18481 lines
846 KiB
Plaintext
18481 lines
846 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 09:27:03 2019
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Host name : nazare073.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-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
|
||
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-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.300
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|
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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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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.15000000 Isotope 1
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|
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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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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
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| 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
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 10.371733 0.000000 1.000000 0.000000
|
||
IC 10.371733 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 48726.57 MHz ( 1.625344 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 21.304347826087 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
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: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.35 seconds
|
||
Total CPU time used in HERMIT: 0.38 seconds
|
||
Total wall time used in HERMIT: 0.11 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.687168 -1.319502 -0.499788
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.627453
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.627453
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.684969 -0.827130 -0.259043
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.389947
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.389947
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:27:03 2019
|
||
Host name : nazare073.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.670890545 2.47D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011495
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.919761859 4.48D-01 -2.49D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.004024
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.928662223 9.33D-02 -8.90D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008179
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.929372757 2.00D-02 -7.11D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007479
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.929412434 3.32D-03 -3.97D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007642
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.929413625 3.18D-04 -1.19D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007622
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.929413632 2.44D-05 -7.37D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007625
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.929413632 3.19D-06 -5.27D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007625
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.929413632 4.29D-07 -9.95D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.929413632237 4.29D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.72215769 -1.38712129 -0.62065111 0.39447118 0.55656753
|
||
1.05629844 1.62303189 2.00643070 2.93722438 3.80376570
|
||
4.38601419 4.75240057 5.66504862 6.69309652 8.55455611
|
||
11.55903841
|
||
|
||
2 B3u -0.56675445 0.54342612 1.26397839 2.59724486 3.89042781
|
||
4.01573183 5.24942846 5.46209595
|
||
|
||
3 B2u -0.56675445 0.54342612 1.26397839 2.59724486 3.89042781
|
||
4.01573183 5.24942846 5.46209595
|
||
|
||
4 B1g 1.05629844 3.80376570 4.75240057
|
||
|
||
5 B1u -15.72023330 -0.81550113 0.39509449 0.68494048 0.89957353
|
||
1.46750171 1.81198599 2.10140071 4.52827947 4.60411554
|
||
4.84886767 5.08617595 6.24399118 9.78476283 11.98707846
|
||
15.41964932
|
||
|
||
6 B2g 0.10536563 0.68680237 1.90533453 2.99746322 4.35958760
|
||
4.94417623 5.93510032 6.40892141
|
||
|
||
7 B3g 0.10536563 0.68680237 1.90533453 2.99746322 4.35958760
|
||
4.94417623 5.93510032 6.40892141
|
||
|
||
8 Au 1.46750171 4.84886767 5.08617595
|
||
|
||
E(LUMO) : 0.10536563 au (symmetry 7)
|
||
- E(HOMO) : -0.56675445 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.67212008 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.152 0.030
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.929413632237
|
||
@ Nuclear repulsion: 21.304347826087
|
||
@ Electronic energy: -130.233761458324
|
||
|
||
@ Final gradient norm: 0.000000428633
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:27:03 2019
|
||
Host name : nazare073.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7045 -0.0180 0.0085 0.0312 0.0429 -0.0000 -0.2732
|
||
2 N :s -0.0090 0.6084 0.2604 -0.1902 0.1173 -0.0000 -1.4299
|
||
3 N :s 0.0033 0.0010 -0.0122 -0.5621 0.0367 -0.0000 0.8048
|
||
4 N :s 0.0002 -0.1130 0.1770 2.2184 0.0722 0.0000 -1.3580
|
||
5 N :pz -0.0048 -0.2871 0.6891 -0.1423 -0.0268 0.0000 0.2272
|
||
6 N :pz 0.0035 0.0394 -0.0447 -0.0643 -0.9245 -0.0000 -0.7626
|
||
7 N :pz 0.0015 0.0738 -0.0728 -0.0284 1.2359 -0.0000 0.6802
|
||
8 N :dxx 0.0006 -0.0025 0.0019 -0.0606 -0.0070 0.0048 0.1050
|
||
9 N :dyy 0.0006 -0.0025 0.0019 -0.0606 -0.0070 -0.0048 0.1050
|
||
10 N :dzz 0.0010 0.0112 -0.0119 -0.0703 0.0276 0.0000 0.1119
|
||
11 N :dxx 0.0014 -0.0046 -0.0048 -0.4149 0.0402 -0.3129 0.8642
|
||
12 N :dyy 0.0014 -0.0046 -0.0048 -0.4149 0.0402 0.3129 0.8642
|
||
13 N :dzz 0.0012 0.0112 -0.0202 -0.4405 0.0102 0.0000 0.2456
|
||
14 N :fxxz -0.0002 0.0002 -0.0004 -0.0046 0.0613 0.0042 0.0377
|
||
15 N :fyyz -0.0002 0.0002 -0.0004 -0.0046 0.0613 -0.0042 0.0377
|
||
16 N :fzzz -0.0001 -0.0036 0.0029 0.0066 0.0629 0.0000 0.0459
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5362 -0.1436 -0.0000 0.1523 -0.0000 -0.1703
|
||
2 N :s 2.4670 -0.6194 -0.0000 0.7185 -0.0000 -0.6148
|
||
3 N :s -0.4468 -0.0719 0.0000 -0.3401 0.0000 0.1963
|
||
4 N :s -0.0565 0.4248 0.0000 0.2655 -0.0000 0.1378
|
||
5 N :pz 0.8436 2.7204 -0.0000 -0.7980 0.0000 -0.2482
|
||
6 N :pz -1.6063 -3.9995 0.0000 0.7639 -0.0000 3.8208
|
||
7 N :pz 0.4247 -0.4236 0.0000 -0.0694 0.0000 -0.6016
|
||
8 N :dxx -0.0772 0.0148 0.0474 0.1379 -0.4090 0.1200
|
||
9 N :dyy -0.0772 0.0148 -0.0474 0.1379 0.4090 0.1200
|
||
10 N :dzz -0.0607 0.0039 -0.0000 -0.4758 0.0000 -0.2126
|
||
11 N :dxx -0.2402 -0.0775 -0.0715 -0.3593 0.1797 -0.0296
|
||
12 N :dyy -0.2402 -0.0775 0.0715 -0.3593 -0.1797 -0.0296
|
||
13 N :dzz -0.8651 0.2359 -0.0000 0.1117 0.0000 0.2204
|
||
14 N :fxxz 0.0958 0.1994 -0.3158 -0.0841 -0.0352 -0.5071
|
||
15 N :fyyz 0.0958 0.1994 0.3158 -0.0841 0.0352 -0.5071
|
||
16 N :fzzz 0.0949 0.3383 0.0000 0.0361 -0.0000 -0.6288
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6203 -0.0934 0.1271 -3.1251 -0.1906 0.0000 -0.0001
|
||
2 N :px -0.0162 -1.0673 0.3572 4.7720 -0.2276 -0.0000 -0.5687
|
||
3 N :px -0.0061 0.8343 -0.1457 0.4279 0.1395 0.0000 0.0855
|
||
4 N :dxz -0.0152 0.0086 0.0071 0.0177 -0.4296 -0.0000 0.7420
|
||
5 N :dxz -0.0384 0.0662 0.6173 0.0800 0.2700 0.0000 -0.3850
|
||
6 N :fxxx 0.0004 0.0748 -0.0214 -0.3323 -0.0233 -0.1405 0.0019
|
||
7 N :fxyy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 0.4215 0.0019
|
||
8 N :fxzz 0.0059 0.0727 -0.0090 -0.3579 0.3508 0.0000 0.3313
|
||
|
||
Orbital 8
|
||
1 N :px -0.8666
|
||
2 N :px 4.7352
|
||
3 N :px -0.2091
|
||
4 N :dxz 0.0237
|
||
5 N :dxz 0.0172
|
||
6 N :fxxx -0.7085
|
||
7 N :fxyy -0.7085
|
||
8 N :fxzz -0.5690
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6203 -0.0934 0.1271 -3.1251 -0.1906 0.0000 -0.0001
|
||
2 N :py -0.0162 -1.0673 0.3572 4.7720 -0.2276 -0.0000 -0.5687
|
||
3 N :py -0.0061 0.8343 -0.1457 0.4279 0.1395 0.0000 0.0855
|
||
4 N :dyz -0.0152 0.0086 0.0071 0.0177 -0.4296 -0.0000 0.7420
|
||
5 N :dyz -0.0384 0.0662 0.6173 0.0800 0.2700 0.0000 -0.3850
|
||
6 N :fxxy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 0.4215 0.0019
|
||
7 N :fyyy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 -0.1405 0.0019
|
||
8 N :fyzz 0.0059 0.0727 -0.0090 -0.3579 0.3508 0.0000 0.3313
|
||
|
||
Orbital 8
|
||
1 N :py -0.8666
|
||
2 N :py 4.7352
|
||
3 N :py -0.2091
|
||
4 N :dyz 0.0237
|
||
5 N :dyz 0.0172
|
||
6 N :fxxy -0.7085
|
||
7 N :fyyy -0.7085
|
||
8 N :fyzz -0.5690
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0096 -0.0948 0.8179
|
||
2 N :dxy 0.6259 0.1430 -0.3595
|
||
3 N :fxyz -0.0083 0.6315 0.0704
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7037 0.0027 -0.0226 0.0428 -0.0393 0.0000 -0.0903
|
||
2 N :s -0.0128 0.6742 -0.4220 0.1008 -0.5609 0.0000 -0.6909
|
||
3 N :s 0.0036 0.0099 -0.1581 0.7944 -0.6399 0.0000 1.0994
|
||
4 N :s -0.0023 0.0176 -2.8800 -8.4340 10.1530 -0.0000 -1.5549
|
||
5 N :pz -0.0047 0.2944 0.1005 0.4973 0.7107 0.0000 -0.7937
|
||
6 N :pz 0.0081 -0.0275 0.0856 0.2726 -0.3749 -0.0000 -0.8517
|
||
7 N :pz 0.0031 -0.0291 2.4956 2.4652 -4.4055 0.0000 -0.3104
|
||
8 N :dxx 0.0008 0.0022 -0.0241 0.0743 -0.0648 -0.0085 0.1238
|
||
9 N :dyy 0.0008 0.0022 -0.0241 0.0743 -0.0648 0.0085 0.1238
|
||
10 N :dzz 0.0010 -0.0010 -0.0076 0.0757 -0.0357 -0.0000 0.1079
|
||
11 N :dxx 0.0016 0.0058 -0.0714 0.6016 -0.6122 0.4240 0.6982
|
||
12 N :dyy 0.0016 0.0058 -0.0714 0.6016 -0.6122 -0.4240 0.6982
|
||
13 N :dzz 0.0004 0.0014 -0.3061 0.5488 0.0299 0.0000 1.6272
|
||
14 N :fxxz -0.0003 0.0012 0.0082 -0.0198 0.0162 0.0021 -0.0156
|
||
15 N :fyyz -0.0003 0.0012 0.0082 -0.0198 0.0162 -0.0021 -0.0156
|
||
16 N :fzzz -0.0004 0.0010 0.0257 0.0077 -0.0536 0.0000 -0.0547
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.3879 0.0059 0.0358 0.0000 -0.0000
|
||
2 N :s -2.0101 0.2341 0.2903 0.0000 -0.0000
|
||
3 N :s 0.8957 0.8221 -0.0468 -0.0000 0.0000
|
||
4 N :s -7.9750 1.1686 1.9660 0.0000 -0.0000
|
||
5 N :pz 0.6747 2.0191 -1.1633 -0.0000 0.0000
|
||
6 N :pz 0.0910 -3.2944 1.8552 0.0000 -0.0000
|
||
7 N :pz 2.8860 -1.7685 -0.6022 -0.0000 0.0000
|
||
8 N :dxx 0.1010 0.1581 0.0992 0.4011 -0.1260
|
||
9 N :dyy 0.1010 0.1581 0.0992 -0.4011 0.1260
|
||
10 N :dzz 0.1011 -0.0240 -0.0704 0.0000 0.0000
|
||
11 N :dxx 1.0945 0.1832 -0.2832 -0.2139 0.1880
|
||
12 N :dyy 1.0945 0.1832 -0.2832 0.2139 -0.1880
|
||
13 N :dzz 0.0319 1.3937 0.2099 -0.0000 0.0000
|
||
14 N :fxxz 0.0330 -0.1205 0.0802 -0.1076 -0.4140
|
||
15 N :fyyz 0.0330 -0.1205 0.0802 0.1076 0.4140
|
||
16 N :fzzz 0.0617 -0.1433 -0.4577 -0.0000 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6891 -0.2567 -0.5719 -3.2078 0.0000 -0.2159 -1.4254
|
||
2 N :px -0.1156 -1.0261 0.3049 5.1964 0.0000 -0.2652 6.0472
|
||
3 N :px 0.3838 1.5972 -0.7239 0.3313 0.0000 0.6332 -0.2556
|
||
4 N :dxz 0.0100 0.0146 -0.0355 0.0010 -0.0000 0.7519 0.3155
|
||
5 N :dxz 0.0073 -0.1300 1.4429 -0.5021 -0.0000 -1.1099 -0.4098
|
||
6 N :fxxx 0.0093 0.0657 -0.0331 -0.3112 -0.1485 0.0779 -0.7504
|
||
7 N :fxyy 0.0093 0.0657 -0.0331 -0.3112 0.4456 0.0779 -0.7504
|
||
8 N :fxzz 0.0079 0.0835 -0.0788 -0.3983 -0.0000 0.4055 -0.8146
|
||
|
||
Orbital 8
|
||
1 N :px 1.3990
|
||
2 N :px -3.6289
|
||
3 N :px -0.3977
|
||
4 N :dxz 0.3034
|
||
5 N :dxz 1.1243
|
||
6 N :fxxx 0.4371
|
||
7 N :fxyy 0.4371
|
||
8 N :fxzz -0.4725
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6891 -0.2567 -0.5719 -3.2078 0.0000 -0.2159 -1.4254
|
||
2 N :py -0.1156 -1.0261 0.3049 5.1964 -0.0000 -0.2652 6.0472
|
||
3 N :py 0.3838 1.5972 -0.7239 0.3313 -0.0000 0.6332 -0.2556
|
||
4 N :dyz 0.0100 0.0146 -0.0355 0.0010 0.0000 0.7519 0.3155
|
||
5 N :dyz 0.0073 -0.1300 1.4429 -0.5021 -0.0000 -1.1099 -0.4098
|
||
6 N :fxxy 0.0093 0.0657 -0.0331 -0.3112 0.4456 0.0779 -0.7504
|
||
7 N :fyyy 0.0093 0.0657 -0.0331 -0.3112 -0.1485 0.0779 -0.7504
|
||
8 N :fyzz 0.0079 0.0835 -0.0788 -0.3983 -0.0000 0.4055 -0.8146
|
||
|
||
Orbital 8
|
||
1 N :py 1.3990
|
||
2 N :py -3.6289
|
||
3 N :py -0.3977
|
||
4 N :dyz 0.3034
|
||
5 N :dyz 1.1243
|
||
6 N :fxxy 0.4371
|
||
7 N :fyyy 0.4371
|
||
8 N :fyzz -0.4725
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0170 -0.8022 0.2519
|
||
2 N :dxy 0.8481 0.4278 -0.3760
|
||
3 N :fxyz 0.0042 0.2151 0.8280
|
||
|
||
Total CPU time used in SIRIUS : 0.19 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:27:03 2019
|
||
Host name : nazare073.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7222
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7202
|
||
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 : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3418940709695164
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3413833042834398
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3512687043911740
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3532073654537982
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3531307420042538
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3531338367891834
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3531375333052296
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3531375876176384
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3531374951269868
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3531374566473033
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3531374605830564
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.353137460583
|
||
Final 2-norm of the CC vector function: 2.22624214D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9294136322
|
||
|
||
Total MP2 energy: -109.3418940710
|
||
|
||
Total CC2 energy: -109.3531374606
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6535687140 17.7845093847
|
||
2 0.7848918227 21.3579929510
|
||
3 0.7945442206 21.6206480593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.699568746566257
|
||
@@ 1 2 -108.568245637873659
|
||
@@ 1 3 -108.558593239955471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0624 %
|
||
|
||
Double Excitation Contribution : 5.9376 %
|
||
|
||
||T1||/||T2|| : 3.9802
|
||
|
||
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 | 14 | | 0.960541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.109420 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.109420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193972
|
||
|
||
Printed all double excitations greater than 0.048734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3160 %
|
||
|
||
Double Excitation Contribution : 4.6840 %
|
||
|
||
||T1||/||T2|| : 4.5110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.589520 |
|
||
| 2 2 | 1 1 | 27 | | -0.421276 |
|
||
| 3 3 | 1 1 | 34 | | -0.421276 |
|
||
| 5 5 | 1 1 | 41 | | 0.493796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | 0.046293 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.050104 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.047590 |
|
||
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.046293 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.047590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195260
|
||
|
||
Printed all double excitations greater than 0.043285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2889 %
|
||
|
||
Double Excitation Contribution : 9.7111 %
|
||
|
||
||T1||/||T2|| : 3.0492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.590844 |
|
||
| 5 5 | 1 1 | 41 | | 0.732722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.141936 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.141936 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.091804 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.091804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.190041
|
||
|
||
Printed all double excitations greater than 0.062325
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6148907480 16.7320283915
|
||
2 0.7434201255 20.2294906641
|
||
3 0.7736084028 21.0509554766
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.738246712565072
|
||
@@ 1 2 -108.609717335093919
|
||
@@ 1 3 -108.579529057786146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6560 % / 1.1995 %
|
||
|
||
||T1||/||T2|| : 7.2727
|
||
|
||
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 | 14 | | 0.969976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.038354 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.038354 |
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | -0.028200 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.051065 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.051065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5079 % / 0.8165 %
|
||
|
||
||T1||/||T2|| : 8.6316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.475622 |
|
||
| 2 2 | 1 1 | 27 | | -0.412289 |
|
||
| 3 3 | 1 1 | 34 | | -0.412289 |
|
||
| 5 5 | 1 1 | 41 | | -0.616938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.033009 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.033009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4967 % / 0.8173 %
|
||
|
||
||T1||/||T2|| : 8.6660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.677906 |
|
||
| 2 2 | 1 1 | 27 | | 0.493443 |
|
||
| 3 3 | 1 1 | 34 | | 0.493443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | 0.026707 |
|
||
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | 0.026707 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.025933 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.030595 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.030595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4954200541 13.4810654372
|
||
2 0.6882135370 18.7272429746
|
||
3 0.7560477555 20.5731059563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.857717406492995
|
||
@@ 2 2 -108.664923923555506
|
||
@@ 2 3 -108.597089705072065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4428 %
|
||
|
||
Double Excitation Contribution : 9.5572 %
|
||
|
||
||T1||/||T2|| : 3.0763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.937796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.177713 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.142923 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.076488 |
|
||
| 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | 0.062761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.190203
|
||
|
||
Printed all double excitations greater than 0.061829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7892 %
|
||
|
||
Double Excitation Contribution : 3.2108 %
|
||
|
||
||T1||/||T2|| : 5.4905
|
||
|
||
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 | 15 | | 0.980696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068944 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048888 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.041042 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.037889 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.044801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196763
|
||
|
||
Printed all double excitations greater than 0.035837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0181 %
|
||
|
||
Double Excitation Contribution : 5.9819 %
|
||
|
||
||T1||/||T2|| : 3.9645
|
||
|
||
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 | 8 | | -0.963843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.066893 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.056067 |
|
||
