %
|
||
|
||
||T1||/||T2|| : 7.9580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701095 |
|
||
| 3 6 | 1 1 | 8 | | 0.701095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.033127 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.033127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.198439
|
||
|
||
Printed all double excitations greater than 0.024936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4893 %
|
||
|
||
Double Excitation Contribution : 1.5107 %
|
||
|
||
||T1||/||T2|| : 8.0744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.701126 |
|
||
| 3 6 | 1 1 | 8 | | 0.701126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032971 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.032971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.198484
|
||
|
||
Printed all double excitations greater than 0.024582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.5170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0189 %
|
||
|
||
Double Excitation Contribution : 99.9811 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.009602 |
|
||
| 3 6 | 1 1 | 8 | | -0.009602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.703566 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.703566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.002748
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
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= 1.562469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856539 23.307624
|
||
2 0.858187 23.352466
|
||
3 1.572734 42.796261
|
||
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= 1.572734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856544 23.307743
|
||
2 0.858192 23.352587
|
||
3 1.572244 42.782946
|
||
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= 1.572244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856544 23.307737
|
||
2 0.858192 23.352581
|
||
3 1.572268 42.783582
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -195.066761385372246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4496 %
|
||
|
||
Double Excitation Contribution : 1.5504 %
|
||
|
||
||T1||/||T2|| : 7.9686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701110 |
|
||
| 3 6 | 1 1 | 8 | | 0.701110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.033058 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.033058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
Printed all double excitations greater than 0.024903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4928 %
|
||
|
||
Double Excitation Contribution : 1.5072 %
|
||
|
||
||T1||/||T2|| : 8.0839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.701139 |
|
||
| 3 6 | 1 1 | 8 | | 0.701139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032912 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.032912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198487
|
||
|
||
Printed all double excitations greater than 0.024553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.7836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0187 %
|
||
|
||
Double Excitation Contribution : 99.9813 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.009554 |
|
||
| 3 6 | 1 1 | 8 | | -0.009554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.703474 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.703474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.002736
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
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= 0.858192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856334 23.302031
|
||
2 0.857980 23.346811
|
||
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= 0.857980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856334 23.302029