| 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | -0.051219 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.099563 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.098947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.193926
|
||
|
||
Printed all double excitations greater than 0.048916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4042508776 11.0002259466
|
||
2 0.6621681930 18.0185131126
|
||
3 0.7481918392 20.3593356003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.948886583019103
|
||
@@ 2 2 -108.690969267535479
|
||
@@ 2 3 -108.604945621344413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5086 % / 1.4722 %
|
||
|
||
||T1||/||T2|| : 7.0346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.974512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047655 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.047394 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.063519 |
|
||
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | -0.029033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198009
|
||
|
||
|
||
Printed all double excitations greater than 0.028148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2994 % / 0.6506 %
|
||
|
||
||T1||/||T2|| : 10.2109
|
||
|
||
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 | 15 | | 0.970624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.019556 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023566 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.019678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6357 % / 1.4873 %
|
||
|
||
||T1||/||T2|| : 6.7900
|
||
|
||
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 | 8 | | -0.968315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.035303 |
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.037139 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.032818 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.048058 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4954200541 13.4810654372
|
||
2 0.6882135370 18.7272429746
|
||
3 0.7560477555 20.5731059563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.857717406492995
|
||
@@ 3 2 -108.664923923555506
|
||
@@ 3 3 -108.597089705072065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4428 %
|
||
|
||
Double Excitation Contribution : 9.5572 %
|
||
|
||
||T1||/||T2|| : 3.0763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.937796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.142923 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.177713 |
|
||
| 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | 0.062761 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.076488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.190203
|
||
|
||
Printed all double excitations greater than 0.061829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7892 %
|
||
|
||
Double Excitation Contribution : 3.2108 %
|
||
|
||
||T1||/||T2|| : 5.4905
|
||
|
||
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 | 18 | | 0.980696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068944 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048888 |
|
||
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.037889 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.041042 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.044801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196763
|
||
|
||
Printed all double excitations greater than 0.035837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0181 %
|
||
|
||
Double Excitation Contribution : 5.9819 %
|
||
|
||
||T1||/||T2|| : 3.9645
|
||
|
||
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 | 8 | | -0.963843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.056067 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.066893 |
|
||
| 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | -0.051219 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.098947 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.193926
|
||
|
||
Printed all double excitations greater than 0.048916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4042508776 11.0002259466
|
||
2 0.6621681930 18.0185131126
|
||
3 0.7481918392 20.3593356003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.948886583019103
|
||
@@ 3 2 -108.690969267535493
|
||
@@ 3 3 -108.604945621344413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5086 % / 1.4722 %
|
||
|
||
||T1||/||T2|| : 7.0346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.974512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.063519 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047655 |
|
||
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | -0.029033 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.047394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198009
|
||
|
||
|
||
Printed all double excitations greater than 0.028148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2994 % / 0.6506 %
|
||
|
||
||T1||/||T2|| : 10.2109
|
||
|
||
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 | 18 | | 0.970624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.019556 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023566 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.019678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6357 % / 1.4873 %
|
||
|
||
||T1||/||T2|| : 6.7900
|
||
|
||
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 | 8 | | -0.968315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.035303 |
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.037139 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.032818 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.048887 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7946974935 21.6248188260
|
||
2 0.7998900564 21.7661156493
|
||
3 1.2063131167 32.8254496972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.558439967094841
|
||
@@ 4 2 -108.553247404224507
|
||
@@ 4 3 -108.146824343838830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3036 %
|
||
|
||
Double Excitation Contribution : 4.6964 %
|
||
|
||
||T1||/||T2|| : 4.5048
|
||
|
||
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 | 14 | | 0.688945 |
|
||
| 3 2 | 1 1 | 7 | | 0.688885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.054045 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.046649 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.055674 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.045687 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.054050 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.045693 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.055680 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.046655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.195247
|
||
|
||
Printed all double excitations greater than 0.043342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7640 %
|
||
|
||
Double Excitation Contribution : 4.2360 %
|
||
|
||
||T1||/||T2|| : 4.7547
|
||
|
||
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 | 14 | | 0.690653 |
|
||
| 3 2 | 1 1 | 7 | | -0.690633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.045968 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.046994 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.050184 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.045968 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.045970 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.045970 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.050185 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.046995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195718
|
||
|
||
Printed all double excitations greater than 0.041163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6744 %
|
||
|
||
Double Excitation Contribution : 7.3256 %
|
||
|
||
||T1||/||T2|| : 3.5568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.962159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.147908 |
|
||
| 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | 0.060356 |
|
||
| 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | 0.060356 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | -0.094825 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | -0.094825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.192535
|
||
|
||
Printed all double excitations greater than 0.054132
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7838383849 21.3293274503
|
||
2 0.8001970653 21.7744697871
|
||
3 1.2020318216 32.7089497302
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.569299075673158
|
||
@@ 4 2 -108.552940395301050
|
||
@@ 4 3 -108.151105638981804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2126 % / 0.9296 %
|
||
|
||
||T1||/||T2|| : 9.3031
|
||
|
||
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 | 14 | | 0.701596 |
|
||
| 3 2 | 1 1 | 7 | | 0.701563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.022581 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.025118 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.022590 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.025116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2209 % / 1.1107 %
|
||
|
||
||T1||/||T2|| : 8.6083
|
||
|
||
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 | 14 | | -0.701007 |
|
||
| 3 2 | 1 1 | 7 | | 0.701084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.027599 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.028463 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.027609 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.028457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198664
|
||
|
||
|
||
Printed all double excitations greater than 0.023078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5406 % / 1.2748 %
|
||
|
||
||T1||/||T2|| : 7.3542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.986228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.036307 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.036306 |
|
||
| 7 5 2 1 | 2 9 1 1 | 8 9 | (-) 4494 | 0.028885 |
|
||
| 4 5 5 1 | 3 8 1 1 | 25 8 | (-) 4486 | 0.028885 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.047218 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.047218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198176
|
||
|
||
|
||
Printed all double excitations greater than 0.026947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3368518787 9.1662058925
|
||
2 0.5161322461 14.0446728525
|
||
3 0.6532339275 17.7753993800
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.016285581907624
|
||
@@ 5 2 -108.837005214456653
|
||
@@ 5 3 -108.699903533090563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6458 %
|
||
|
||
Double Excitation Contribution : 2.3542 %
|
||
|
||
||T1||/||T2|| : 6.4403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.691620 |
|
||
| 7 3 | 1 1 | 37 | | 0.691620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.034615 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034615 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.032085 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.033775 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.032085 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.033775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.197632
|
||
|
||
Printed all double excitations greater than 0.030687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2127 %
|
||
|
||
Double Excitation Contribution : 2.7873 %
|
||
|
||
||T1||/||T2|| : 5.9057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 16 | | -0.230418 |
|
||
| 6 2 | 1 1 | 29 | | 0.640091 |
|
||
| 7 3 | 1 1 | 37 | | 0.640091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.034786 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034786 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.035633 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.035633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.197193
|
||
|
||
Printed all double excitations greater than 0.033390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3369 %
|
||
|
||
Double Excitation Contribution : 5.6631 %
|
||
|
||
||T1||/||T2|| : 4.0814
|
||
|
||
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 | 15 | | 0.951079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.060900 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | 0.054237 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.100579 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.100579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.194254
|
||
|
||
Printed all double excitations greater than 0.047595
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2326981908 6.3320398739
|
||
2 0.2751211198 7.4864264943
|
||
3 0.6173677595 16.7994313034
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.120439269817666
|
||
@@ 5 2 -109.078016340814543
|
||
@@ 5 3 -108.735769701054750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 0.3480 %
|
||
|
||
||T1||/||T2|| : 13.8589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.690290 |
|
||
| 7 3 | 1 1 | 37 | | 0.690290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.002969 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003770 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003770 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.002969 |
|
||
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003336 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004555 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004967 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003899 |
|
||
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003336 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003899 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004555 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004967 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005761 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003986 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010655 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.005894 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003996 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003054 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004559 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003129 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004032 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003795 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004555 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012707 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003154 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003129 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004032 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003795 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004555 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003240 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003228 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006215 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010655 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011295 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005894 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004084 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003996 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009151 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003103 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003054 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004679 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012707 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.005761 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003986 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003154 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004559 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003990 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003686 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003990 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003686 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003398 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003013 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004707 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004961 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004961 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009211 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003444 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009211 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003444 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003140 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004072 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.002988 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.002951 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005880 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004781 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003548 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009229 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006754 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003666 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004177 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005250 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009229 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007942 |
|
||
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002945 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003548 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003787 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003398 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003013 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004707 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009211 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004961 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003444 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009211 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003444 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004072 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003140 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.002988 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004961 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009229 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003548 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.002951 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005880 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004781 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007942 |
|
||
| 7 1 1 3 | 1 10 1 1 | 1 27 | (+) 5639 | 0.002945 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003548 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006754 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003666 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.004177 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005250 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009229 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003787 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003129 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003129 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006215 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011295 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004084 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009151 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003103 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004679 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003240 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.4154 %