|
||
2 0.857979 23.346809
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -195.781049660037297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4611 %
|
||
|
||
Double Excitation Contribution : 1.5389 %
|
||
|
||
||T1||/||T2|| : 7.9989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701152 |
|
||
| 3 6 | 1 1 | 8 | | 0.701152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032873 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.032873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
Printed all double excitations greater than 0.024810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5032 %
|
||
|
||
Double Excitation Contribution : 1.4968 %
|
||
|
||
||T1||/||T2|| : 8.1122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.701177 |
|
||
| 3 6 | 1 1 | 8 | | 0.701177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032727 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.032727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
Printed all double excitations greater than 0.024469
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.856334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856333 23.302016
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -195.782695785823023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4611 %
|
||
|
||
Double Excitation Contribution : 1.5389 %
|
||
|
||
||T1||/||T2|| : 7.9989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701152 |
|
||
| 3 6 | 1 1 | 8 | | 0.701152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032873 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.032873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
Printed all double excitations greater than 0.024810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.751892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8261423086 22.4804757703
|
||
2 0.8606487878 23.4194448339
|
||
3 1.5702680859 42.7291681976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -195.812886834595730
|
||
@@ 8 2 -195.778380355383490
|
||
@@ 8 3 -195.068761057271786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1029 % / 0.3376 %
|
||
|
||
||T1||/||T2|| : 15.0331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704430 |
|
||
| 3 6 | 1 1 | 8 | | 0.704430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015395 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199559
|
||
|
||
|
||
Printed all double excitations greater than 0.013275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.3677 %
|
||
|
||
||T1||/||T2|| : 14.3580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.704779 |
|
||
| 3 6 | 1 1 | 8 | | 0.704779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015551 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199517
|
||
|
||
|
||
Printed all double excitations greater than 0.013896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.7292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0573 % / 99.9359 %
|
||
|
||
||T1||/||T2|| : 0.0082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.005592 |
|
||
| 3 6 | 1 1 | 8 | | -0.005592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.702823 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.702823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.001647
|
||
|
||
|
||
Printed all double excitations greater than 0.199993
|
||
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= 1.570268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826063 22.478320
|
||
2 0.860575 23.417438
|
||
3 1.578227 42.945748
|
||
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= 1.578227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826068 22.478454
|
||
2 0.860580 23.417575
|
||