|
||
|
||
||T1||/||T2|| : 13.4702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.693425 |
|
||
| 7 3 | 1 1 | 37 | | -0.693425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003748 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003748 |
|
||
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003197 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004441 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005202 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004114 |
|
||
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | -0.003197 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004114 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004441 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005202 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005922 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004009 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006711 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013335 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004340 |
|
||
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | -0.003176 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010930 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003515 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005289 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004385 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003210 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003291 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003834 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004049 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004689 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012997 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003286 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003633 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003887 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003291 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003834 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004049 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004689 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003210 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003633 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003887 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009993 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006711 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007166 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013335 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004323 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004340 |
|
||
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | 0.003176 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010930 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003389 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003515 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005289 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012997 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.005922 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.004009 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003286 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004385 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003623 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003611 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003623 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003611 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003444 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003037 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004727 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.002966 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004646 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009194 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003460 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.003878 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003252 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004248 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.002966 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006078 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004906 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003790 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003480 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.003281 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.008903 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003521 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007574 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003945 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003573 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004611 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005688 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003879 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003739 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003444 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003037 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004727 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.003878 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004646 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.002966 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009194 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003460 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004248 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003252 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.002966 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003879 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006078 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003945 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004906 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.003281 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003790 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003521 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003480 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.007574 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003573 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004611 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.005688 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008903 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003739 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004761 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004671 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.003679 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004521 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.004776 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004761 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004671 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.009993 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007166 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004323 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003389 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.003679 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004521 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.004776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.002961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6126 % / 1.1817 %
|
||
|
||
||T1||/||T2|| : 7.3982
|
||
|
||
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 | 15 | | 0.961191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.049417 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.049417 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036715 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198198
|
||
|
||
|
||
Printed all double excitations greater than 0.026790
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2972800185 8.0894008005
|
||
2 0.7045939151 19.1729757366
|
||
3 0.8831574108 24.0319356225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.055857442114473
|
||
@@ 6 2 -108.648543545453037
|
||
@@ 6 3 -108.469980049808413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8985 %
|
||
|
||
Double Excitation Contribution : 5.1015 %
|
||
|
||
||T1||/||T2|| : 4.3130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.962155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.056983 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.119928 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.194832
|
||
|
||
Printed all double excitations greater than 0.045173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6650 %
|
||
|
||
Double Excitation Contribution : 3.3350 %
|
||
|
||
||T1||/||T2|| : 5.3838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.960508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.041721 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.047545 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.043428 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.040807 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.052991 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.046834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.196637
|
||
|
||
Printed all double excitations greater than 0.036524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1008 %
|
||
|
||
Double Excitation Contribution : 8.8992 %
|
||
|
||
||T1||/||T2|| : 3.1995
|
||
|
||
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 | 34 | | -0.285201 |
|
||
| 6 1 | 2 2 | 10 | | 0.895313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 1 1 | 13 20 | 1096 | 0.108595 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | -0.100923 |
|
||
| 6 1 2 2 | 4 11 1 1 | 32 25 | 1400 | 0.107865 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | -0.113275 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | -0.060970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.190894
|
||
|
||
Printed all double excitations greater than 0.059663
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2543329074 6.9207504598
|
||
2 0.6739626245 18.3394559187
|
||
3 0.8545841137 23.2544166565
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.098804553210044
|
||
@@ 6 2 -108.679174836074097
|
||
@@ 6 3 -108.498553346923970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4004 % / 0.9189 %
|
||
|
||
||T1||/||T2|| : 8.6484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.979789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.036285 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.047659 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.036153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198676
|
||
|
||
|
||
Printed all double excitations greater than 0.022973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2388 % / 0.6438 %
|
||
|
||
||T1||/||T2|| : 10.5975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.932973 |
|
||
| 5 2 | 3 1 | 19 | | 0.251530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.022382 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.021138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4498 % / 1.1395 %
|
||
|
||
||T1||/||T2|| : 7.8690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | -0.204037 |
|
||
| 5 2 | 2 1 | 18 | | 0.627704 |
|
||
| 5 2 | 3 1 | 19 | | 0.251317 |
|
||
| 6 1 | 1 1 | 1 | | -0.361553 |
|
||
| 6 1 | 2 2 | 10 | | -0.575294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.025226 |
|
||
| 5 1 1 2 | 13 6 1 1 | 13 20 | (+) 1096 | -0.028613 |
|
||
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | -0.027351 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.033432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198404
|
||
|
||
|
||
Printed all double excitations greater than 0.025213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2972800185 8.0894008005
|
||
2 0.7045939151 19.1729757366
|
||
3 0.8831574108 24.0319356225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.055857442114473
|
||
@@ 7 2 -108.648543545453037
|
||
@@ 7 3 -108.469980049808413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8985 %
|
||
|
||
Double Excitation Contribution : 5.1015 %
|
||
|
||
||T1||/||T2|| : 4.3130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.962155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.056983 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097727 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.119928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.194832
|
||
|
||
Printed all double excitations greater than 0.045173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6650 %
|
||
|
||
Double Excitation Contribution : 3.3350 %
|
||
|
||
||T1||/||T2|| : 5.3838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.960508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.047545 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.041721 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.046834 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.040807 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.043428 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.052991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.196637
|
||
|
||
Printed all double excitations greater than 0.036524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1008 %
|
||
|
||
Double Excitation Contribution : 8.8992 %
|
||
|
||
||T1||/||T2|| : 3.1995
|
||
|
||
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 | 34 | | -0.285201 |
|
||
| 7 1 | 2 2 | 10 | | 0.895313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 1 1 | 13 20 | 1096 | 0.107865 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | -0.113275 |
|
||
| 6 1 2 3 | 4 8 1 1 | 32 25 | 1400 | 0.108595 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | -0.100923 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | -0.060970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.190894
|
||
|
||
Printed all double excitations greater than 0.059663
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2543329074 6.9207504598
|
||
2 0.6739626245 18.3394559187
|
||
3 0.8545841137 23.2544166565
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.098804553210044
|
||
@@ 7 2 -108.679174836074097
|
||
@@ 7 3 -108.498553346923970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4004 % / 0.9189 %
|
||
|
||
||T1||/||T2|| : 8.6484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.979789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.036153 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.047659 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.036285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198676
|
||
|
||
|
||
Printed all double excitations greater than 0.022973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2388 % / 0.6438 %
|
||
|
||
||T1||/||T2|| : 10.5975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.932973 |
|
||
| 5 3 | 3 1 | 22 | | 0.251530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.021138 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.022382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4498 % / 1.1395 %
|
||
|
||
||T1||/||T2|| : 7.8690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | -0.204037 |
|
||
| 5 3 | 2 1 | 21 | | 0.627704 |
|
||
| 5 3 | 3 1 | 22 | | 0.251317 |
|
||
| 7 1 | 1 1 | 1 | | -0.361553 |
|
||
| 7 1 | 2 2 | 10 | | -0.575294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.033432 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.025226 |
|
||
| 6 1 2 3 | 4 8 1 1 | 32 25 | (+) 1400 | -0.028613 |
|
||
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | -0.027351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198404
|
||
|
||
|
||
Printed all double excitations greater than 0.025213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3139048646 8.5417858768
|
||
2 0.3368517340 9.1662019565
|
||
3 0.9386901972 25.5430596100
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.039232595953891
|
||
@@ 8 2 -109.016285726551502
|
||
@@ 8 3 -108.414447263388922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0347 %
|
||
|
||
Double Excitation Contribution : 1.9653 %
|
||
|
||
||T1||/||T2|| : 7.0628
|
||
|
||
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 | 15 | | -0.691257 |
|
||
| 7 2 | 1 1 | 7 | | 0.691265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007478 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007478 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.008852 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010571 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.008852 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010571 |
|
||
| 5 3 1 2 | 8 2 2 1 | 22 8 | 421 | -0.005691 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009456 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021134 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.019156 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.007987 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007389 |
|
||
| 6 3 2 2 | 5 1 1 1 | 33 7 | 375 | 0.006268 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008370 |
|
||
| 6 3 2 2 | 1 2 1 1 | 29 8 | 428 | 0.005691 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.017432 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023712 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009184 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007389 |
|
||
| 7 3 3 2 | 4 1 1 1 | 40 7 | 382 | -0.006268 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008370 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009694 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011943 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006774 |
|
||
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006175 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011116 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007645 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006377 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011116 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007646 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006377 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011943 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006774 |
|
||