3 1.577895 42.936716
|
||
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= 1.577895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.826068 22.478448
|
||
2 0.860580 23.417569
|
||
3 1.577909 42.937094
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -195.061119934417633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1027 % / 0.3369 %
|
||
|
||
||T1||/||T2|| : 15.0488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704434 |
|
||
| 3 6 | 1 1 | 8 | | 0.704434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015376 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199560
|
||
|
||
|
||
Printed all double excitations greater than 0.013261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1148 % / 0.3668 %
|
||
|
||
||T1||/||T2|| : 14.3754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.704784 |
|
||
| 3 6 | 1 1 | 8 | | 0.704784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015526 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199518
|
||
|
||
|
||
Printed all double excitations greater than 0.013879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0581 % / 99.9352 %
|
||
|
||
||T1||/||T2|| : 0.0082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.005563 |
|
||
| 3 6 | 1 1 | 8 | | -0.005563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.702744 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.702744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.001642
|
||
|
||
|
||
Printed all double excitations greater than 0.199993
|
||
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= 0.860580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825818 22.471663
|
||
2 0.860339 23.411017
|
||
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= 0.860339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825818 22.471660
|
||
2 0.860339 23.411014
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -195.778690189617748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.3343 %
|
||
|
||
||T1||/||T2|| : 15.1069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704447 |
|
||
| 3 6 | 1 1 | 8 | | 0.704447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015281 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199563
|
||
|
||
|
||
Printed all double excitations greater than 0.013210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1137 % / 0.3636 %
|
||
|
||
||T1||/||T2|| : 14.4397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.704799 |
|
||
| 3 6 | 1 1 | 8 | | 0.704799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015421 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199522
|
||
|
||
|
||
Printed all double excitations greater than 0.013818
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.825818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825803 22.471245
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -195.813226075715562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.3343 %
|
||
|
||
||T1||/||T2|| : 15.1069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704447 |
|
||
| 3 6 | 1 1 | 8 | | 0.704447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015281 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199563
|
||
|
||
|
||
Printed all double excitations greater than 0.013210
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -196.3025121386
|
||
Total MP2 energy: -196.6283057258
|
||
Total CC2 energy: -196.6292809417
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.2857001 | 34.98568 | 282178.545 | 99.09 |
|
||
| ^1Ag | 2 | 1.4444414 | 39.30525 | 317018.246 | 98.43 |
|
||
| ^1Ag | 3 | 1.6277970 | 44.29461 | 357260.152 | 97.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.1711590 | 31.86886 | 257039.679 | 99.74 |
|
||