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006175 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007357 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009455 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.017435 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023713 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009185 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007389 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021133 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.019156 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.007987 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007389 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009694 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007327 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007358 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007327 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007020 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006247 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009785 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019405 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010270 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007071 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019405 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007071 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008889 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.005844 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006132 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010270 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007025 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007025 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.008030 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.008030 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.005892 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019107 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.006504 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.006504 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007134 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005892 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019107 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007134 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007703 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007020 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006247 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009785 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010270 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010270 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019405 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007071 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019405 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007071 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008889 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.005844 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006133 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.006504 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.005892 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005892 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007025 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.008030 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007134 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007025 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.008030 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.006504 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019107 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019107 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007134 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007703 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009456 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006800 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011536 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007389 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013480 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006979 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007389 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014307 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009694 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007935 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009765 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009171 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009455 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006978 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007389 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006801 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011535 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007389 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009694 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007935 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009765 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009171 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014307 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.198025
|
||
|
||
Printed all double excitations greater than 0.005608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6459 %
|
||
|
||
Double Excitation Contribution : 2.3541 %
|
||
|
||
||T1||/||T2|| : 6.4404
|
||
|
||
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 | 15 | | 0.691621 |
|
||
| 7 2 | 1 1 | 7 | | 0.691618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.032078 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.033774 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.032078 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.033774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.197632
|
||
|
||
Printed all double excitations greater than 0.030686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8858 %
|
||
|
||
Double Excitation Contribution : 5.1142 %
|
||
|
||
||T1||/||T2|| : 4.3074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.681128 |
|
||
| 7 2 | 2 1 | 8 | | 0.681176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.057752 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.068785 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.068783 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.057753 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.051499 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.051503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194819
|
||
|
||
Printed all double excitations greater than 0.045229
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2751213466 7.4864326657
|
||
2 0.3120757237 8.4920124214
|
||
3 0.9299112870 25.3041733107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.078016114021224
|
||
@@ 8 2 -109.041061736839708
|
||
@@ 8 3 -108.423226173619966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.4154 %
|
||
|
||
||T1||/||T2|| : 13.4705
|
||
|
||
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 | 15 | | 0.693432 |
|
||
| 7 2 | 1 1 | 7 | | 0.693419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003748 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003748 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004441 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.005202 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004441 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.005202 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003292 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.008950 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.008818 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004010 |
|
||
| 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | 0.003197 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004114 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010758 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010438 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004339 |
|
||
| 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | 0.003197 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004114 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004229 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003182 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005789 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003620 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003175 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005788 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003389 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003620 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003175 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004230 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003182 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003611 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003292 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009992 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010756 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007165 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010438 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004323 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004339 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.008951 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.008818 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004010 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003623 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003611 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003623 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003444 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003037 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004727 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009195 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003460 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.002966 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003878 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003252 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004247 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.002966 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004646 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.006078 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003521 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.003945 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007573 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.003572 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.004611 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004905 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008903 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.003281 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003879 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004521 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.005687 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003790 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003480 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003739 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003444 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003037 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004727 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.002966 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004646 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003878 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009195 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003460 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004247 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003252 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.002966 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.006078 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004906 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.003281 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003521 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.003944 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003790 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007574 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003572 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.004610 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005687 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003879 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004521 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008903 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003480 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003739 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004761 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004670 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004944 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004014 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004930 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003398 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003679 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006911 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004776 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003833 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004049 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004689 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004385 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004761 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004670 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009993 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007165 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003398 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004323 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003679 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004944 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004014 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004776 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003833 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004048 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004689 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004385 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006910 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003389 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.002961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1630 % / 0.5634 %
|
||
|
||
||T1||/||T2|| : 11.6900
|
||
|
||
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 | 15 | | 0.695547 |
|
||
| 7 2 | 1 1 | 7 | | -0.695519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003763 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003763 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.004455 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005316 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004455 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.005316 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.005002 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004754 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.006957 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.010250 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | -0.004308 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004209 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012453 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.011303 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004344 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004209 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.004732 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004874 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.004001 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007601 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003853 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003680 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.007601 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003771 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003853 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.003680 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004001 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003700 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.005002 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004754 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.010325 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.012454 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.008414 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.011303 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.004650 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | -0.004344 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006956 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.010250 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004308 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004732 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004874 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003686 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003700 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003686 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003530 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004920 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004085 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.015674 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004085 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004128 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003453 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.008937 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.016842 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004475 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006190 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007775 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003616 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004823 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.004948 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004070 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.007099 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004732 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005802 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.007099 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004070 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003873 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003529 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | 0.004920 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.015674 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004085 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.004085 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.016842 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004475 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004128 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | 0.003453 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.006191 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004948 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.007099 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.004070 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007774 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003617 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.004823 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005803 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004070 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004732 |