| ^3Ag | 2 | 1.2327460 | 33.54472 | 270556.464 | 99.67 |
|
||
| ^3Ag | 3 | 1.5047762 | 40.94704 | 330260.200 | 99.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6929853 | 18.85709 | 152092.690 | 97.96 |
|
||
| ^1B3u | 2 | 1.6766668 | 45.62443 | 367985.834 | 98.33 |
|
||
| ^1B3u | 3 | 1.9377841 | 52.72979 | 425294.456 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6598429 | 17.95524 | 144818.778 | 99.33 |
|
||
| ^3B3u | 2 | 1.6383728 | 44.58239 | 359581.266 | 99.50 |
|
||
| ^3B3u | 3 | 1.9094789 | 51.95956 | 419082.175 | 99.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6929853 | 18.85709 | 152092.690 | 97.96 |
|
||
| ^1B2u | 2 | 1.6766668 | 45.62443 | 367985.834 | 98.33 |
|
||
| ^1B2u | 3 | 1.9377841 | 52.72979 | 425294.456 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6598429 | 17.95524 | 144818.778 | 99.33 |
|
||
| ^3B2u | 2 | 1.6383728 | 44.58239 | 359581.266 | 99.50 |
|
||
| ^3B2u | 3 | 1.9094789 | 51.95956 | 419082.175 | 99.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2723337 | 34.62196 | 279244.970 | 99.00 |
|
||
| ^1B1g | 2 | 1.2857000 | 34.98568 | 282178.525 | 98.95 |
|
||
| ^1B1g | 3 | 1.9165315 | 52.15147 | 420630.037 | 97.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2327460 | 33.54473 | 270556.475 | 99.67 |
|
||
| ^3B1g | 2 | 1.2731689 | 34.64469 | 279428.282 | 99.64 |
|
||
| ^3B1g | 3 | 1.8910132 | 51.45709 | 415029.422 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8579185 | 23.34515 | 188291.347 | 98.87 |
|
||
| ^1B1u | 2 | 0.9325999 | 25.37733 | 204682.015 | 98.77 |
|
||
| ^1B1u | 3 | 1.4864462 | 40.44826 | 326237.226 | 97.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7835652 | 21.32189 | 171972.680 | 99.67 |
|
||
| ^3B1u | 2 | 0.8268637 | 22.50011 | 181475.609 | 99.63 |
|
||
| ^3B1u | 3 | 1.4235286 | 38.73618 | 312428.411 | 99.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.8658636 | 23.56135 | 190035.101 | 98.41 |
|
||
| ^1B2g | 2 | 1.2181629 | 33.14790 | 267355.845 | 98.59 |
|
||
| ^1B2g | 3 | 1.7607714 | 47.91303 | 386444.658 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.8550211 | 23.26631 | 187655.433 | 99.52 |
|
||
| ^3B2g | 2 | 1.1664364 | 31.74035 | 256003.199 | 99.55 |
|
||
| ^3B2g | 3 | 1.7299543 | 47.07445 | 379681.076 | 99.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.8658636 | 23.56135 | 190035.101 | 98.41 |
|
||
| ^1B3g | 2 | 1.2181629 | 33.14790 | 267355.845 | 98.59 |
|
||
| ^1B3g | 3 | 1.7607714 | 47.91303 | 386444.658 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.8550211 | 23.26631 | 187655.433 | 99.52 |
|
||
| ^3B3g | 2 | 1.1664364 | 31.74035 | 256003.199 | 99.55 |
|
||
| ^3B3g | 3 | 1.7299543 | 47.07445 | 379681.076 | 99.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8579186 | 23.34515 | 188291.363 | 98.87 |
|
||
| ^1Au | 2 | 0.8597969 | 23.39626 | 188703.600 | 98.89 |
|
||
| ^1Au | 3 | 2.3423942 | 63.73979 | 514096.104 | 97.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8268638 | 22.50011 | 181475.622 | 99.63 |
|
||
| ^3Au | 2 | 0.8618426 | 23.45193 | 189152.579 | 99.61 |
|
||
| ^3Au | 3 | 2.3124355 | 62.92457 | 507520.928 | 99.15 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -195.3435808797
|
||
2 ^1Ag -195.1848395178
|
||
3 ^1Ag -195.0014839040
|
||
1 ^3Ag -195.4581219816
|
||
2 ^3Ag -195.3965349761
|
||
3 ^3Ag -195.1245047352
|
||
1 ^1B3u -195.9362956512
|
||
2 ^1B3u -194.9526140988
|
||
3 ^1B3u -194.6914968023
|
||
1 ^3B3u -195.9694380306
|
||
2 ^3B3u -194.9909081288
|
||
3 ^3B3u -194.7198020353
|
||
1 ^1B2u -195.9362956512
|
||
2 ^1B2u -194.9526140988
|
||
3 ^1B2u -194.6914968023
|
||
1 ^3B2u -195.9694380306
|
||
2 ^3B2u -194.9909081288
|
||
3 ^3B2u -194.7198020353
|
||
1 ^1B1g -195.3569472307
|
||
2 ^1B1g -195.3435809672
|
||
3 ^1B1g -194.7127494575
|
||
1 ^3B1g -195.3965349248
|
||
2 ^3B1g -195.3561119999
|
||
3 ^3B1g -194.7382677395
|
||
1 ^1B1u -195.7713624330
|
||
2 ^1B1u -195.6966810536
|
||
3 ^1B1u -195.1428347545
|
||
1 ^3B1u -195.8457157491
|
||
2 ^3B1u -195.8024172174
|
||
3 ^3B1u -195.2057523450
|
||
1 ^1B2g -195.7634173027
|
||
2 ^1B2g -195.4111180695
|
||
3 ^1B2g -194.8685095073
|
||
1 ^3B2g -195.7742598691
|
||
2 ^3B2g -195.4628445321
|
||
3 ^3B2g -194.8993266556
|
||
1 ^1B3g -195.7634173027
|
||
2 ^1B3g -195.4111180695
|
||
3 ^1B3g -194.8685095073
|
||
1 ^3B3g -195.7742598691
|
||
2 ^3B3g -195.4628445321
|
||
3 ^3B3g -194.8993266556
|
||
1 ^1Au -195.7713623597
|
||
2 ^1Au -195.7694840685
|
||
3 ^1Au -194.2868867167
|
||
1 ^3Au -195.8024171611
|
||
2 ^3Au -195.7674383693
|
||
3 ^3Au -194.3168454264
|
||
|
||
|
||
Total SCF energy: -196.3025121386
|
||
Total RSTAR energy: -196.6292809417
|
||
Total CCSD energy: -196.6357340742
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.2828897 | 34.90920 | 281561.743 | 98.84 |
|
||
| ^1Ag | 2 | 1.4405279 | 39.19876 | 316159.338 | 97.80 |
|
||
| ^1Ag | 3 | 1.6167710 | 43.99458 | 354840.212 | 92.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.1680838 | 31.78518 | 256364.757 | 99.72 |
|
||
| ^3Ag | 2 | 1.2301826 | 33.47497 | 269993.861 | 99.63 |
|
||
| ^3Ag | 3 | 1.4989636 | 40.78888 | 328984.491 | 99.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6948195 | 18.90700 | 152495.254 | 97.68 |
|
||
| ^1B3u | 2 | 1.6701664 | 45.44754 | 366559.149 | 97.62 |
|
||
| ^1B3u | 3 | 1.8564274 | 50.51596 | 407438.722 | 3.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6616907 | 18.00552 | 145224.323 | 99.33 |
|
||
| ^3B3u | 2 | 1.6322069 | 44.41461 | 358228.008 | 99.36 |
|
||
| ^3B3u | 3 | 1.8223210 | 49.58788 | 399953.218 | 23.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6948195 | 18.90700 | 152495.254 | 97.68 |
|
||
| ^1B2u | 2 | 1.6701664 | 45.44754 | 366559.149 | 97.62 |
|
||
| ^1B2u | 3 | 1.8564274 | 50.51596 | 407438.722 | 3.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6616907 | 18.00552 | 145224.323 | 99.33 |
|
||
| ^3B2u | 2 | 1.6322069 | 44.41461 | 358228.008 | 99.36 |
|
||
| ^3B2u | 3 | 1.8223210 | 49.58788 | 399953.218 | 23.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2697655 | 34.55208 | 278681.302 | 98.74 |
|
||
| ^1B1g | 2 | 1.2828898 | 34.90921 | 281561.764 | 98.64 |
|
||
| ^1B1g | 3 | 1.7063819 | 46.43301 | 374507.541 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2301820 | 33.47495 | 269993.733 | 99.63 |
|
||
| ^3B1g | 2 | 1.2696678 | 34.54942 | 278659.874 | 99.57 |
|
||
| ^3B1g | 3 | 1.7953456 | 48.85384 | 394032.806 | 5.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8553615 | 23.27557 | 187730.154 | 98.53 |
|
||
| ^1B1u | 2 | 0.9293267 | 25.28827 | 203963.627 | 98.44 |
|
||
| ^1B1u | 3 | 1.4885853 | 40.50647 | 326706.706 | 97.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7806413 | 21.24233 | 171330.955 | 99.63 |
|
||
| ^3B1u | 2 | 0.8246603 | 22.44015 | 180992.009 | 99.58 |
|
||
| ^3B1u | 3 | 1.4235402 | 38.73650 | 312430.963 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.8617954 | 23.45065 | 189142.221 | 97.86 |
|
||
| ^1B2g | 2 | 1.2157692 | 33.08276 | 266830.499 | 98.19 |
|
||
| ^1B2g | 3 | 1.6848009 | 45.84576 | 369771.052 | 17.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.8520500 | 23.18546 | 187003.355 | 99.45 |
|
||
| ^3B2g | 2 | 1.1638780 | 31.67073 | 255441.686 | 99.45 |
|
||
| ^3B2g | 3 | 1.6646118 | 45.29639 | 365340.049 | 23.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.8617954 | 23.45065 | 189142.221 | 97.86 |
|
||
| ^1B3g | 2 | 1.2157692 | 33.08276 | 266830.499 | 98.19 |
|
||