|
||
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.007099 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003873 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.005002 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004754 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.005226 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004127 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.005179 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005180 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008779 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004874 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003987 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004218 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004905 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004606 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005002 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004754 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010325 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.008414 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005180 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004650 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005227 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004127 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004874 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003988 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004219 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004905 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004606 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008780 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003771 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.003409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2670 % / 1.0847 %
|
||
|
||
||T1||/||T2|| : 8.5429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.690589 |
|
||
| 7 2 | 2 1 | 8 | | 0.690549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.024089 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.029542 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.029537 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.024091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198644
|
||
|
||
|
||
Printed all double excitations greater than 0.023253
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3531374605830564
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3063527649765945
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3223354060795884
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3255211945811425
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3268918651073278
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3271174576227907
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3271557952182320
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3271658413147236
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3271668732568713
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3271667486928322
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3271667904326705
|
||
Iter. 11: Coupled cluster CCSD energy : -109.3271667834335688
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.327166783434
|
||
Final 2-norm of the CC vector function: 7.49254423D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9294136322
|
||
|
||
Total RSTAR energy: -109.3531374606
|
||
|
||
Total CCSD energy: -109.3271667834
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5943992464 16.1744262671
|
||
2 0.6606228473 17.9764621161
|
||
3 0.7438144493 20.2402207599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.732767537062031
|
||
@@ 1 2 -108.666543936120618
|
||
@@ 1 3 -108.583352334166250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7173 %
|
||
|
||
Double Excitation Contribution : 97.2827 %
|
||
|
||
||T1||/||T2|| : 0.1671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.062302 |
|
||
| 2 2 | 1 1 | 27 | | 0.092581 |
|
||
| 3 3 | 1 1 | 34 | | 0.092581 |
|
||
| 5 5 | 1 1 | 41 | | -0.051646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.370671 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.370671 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.752793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9302
|
||
|
||
Printed all single excitations greater than 0.032968
|
||
|
||
Printed all double excitations greater than 0.197264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1795 %
|
||
|
||
Double Excitation Contribution : 7.8205 %
|
||
|
||
||T1||/||T2|| : 3.4332
|
||
|
||
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 | 14 | | 0.950395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.095487 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.095487 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.057217 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.057217 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.069464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192020
|
||
|
||
Printed all double excitations greater than 0.055930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2909 %
|
||
|
||
Double Excitation Contribution : 87.7091 %
|
||
|
||
||T1||/||T2|| : 0.3743
|
||
|
||
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 | 14 | | -0.204833 |
|
||
| 1 1 | 2 2 | 15 | | 0.226742 |
|
||
| 5 5 | 1 1 | 41 | | -0.144827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | -0.198437 |
|
||
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | -0.198437 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.588585 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.588585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
Printed all single excitations greater than 0.070117
|
||
|
||
Printed all double excitations greater than 0.187306
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6213892551 16.9088617642
|
||
2 0.7319139081 19.9163905629
|
||
3 0.7565981538 20.5880830565
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.705777528342651
|
||
@@ 1 2 -108.595252875297859
|
||
@@ 1 3 -108.570568629600757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3426 % / 1.2619 %
|
||
|
||
||T1||/||T2|| : 7.8311
|
||
|
||
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 | 14 | | 0.964747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045928 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8489 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1042 % / 1.0469 %
|
||
|
||
||T1||/||T2|| : 5.5439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.320343 |
|
||
| 2 2 | 1 1 | 27 | | -0.573708 |
|
||
| 3 3 | 1 1 | 34 | | -0.573708 |
|
||
| 5 5 | 1 1 | 41 | | -0.395598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.129621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.196824
|
||
|
||
|
||
Printed all double excitations greater than 0.035503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3552 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8199 % / 1.8249 %
|
||
|
||
||T1||/||T2|| : 5.1416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.670078 |
|
||
| 2 2 | 1 1 | 27 | | 0.297464 |
|
||
| 3 3 | 1 1 | 34 | | 0.297464 |
|
||
| 5 5 | 1 1 | 41 | | -0.566606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.122154 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.050540 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.050540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196321
|
||
|
||
|
||
Printed all double excitations greater than 0.038183
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4752809146 12.9330515750
|
||
2 0.6716494020 18.2765099333
|
||
3 0.7030361464 19.1305866939
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.851885868829498
|
||
@@ 2 2 -108.655517381391817
|
||
@@ 2 3 -108.624130637005763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.0162 %
|
||
|
||
Double Excitation Contribution : 20.9838 %
|
||
|
||
||T1||/||T2|| : 1.9405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.875343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.328638 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.157595 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.166852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.177782
|
||
|
||
Printed all double excitations greater than 0.091616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6733 %
|
||
|
||
Double Excitation Contribution : 5.3267 %
|
||
|
||
||T1||/||T2|| : 4.2159
|
||
|
||
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 | 15 | | 0.969510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.067047 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.077817 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.047650 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.051523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194600
|
||
|
||
Printed all double excitations greater than 0.046159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.4776 %
|
||
|
||
Double Excitation Contribution : 79.5224 %
|
||
|
||
||T1||/||T2|| : 0.5075
|
||
|
||
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 | 15 | | 0.127017 |
|
||
| 2 1 | 1 2 | 8 | | -0.240939 |
|
||
| 6 5 | 1 1 | 31 | | 0.354070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.524287 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.197230 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.628457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.090504
|
||
|
||
Printed all double excitations greater than 0.178351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.3971711840 10.8075776837
|
||
2 0.6203778407 16.8813397775
|
||
3 0.6465351103 17.5931152920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.929995599481245
|
||
@@ 2 2 -108.706788942776456
|
||
@@ 2 3 -108.680631673119962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2234 % / 2.2974 %
|
||
|
||
||T1||/||T2|| : 6.2184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.970347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.045875 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.088785 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.050196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.197463
|
||
|
||
|
||
Printed all double excitations greater than 0.031754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2595 %
|
||
|
||
Double Excitation Contribution (+/-): 13.9731 % / 74.7674 %
|
||
|
||
||T1||/||T2|| : 0.3562
|
||
|
||
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 | 15 | | -0.213939 |
|
||
| 2 1 | 1 2 | 8 | | 0.239095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.563798 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.357327 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.602672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
|
||
Printed all single excitations greater than 0.067110
|
||
|
||
|
||
Printed all double excitations greater than 0.188404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2672 % / 1.1130 %
|
||
|
||
||T1||/||T2|| : 8.4530
|
||
|
||
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 | 15 | | 0.976958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023790 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.038301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.023496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4752809146 12.9330515750
|
||
2 0.6716494020 18.2765099333
|
||
3 0.7030361464 19.1305866939
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.851885868829498
|
||
@@ 3 2 -108.655517381391803
|
||
@@ 3 3 -108.624130637005763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.0162 %
|
||
|
||
Double Excitation Contribution : 20.9838 %
|
||
|
||
||T1||/||T2|| : 1.9405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.875343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.157595 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.328638 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.166852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.177782
|
||
|
||
Printed all double excitations greater than 0.091616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6733 %
|
||
|
||
Double Excitation Contribution : 5.3267 %
|
||
|
||
||T1||/||T2|| : 4.2159
|
||
|
||
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 | 18 | | 0.969510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.067047 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.077817 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.047650 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.051523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194600
|
||
|
||
Printed all double excitations greater than 0.046159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.4776 %
|
||
|
||
Double Excitation Contribution : 79.5224 %
|
||
|
||
||T1||/||T2|| : 0.5075
|
||
|
||
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 | 18 | | 0.127017 |
|
||
| 3 1 | 1 2 | 8 | | -0.240939 |
|
||
| 7 5 | 1 1 | 31 | | 0.354070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.524287 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.628457 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.197230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.090504
|
||
|
||
Printed all double excitations greater than 0.178351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.3971711840 10.8075776837
|
||
2 0.6203778407 16.8813397775
|
||
3 0.6465351103 17.5931152920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.929995599481245
|
||
@@ 3 2 -108.706788942776456
|
||
@@ 3 3 -108.680631673119962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2234 % / 2.2974 %
|
||
|
||
||T1||/||T2|| : 6.2184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.970347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.088785 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.045875 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.050196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.197463
|
||
|
||
|
||
Printed all double excitations greater than 0.031754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2595 %
|
||
|
||
Double Excitation Contribution (+/-): 13.9731 % / 74.7674 %
|
||
|
||
||T1||/||T2|| : 0.3562
|
||
|
||
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 | 18 | | -0.213939 |
|
||
| 3 1 | 1 2 | 8 | | 0.239095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.563798 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.357327 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.602672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
|
||
Printed all single excitations greater than 0.067110
|
||
|
||
|
||
Printed all double excitations greater than 0.188404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2672 % / 1.1130 %
|
||
|
||
||T1||/||T2|| : 8.4530
|
||
|
||
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 | 18 | | 0.976958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023790 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.038301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.023496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6589291250 17.9303735874
|
||
2 0.7189350829 19.5632187628
|
||
3 0.7275544009 19.7977623364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.668237658436297
|
||
@@ 4 2 -108.608231700534290
|
||
@@ 4 3 -108.599612382539334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0216 %
|
||
|
||
Double Excitation Contribution : 99.9784 %
|
||
|
||
||T1||/||T2|| : 0.0147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.010397 |
|
||
| 3 2 | 5 1 | 11 | | -0.010396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.484783 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.484776 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.484776 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.484783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.002941
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.4904 %
|
||
|
||
Double Excitation Contribution : 69.5096 %
|
||
|
||
||T1||/||T2|| : 0.6623
|
||
|
||
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 | 14 | | 0.384303 |
|
||
| 3 2 | 1 1 | 7 | | 0.384303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.475149 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.361212 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.249000 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.361211 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.249001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.110436
|
||
|
||
Printed all double excitations greater than 0.166745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0425 %
|
||
|
||
Double Excitation Contribution : 86.9575 %
|
||
|
||
||T1||/||T2|| : 0.3873
|
||
|
||
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 | 14 | | -0.249120 |
|
||
| 3 2 | 1 1 | 7 | | -0.249120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.278375 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.750888 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.288832 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.288832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.072229
|
||
|
||
Printed all double excitations greater than 0.186502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5942535650 16.1704620759
|
||
2 0.6520317422 17.7426862535
|
||
3 0.7002322545 19.0542889139
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.732913218415035
|
||
@@ 4 2 -108.675135041254663
|
||
@@ 4 3 -108.626934528913992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0865 % / 98.8612 %
|
||
|
||
||T1||/||T2|| : 0.1031
|
||
|
||
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 | 14 | | -0.069937 |
|
||
| 3 2 | 1 1 | 7 | | -0.069937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.491324 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.466759 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.491324 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.466759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.020516
|
||
|
||
|
||
Printed all double excitations greater than 0.198945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 94.0532 %
|
||
|
||
||T1||/||T2|| : 0.2463
|
||
|
||
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 | 14 | | 0.165270 |
|
||
| 3 2 | 1 1 | 7 | | -0.165270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.501357 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.433038 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.501357 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.433038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.047831
|
||
|
||
|
||
Printed all double excitations greater than 0.194196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7345 % / 98.3370 %
|
||
|
||
||T1||/||T2|| : 0.0968
|
||
|
||
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 | 14 | | 0.066264 |
|
||
| 3 2 | 1 1 | 7 | | -0.066263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.301633 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.908747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.019272
|
||
|
||
|
||
Printed all double excitations greater than 0.199069
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.3137191850 8.5367332781
|
||
2 0.5155753592 14.0295191884
|
||
3 0.6628338975 18.0366278523
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.013447598394265
|
||
@@ 5 2 -108.811591424232645
|
||