| ^1B3g | 3 | 1.6848009 | 45.84576 | 369771.052 | 17.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.8520500 | 23.18546 | 187003.355 | 99.45 |
|
||
| ^3B3g | 2 | 1.1638780 | 31.67073 | 255441.686 | 99.45 |
|
||
| ^3B3g | 3 | 1.6646118 | 45.29639 | 365340.049 | 23.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8553615 | 23.27557 | 187730.150 | 98.53 |
|
||
| ^1Au | 2 | 0.8569756 | 23.31949 | 188084.409 | 98.57 |
|
||
| ^1Au | 3 | 1.7657229 | 48.04776 | 387531.382 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8246584 | 22.44010 | 180991.600 | 99.58 |
|
||
| ^3Au | 2 | 0.8591865 | 23.37965 | 188569.641 | 99.55 |
|
||
| ^3Au | 3 | 1.7518922 | 47.67141 | 384495.883 | 0.01 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -195.3528443686
|
||
2 ^1Ag -195.1952061255
|
||
3 ^1Ag -195.0189630923
|
||
1 ^3Ag -195.4676502843
|
||
2 ^3Ag -195.4055515169
|
||
3 ^3Ag -195.1367704280
|
||
1 ^1B3u -195.9409145664
|
||
2 ^1B3u -194.9655676880
|
||
3 ^1B3u -194.7793066442
|
||
1 ^3B3u -195.9740433678
|
||
2 ^3B3u -195.0035271596
|
||
3 ^3B3u -194.8134131104
|
||
1 ^1B2u -195.9409145664
|
||
2 ^1B2u -194.9655676880
|
||
3 ^1B2u -194.7793066442
|
||
1 ^3B2u -195.9740433678
|
||
2 ^3B2u -195.0035271596
|
||
3 ^3B2u -194.8134131104
|
||
1 ^1B1g -195.3659686200
|
||
2 ^1B1g -195.3528442723
|
||
3 ^1B1g -194.9293521486
|
||
1 ^3B1g -195.4055520985
|
||
2 ^3B1g -195.3660662546
|
||
3 ^3B1g -194.8403884924
|
||
1 ^1B1u -195.7803725491
|
||
2 ^1B1u -195.7064074014
|
||
3 ^1B1u -195.1471487798
|
||
1 ^3B1u -195.8550927953
|
||
2 ^3B1u -195.8110737968
|
||
3 ^3B1u -195.2121938503
|
||
1 ^1B2g -195.7739386950
|
||
2 ^1B2g -195.4199648540
|
||
3 ^1B2g -194.9509331788
|
||
1 ^3B2g -195.7836840890
|
||
2 ^3B2g -195.4718561043
|
||
3 ^3B2g -194.9711223143
|
||
1 ^1B3g -195.7739386950
|
||
2 ^1B3g -195.4199648540
|
||
3 ^1B3g -194.9509331788
|
||
1 ^3B3g -195.7836840890
|
||
2 ^3B3g -195.4718561043
|
||
3 ^3B3g -194.9711223143
|
||
1 ^1Au -195.7803725671
|
||
2 ^1Au -195.7787584440
|
||
3 ^1Au -194.8700111587
|
||
1 ^3Au -195.8110756607
|
||
2 ^3Au -195.7765475631
|
||
3 ^3Au -194.8838419137
|
||
|
||
|
||
Total SCF energy: -196.3025121386
|
||
Total RSTAR energy: -196.6357340742
|
||
Total CC3 energy: -196.6390291432
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.2828859 | 34.90910 | 281560.915 | 98.79 |
|
||
| ^1Ag | 2 | 1.4375126 | 39.11671 | 315497.535 | 96.20 |
|
||
| ^1Ag | 3 | 1.5075737 | 41.02317 | 330874.179 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.1689409 | 31.80850 | 256552.876 | 99.71 |
|
||
| ^3Ag | 2 | 1.2303546 | 33.47965 | 270031.631 | 99.61 |
|
||
| ^3Ag | 3 | 1.5039447 | 40.92442 | 330077.700 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7001399 | 19.05178 | 153662.943 | 97.41 |
|
||
| ^1B3u | 2 | 1.6722715 | 45.50482 | 367021.159 | 97.08 |
|
||
| ^1B3u | 3 | 1.7282410 | 47.02783 | 379305.047 | 0.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6673246 | 18.15882 | 146460.809 | 99.25 |
|
||
| ^3B3u | 2 | 1.6343967 | 44.47420 | 358708.604 | 99.24 |
|
||
| ^3B3u | 3 | 1.7004902 | 46.27269 | 373214.458 | 2.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7001399 | 19.05178 | 153662.943 | 97.41 |
|
||
| ^1B2u | 2 | 1.6722715 | 45.50482 | 367021.159 | 97.08 |
|
||
| ^1B2u | 3 | 1.7282410 | 47.02783 | 379305.047 | 0.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6673246 | 18.15882 | 146460.809 | 99.25 |
|
||
| ^3B2u | 2 | 1.6343967 | 44.47420 | 358708.604 | 99.24 |
|
||
| ^3B2u | 3 | 1.7004902 | 46.27269 | 373214.458 | 2.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2698224 | 34.55362 | 278693.793 | 98.69 |
|
||
| ^1B1g | 2 | 1.2828833 | 34.90903 | 281560.330 | 98.58 |
|
||
| ^1B1g | 3 | 1.5075744 | 41.02319 | 330874.334 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2303485 | 33.47949 | 270030.280 | 99.61 |
|
||
| ^3B1g | 2 | 1.2699178 | 34.55622 | 278714.736 | 99.54 |
|
||
| ^3B1g | 3 | 1.4573006 | 39.65517 | 319840.515 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8563348 | 23.30205 | 187943.756 | 98.46 |
|
||
| ^1B1u | 2 | 0.9294222 | 25.29087 | 203984.600 | 98.36 |
|
||
| ^1B1u | 3 | 1.4955142 | 40.69501 | 328227.416 | 96.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7821319 | 21.28289 | 171658.098 | 99.61 |
|
||
| ^3B1u | 2 | 0.8258091 | 22.47141 | 181244.141 | 99.56 |
|
||
| ^3B1u | 3 | 1.4298555 | 38.90835 | 313817.016 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.8646285 | 23.52774 | 189764.018 | 97.65 |
|
||
| ^1B2g | 2 | 1.2170792 | 33.11841 | 267118.004 | 98.05 |
|
||
| ^1B2g | 3 | 1.5481071 | 42.12614 | 339770.225 | 1.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.8552561 | 23.27270 | 187707.018 | 99.39 |
|
||
| ^3B2g | 2 | 1.1652249 | 31.70738 | 255737.303 | 99.39 |
|
||
| ^3B2g | 3 | 1.5233301 | 41.45192 | 334332.315 | 1.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.8646285 | 23.52774 | 189764.018 | 97.65 |
|
||
| ^1B3g | 2 | 1.2170792 | 33.11841 | 267118.004 | 98.05 |
|
||
| ^1B3g | 3 | 1.5481071 | 42.12614 | 339770.225 | 1.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.8552561 | 23.27270 | 187707.018 | 99.39 |
|
||
| ^3B3g | 2 | 1.1652249 | 31.70738 | 255737.303 | 99.39 |
|
||
| ^3B3g | 3 | 1.5233301 | 41.45192 | 334332.315 | 1.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8563334 | 23.30202 | 187943.446 | 98.46 |
|
||
| ^1Au | 2 | 0.8579795 | 23.34681 | 188304.729 | 98.50 |
|
||
| ^1Au | 3 | 1.5722678 | 42.78358 | 345072.883 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8258031 | 22.47124 | 181242.822 | 99.56 |
|
||
| ^3Au | 2 | 0.8603390 | 23.41101 | 188822.573 | 99.52 |
|
||
| ^3Au | 3 | 1.5779092 | 42.93709 | 346311.039 | 0.01 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -195.3561432099
|
||
2 ^1Ag -195.2015165911
|
||
3 ^1Ag -195.1314554427
|
||
1 ^3Ag -195.4700882175
|
||
2 ^3Ag -195.4086744935
|
||
3 ^3Ag -195.1350844674
|
||
1 ^1B3u -195.9388892528
|
||
2 ^1B3u -194.9667576839
|
||
3 ^1B3u -194.9107881680
|
||
1 ^3B3u -195.9717045878
|
||
2 ^3B3u -195.0046324708
|
||
3 ^3B3u -194.9385389362
|
||
1 ^1B2u -195.9388892528
|
||
2 ^1B2u -194.9667576839
|
||
3 ^1B2u -194.9107881680
|
||
1 ^3B2u -195.9717045878
|
||
2 ^3B2u -195.0046324708
|
||
3 ^3B2u -194.9385389362
|
||
1 ^1B1g -195.3692067755
|
||
2 ^1B1g -195.3561458735
|
||
3 ^1B1g -195.1314547382
|
||
1 ^3B1g -195.4086806457
|
||
2 ^3B1g -195.3691113545
|
||
3 ^3B1g -195.1817285174
|
||
1 ^1B1u -195.7826943745
|
||
2 ^1B1u -195.7096069102
|
||
3 ^1B1u -195.1435149818
|
||
1 ^3B1u -195.8568972920
|
||
2 ^3B1u -195.8132200663
|
||
3 ^3B1u -195.2091735962
|
||
1 ^1B2g -195.7744006482
|
||
2 ^1B2g -195.4219499539
|
||
3 ^1B2g -195.0909220760
|
||
1 ^3B2g -195.7837730342
|
||
2 ^3B2g -195.4738042447
|
||
3 ^3B2g -195.1156990165
|
||
1 ^1B3g -195.7744006482
|
||
2 ^1B3g -195.4219499539
|
||
3 ^1B3g -195.0909220760
|
||
1 ^3B3g -195.7837730342
|
||
2 ^3B3g -195.4738042447
|
||
3 ^3B3g -195.1156990165
|
||
1 ^1Au -195.7826957858
|
||
2 ^1Au -195.7810496600
|
||
3 ^1Au -195.0667613854
|
||
1 ^3Au -195.8132260757
|
||
2 ^3Au -195.7786901896
|
||
3 ^3Au -195.0611199344
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1561.582 308.168
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:04 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 26 minutes 2 seconds
|
||
Total wall time used in DALTON: 5 minutes 8 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:04 2019
|
||
Host name : nazare089.cluster
|