@@ 5 3 -108.664332885931401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2130 %
|
||
|
||
Double Excitation Contribution : 3.7870 %
|
||
|
||
||T1||/||T2|| : 5.0404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.685808 |
|
||
| 7 3 | 1 1 | 37 | | 0.685808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.045506 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.045506 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.055165 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046888 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055165 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.196176
|
||
|
||
Printed all double excitations greater than 0.038921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4821 %
|
||
|
||
Double Excitation Contribution : 3.5179 %
|
||
|
||
||T1||/||T2|| : 5.2370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 16 | | -0.250833 |
|
||
| 6 2 | 1 1 | 29 | | 0.629493 |
|
||
| 7 3 | 1 1 | 37 | | 0.629493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.037556 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049236 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.037556 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.049236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.196451
|
||
|
||
Printed all double excitations greater than 0.037512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9653 %
|
||
|
||
Double Excitation Contribution : 6.0347 %
|
||
|
||
||T1||/||T2|| : 3.9460
|
||
|
||
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 | 15 | | 0.939214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.057888 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064824 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.082699 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.082699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.193871
|
||
|
||
Printed all double excitations greater than 0.049131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 0.2025907617 5.5127750531
|
||
2 0.2522139990 6.8630920304
|
||
3 0.6197120315 16.8632221879
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.124576021768362
|
||
@@ 5 2 -109.074952784415032
|
||
@@ 5 3 -108.707454751963738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1587 % / 0.4228 %
|
||
|
||
||T1||/||T2|| : 13.0761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.689657 |
|
||
| 7 3 | 1 1 | 37 | | 0.689657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003270 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003934 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003934 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003270 |
|
||
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003109 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004271 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004962 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003885 |
|
||
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003109 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003885 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004271 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004962 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006743 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003077 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005271 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003287 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003594 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004872 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004046 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004964 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009416 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003287 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003594 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004872 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004046 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004964 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005824 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006743 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011050 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003744 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008712 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004243 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009416 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005271 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003077 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003994 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003832 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003994 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003832 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003655 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003529 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005521 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003475 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006852 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003263 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006852 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003209 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010994 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003135 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003779 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010994 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003779 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003207 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004830 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003494 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004399 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004781 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005595 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004474 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003183 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003872 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011461 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011003 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004188 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003693 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005018 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007362 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011461 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003183 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007884 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003872 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003448 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004874 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003655 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003529 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005521 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010994 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004781 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006852 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003263 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003209 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003779 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003475 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010994 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003135 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003779 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004830 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003494 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003207 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004399 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006852 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003183 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011461 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003872 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005595 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004474 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003183 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007884 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003872 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011003 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003693 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005018 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007362 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011461 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004188 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003448 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004874 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003287 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003287 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005824 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011050 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003744 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008712 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199418
|
||
|
||
|
||
Printed all double excitations greater than 0.003050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0961 % / 0.5432 %
|
||
|
||
||T1||/||T2|| : 12.4669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.692705 |
|
||
| 7 3 | 1 1 | 37 | | -0.692705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004161 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004161 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004237 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005002 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003908 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003908 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004237 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005002 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010020 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.015161 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005024 |
|
||
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | -0.003509 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003668 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012009 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003745 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005184 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005038 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003708 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003271 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004785 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004115 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004913 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009006 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003595 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003546 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003271 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004785 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004115 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004913 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003708 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003595 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003546 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004343 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010020 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004067 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.015161 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.005024 |
|
||
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | 0.003509 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012009 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003745 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005184 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009006 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005038 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003668 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003615 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003595 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003615 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003595 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003770 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003565 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005459 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003510 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006610 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003299 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011249 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003854 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004152 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003459 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004643 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003643 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004459 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003377 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004743 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005500 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004365 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003846 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003822 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004016 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011306 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004157 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011463 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004248 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004732 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003489 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005246 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007644 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003407 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004101 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004815 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003770 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003565 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005459 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004152 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003377 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004743 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.006610 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003299 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003510 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011249 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003854 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004643 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003643 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003459 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004459 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003407 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004101 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005500 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004732 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004365 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004016 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003846 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004157 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003822 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011463 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003489 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005246 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.007644 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011306 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004248 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004815 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004949 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006274 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.003684 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005659 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004905 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004580 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.006928 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003294 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004949 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006274 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.003684 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004343 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005659 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004067 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003294 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004905 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004580 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.006928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.003198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.6231 %
|
||
|
||
||T1||/||T2|| : 7.1377
|
||
|
||
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 | 15 | | 0.946294 |
|
||
| 5 1 | 3 2 | 17 | | 0.202022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.042278 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.042278 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.038385 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.038385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.198066
|
||
|
||
|
||
Printed all double excitations greater than 0.027749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.2939225993 7.9980407788
|
||
2 0.6847866306 18.6339921079
|
||
3 0.8093896236 22.0246120241
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.033244184088261
|
||
@@ 6 2 -108.642380152803483
|
||
@@ 6 3 -108.517777159805050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1350 %
|
||
|
||
Double Excitation Contribution : 5.8650 %
|
||
|
||
||T1||/||T2|| : 4.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.957709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.051429 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.142050 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.087527 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194046
|
||
|
||
Printed all double excitations greater than 0.048435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1885 %
|
||
|
||
Double Excitation Contribution : 5.8115 %
|
||
|
||
||T1||/||T2|| : 4.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.938201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.091888 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.064628 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.064130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.194102
|
||
|
||
Printed all double excitations greater than 0.048214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9561 %
|
||
|
||
Double Excitation Contribution : 52.0439 %
|
||
|
||
||T1||/||T2|| : 0.9599
|
||
|
||
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 | 34 | | -0.180116 |
|
||
| 5 2 | 1 1 | 17 | | 0.156488 |
|
||
| 6 1 | 1 1 | 1 | | -0.609691 |
|
||
| 6 1 | 2 2 | 10 | | -0.163070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.522987 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.173897 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.387628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.138501
|
||
|
||
Printed all double excitations greater than 0.144283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.2470940023 6.7237698330
|
||
2 0.6542171698 17.8021547630
|
||
3 0.7824570320 21.2917389261
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.080072781119298
|
||
@@ 6 2 -108.672949613675911
|
||
@@ 6 3 -108.544709751414175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 1.0599 %
|
||
|
||
||T1||/||T2|| : 8.7212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.978534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032118 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051140 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1947 % / 1.1769 %
|
||
|
||
||T1||/||T2|| : 8.4800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.921302 |
|
||
| 5 2 | 2 1 | 18 | | 0.204019 |
|
||
| 5 2 | 3 1 | 19 | | 0.269291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.041711 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.036642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
|
||
Printed all double excitations greater than 0.023423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.5334 %
|
||
|
||
Double Excitation Contribution (+/-): 7.9638 % / 52.5029 %
|
||
|
||
||T1||/||T2|| : 0.8086
|
||
|
||
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 | 34 | | 0.245668 |
|
||
| 6 1 | 1 1 | 1 | | -0.552418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.400023 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.266238 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.542120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
|
||
Printed all single excitations greater than 0.125751
|
||
|
||
|
||
Printed all double excitations greater than 0.155521
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.2939225993 7.9980407788
|
||
2 0.6847866306 18.6339921079
|
||
3 0.8093896236 22.0246120241
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.033244184088261
|
||
@@ 7 2 -108.642380152803483
|
||
@@ 7 3 -108.517777159805050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1350 %
|
||
|
||
Double Excitation Contribution : 5.8650 %
|
||
|
||
||T1||/||T2|| : 4.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.957709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.051429 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.087527 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.142050 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194046
|
||
|
||
Printed all double excitations greater than 0.048435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1885 %
|
||
|
||
Double Excitation Contribution : 5.8115 %
|
||
|
||
||T1||/||T2|| : 4.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.938201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.091888 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.064628 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.064130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.194102
|
||
|
||
Printed all double excitations greater than 0.048214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9561 %
|
||
|
||
Double Excitation Contribution : 52.0439 %
|
||
|
||
||T1||/||T2|| : 0.9599
|
||
|
||
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 | 34 | | -0.180116 |
|
||
| 5 3 | 1 1 | 20 | | 0.156488 |
|
||
| 7 1 | 1 1 | 1 | | -0.609691 |
|
||
| 7 1 | 2 2 | 10 | | -0.163070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.173897 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.522987 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.387628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.138501
|
||
|
||
Printed all double excitations greater than 0.144283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.2470940023 6.7237698330
|
||
2 0.6542171698 17.8021547630
|
||
3 0.7824570320 21.2917389261
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.080072781119298
|
||
@@ 7 2 -108.672949613675897
|
||
@@ 7 3 -108.544709751414175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 1.0599 %
|
||
|
||
||T1||/||T2|| : 8.7212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.978534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027364 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051140 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1947 % / 1.1769 %
|
||
|
||
||T1||/||T2|| : 8.4800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.921302 |
|
||
| 5 3 | 2 1 | 21 | | 0.204019 |
|
||
| 5 3 | 3 1 | 22 | | 0.269291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.041711 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.036642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
|
||
Printed all double excitations greater than 0.023423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.5334 %
|
||
|
||
Double Excitation Contribution (+/-): 7.9638 % / 52.5029 %
|
||
|
||
||T1||/||T2|| : 0.8086
|
||
|
||
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 | 34 | | 0.245668 |
|
||
| 7 1 | 1 1 | 1 | | -0.552418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.266238 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.400023 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.542120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
|
||
Printed all single excitations greater than 0.125751
|
||
|
||
|
||
Printed all double excitations greater than 0.155521
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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 0.2950577521 8.0289298567
|
||
2 0.3137191742 8.5367329833
|
||
3 0.9089688603 24.7343008931
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.032109031327252
|
||
@@ 8 2 -109.013447609228237
|
||
@@ 8 3 -108.418197923110426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3803 %
|
||
|
||
Double Excitation Contribution : 2.6197 %
|
||
|
||
||T1||/||T2|| : 6.0969
|
||
|
||
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 | 15 | | -0.688492 |
|
||
| 7 2 | 1 1 | 7 | | 0.688492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007711 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007711 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007887 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009624 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007887 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009624 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012432 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007578 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.024422 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.017405 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006949 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009500 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007483 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.018213 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024104 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008824 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009500 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007483 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014014 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014327 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012138 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007084 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012138 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007084 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014327 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006938 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012432 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007578 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.018213 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024104 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008824 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009500 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.024422 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.017405 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006949 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009500 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014014 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006859 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006938 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006859 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007332 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007441 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010671 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022114 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013464 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007501 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022114 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007501 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008710 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007353 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009080 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013464 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008367 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008367 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009637 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009637 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006501 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023201 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008077 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008077 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007809 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006501 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023201 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007809 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010220 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007332 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007441 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010671 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013464 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013464 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022114 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007501 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022114 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007501 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008710 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007353 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009080 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008077 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006501 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006501 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008367 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009637 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007809 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008367 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009637 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008077 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023201 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023201 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007809 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010220 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012432 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.020796 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009500 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.015834 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009497 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.014097 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009500 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018023 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007578 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.006943 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014014 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.009487 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009755 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010123 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012432 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009497 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.014097 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009500 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007578 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.020796 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009500 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.006943 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014014 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.009487 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009755 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010123 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018023 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.015834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.197363
|
||
|
||
Printed all double excitations greater than 0.006474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2130 %
|
||
|
||
Double Excitation Contribution : 3.7870 %
|
||
|
||
||T1||/||T2|| : 5.0404
|
||
|
||
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 | 15 | | 0.685808 |
|
||
| 7 2 | 1 1 | 7 | | 0.685808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.055165 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046888 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.055165 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.196176
|
||
|
||
Printed all double excitations greater than 0.038921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1933 %
|
||
|
||
Double Excitation Contribution : 12.8067 %
|
||
|
||
||T1||/||T2|| : 2.6093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.651646 |
|
||
| 7 2 | 2 1 | 8 | | 0.651677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.076190 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.101748 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.101752 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.076187 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.073212 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.073214 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.093111 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.106934 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.106930 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.093108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.186755
|
||
|
||
Printed all double excitations greater than 0.071573
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.2522140211 6.8630926310
|
||
2 0.2871203439 7.8129419922
|
||
3 0.8130903681 22.1253144049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.074952762345305
|
||
@@ 8 2 -109.040046439540077
|
||
@@ 8 3 -108.514076415293147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0961 % / 0.5432 %
|
||
|
||
||T1||/||T2|| : 12.4668
|
||
|
||
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 | 15 | | 0.692705 |
|
||
| 7 2 | 1 1 | 7 | | 0.692705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004162 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004162 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004237 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.005002 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004237 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.005002 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003271 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007250 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007616 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003908 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011779 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009598 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003732 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003908 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003811 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006723 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003251 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006723 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003251 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003811 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003596 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003271 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004343 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011779 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004066 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009598 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003732 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007250 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007616 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003615 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003596 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003615 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003769 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003565 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005460 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011250 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003381 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004743 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003298 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003854 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003510 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004151 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003459 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004642 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003643 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004461 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006608 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005500 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004158 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004732 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011462 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004247 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.003490 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.005245 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004365 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003407 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011306 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004017 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004101 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004580 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007643 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003845 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003822 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004815 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003769 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003565 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005460 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003510 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003298 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006608 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004151 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011250 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003854 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004642 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003643 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003459 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004461 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003381 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004743 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005500 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004365 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004017 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003407 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004158 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004732 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003845 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011462 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003490 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.005245 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007643 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004101 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004580 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011306 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003822 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004247 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004815 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004949 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006274 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007013 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004903 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003895 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006098 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004905 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008578 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003685 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003667 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006928 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004786 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004115 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004914 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005039 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004949 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006274 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004343 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003895 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004066 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006098 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004905 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003685 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007013 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003667 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006928 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004786 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004115 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004914 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005039 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008578 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.003198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.9134 %
|
||
|
||
||T1||/||T2|| : 9.7972
|
||
|
||
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 | 15 | | 0.693833 |
|
||
| 7 2 | 1 1 | 7 | | -0.693833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027698 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023617 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027698 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198966
|
||
|
||
|
||
Printed all double excitations greater than 0.020309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5908 % / 95.9717 %
|
||
|
||
||T1||/||T2|| : 0.1887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.101740 |
|
||
| 8 1 | 1 2 | 4 | | -0.144450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674672 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.037081
|
||
|
||
|
||
Printed all double excitations greater than 0.196532
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3271667834335688
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3552877073804552
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3514589683816780
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3523672463990266
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3524697434097419
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3524918022419996
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3525068825341720
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3525121085068150
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3525128878128356
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3525130941179100
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3525131322043933
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3525131723381350
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3525131735818405
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.352513173582
|
||
Final 2-norm of the CC vector function: 8.41872686D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9294136322
|
||
|
||
Total RSTAR energy: -109.3271667834
|
||
|
||
Total CC3 energy: -109.3525131736
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.743814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5060092724 13.7692127258
|
||
2 0.6267237208 17.0540199592
|
||
3 0.6600215779 17.9601007436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.846503901157021
|
||
@@ 1 2 -108.725789452819129
|
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@@ 1 3 -108.692491595662233
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|
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3424 %
|
||
|
||
Double Excitation Contribution : 98.6576 %
|
||
|
||
||T1||/||T2|| : 0.1166
|
||
|
||
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 | 14 | | -0.043961 |
|
||
| 2 2 | 1 1 | 27 | | 0.066173 |
|
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| 2 2 | 2 1 | 28 | | -0.024028 |
|
||
| 3 3 | 1 1 | 34 | | 0.066173 |
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| 3 3 | 2 1 | 35 | | -0.024028 |
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||
| 5 5 | 1 1 | 41 | | -0.030212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363442 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363442 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9307
|
||
|
||
Printed all single excitations greater than 0.023173
|
||
|
||
Printed all double excitations greater than 0.198653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.1705 %
|
||
|
||
Double Excitation Contribution : 77.8295 %
|
||
|
||
||T1||/||T2|| : 0.5337
|
||
|
||
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 | 14 | | 0.462348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.532746 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.532746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8840
|
||
|
||
Printed all single excitations greater than 0.094171
|
||
|
||
Printed all double excitations greater than 0.176442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.9601 %
|
||
|
||
Double Excitation Contribution : 14.0399 %
|
||
|
||
||T1||/||T2|| : 2.4744
|
||
|
||
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 | 14 | | 0.915048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108230 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108230 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.165940 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.165940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.185429
|
||
|
||
Printed all double excitations greater than 0.074940
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.660022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
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Excitation no. Hartree eV
|
||
-------------- ------- --
|
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1 0.508430 13.835091
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2 0.629748 17.136318
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3 0.660830 17.982108
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Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.660830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508409 13.834505
|
||
2 0.629722 17.135603
|
||
3 0.660824 17.981928
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||
|
||
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
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@@@ 1 3 -108.691689442094287
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|
||
|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3589 %
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||
|
||
Double Excitation Contribution : 98.6411 %
|
||
|
||
||T1||/||T2|| : 0.1174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
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+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.043809 |
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| 2 2 | 1 1 | 27 | | 0.066649 |
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| 2 2 | 2 1 | 28 | | -0.024155 |
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| 3 3 | 1 1 | 34 | | 0.066649 |
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| 3 3 | 2 1 | 35 | | -0.024155 |
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| 5 5 | 1 1 | 41 | | -0.030612 |
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+-----------------------------------------------------------------------------+
|
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| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363503 |
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||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363503 |
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||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9306
|
||
|
||
Printed all single excitations greater than 0.023314
|
||
|
||
Printed all double excitations greater than 0.198636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
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||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.1198 %
|
||
|
||
Double Excitation Contribution : 73.8802 %
|
||
|
||
||T1||/||T2|| : 0.5946
|
||
|
||
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 | 14 | | 0.502697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.517347 |
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||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.517347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8877
|
||
|
||
Printed all single excitations greater than 0.102215
|
||
|
||
Printed all double excitations greater than 0.171907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
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|
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Excitation Energy : 17.9819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7477 %
|
||
|
||
Double Excitation Contribution : 15.2523 %
|
||
|
||
||T1||/||T2|| : 2.3572
|
||
|
||
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 | 14 | | 0.908235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106651 |
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| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106651 |
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| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.182970 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.182970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.184117
|
||
|
||
Printed all double excitations greater than 0.078108
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.629722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509274 13.858053
|
||
2 0.630762 17.163897
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.630762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509247 13.857314
|
||
2 0.630735 17.163161
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.721778596758810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3641 %
|
||
|
||
Double Excitation Contribution : 98.6359 %
|
||
|
||
||T1||/||T2|| : 0.1176
|
||
|
||
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 | 14 | | -0.043766 |
|
||
| 2 2 | 1 1 | 27 | | 0.066793 |
|
||
| 2 2 | 2 1 | 28 | | -0.024201 |
|
||
| 3 3 | 1 1 | 34 | | 0.066793 |
|
||
| 3 3 | 2 1 | 35 | | -0.024201 |
|
||
| 5 5 | 1 1 | 41 | | -0.030744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363522 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363522 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9305
|
||
|
||
Printed all single excitations greater than 0.023359
|
||
|
||
Printed all double excitations greater than 0.198631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.6729 %
|
||
|
||
Double Excitation Contribution : 72.3271 %
|
||
|
||
||T1||/||T2|| : 0.6186
|
||
|
||
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 | 14 | | 0.517722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.511166 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.511166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8892
|
||
|
||
Printed all single excitations greater than 0.105210
|
||
|
||
Printed all double excitations greater than 0.170091
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512473 13.945098
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512392 13.942892
|
||
|
||
Converged root to diff. 0.000081 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.840121317663346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3890 %
|
||
|
||
Double Excitation Contribution : 98.6110 %
|
||
|
||
||T1||/||T2|| : 0.1187
|
||
|
||
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 | 14 | | -0.043653 |
|
||
| 2 2 | 1 1 | 27 | | 0.067477 |
|
||
| 2 2 | 2 1 | 28 | | -0.024367 |
|
||
| 3 3 | 1 1 | 34 | | 0.067477 |
|
||
| 3 3 | 2 1 | 35 | | -0.024367 |
|
||
| 5 5 | 1 1 | 41 | | -0.031317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363636 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363636 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.766787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9304
|
||
|
||
Printed all single excitations greater than 0.023571
|
||
|
||
Printed all double excitations greater than 0.198606
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.756598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6145317860 16.7222605391
|
||
2 0.6768775681 18.4187755697
|
||
3 0.7336582581 19.9638567411
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.737981387543826
|
||
@@ 1 2 -108.675635605444782
|
||
@@ 1 3 -108.618854915441958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4334 % / 1.6473 %
|
||
|
||
||T1||/||T2|| : 6.8601
|
||
|
||
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 | 14 | | 0.961495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029135 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029135 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052718 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
|
||
Printed all double excitations greater than 0.028849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.9425 %
|
||
|
||
Double Excitation Contribution (+/-): 64.7830 % / 4.2745 %
|
||
|
||
||T1||/||T2|| : 0.6694
|
||
|
||
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 | 27 | | -0.369708 |
|
||
| 3 3 | 1 1 | 34 | | -0.369708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.777114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9366
|
||
|
||
|
||
Printed all single excitations greater than 0.111252
|
||
|
||
|
||
Printed all double excitations greater than 0.166202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0692 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1303 % / 1.8005 %
|
||
|
||
||T1||/||T2|| : 4.9437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.485475 |
|
||
| 2 2 | 1 1 | 27 | | -0.445177 |
|
||
| 3 3 | 1 1 | 34 | | -0.445177 |
|
||
| 5 5 | 1 1 | 41 | | -0.529710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.126969 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.043260 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.043260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.196030
|
||
|
||
|
||
Printed all double excitations greater than 0.039652
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.733658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614598 16.724068
|
||
2 0.677631 18.439264
|
||
3 0.733846 19.968952
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.733846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614598 16.724069
|
||
2 0.677626 18.439131
|
||
3 0.733845 19.968925
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.618668662078463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4325 % / 1.6442 %
|
||
|
||
||T1||/||T2|| : 6.8668
|
||
|
||
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 | 14 | | 0.961547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029104 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029104 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052655 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.6960 %
|
||
|
||
Double Excitation Contribution (+/-): 64.0701 % / 4.2340 %
|
||
|
||
||T1||/||T2|| : 0.6812
|
||
|
||
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 | 27 | | -0.374339 |
|
||
| 3 3 | 1 1 | 34 | | -0.374339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.772789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
|
||
Printed all single excitations greater than 0.112598
|
||
|
||
|
||
Printed all double excitations greater than 0.165292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0433 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1536 % / 1.8031 %
|
||
|
||
||T1||/||T2|| : 4.9268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.487812 |
|
||
| 2 2 | 1 1 | 27 | | -0.442389 |
|
||
| 3 3 | 1 1 | 34 | | -0.442389 |
|
||
| 5 5 | 1 1 | 41 | | -0.531971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.127860 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.043371 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.043371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.196003
|
||
|
||
|
||
Printed all double excitations greater than 0.039783
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614777 16.728940
|
||
2 0.679416 18.487856
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.679416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614777 16.728943
|
||
2 0.679382 18.486938
|
||
|
||
Converged root to diff. 0.000034 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.673130694361873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4301 % / 1.6340 %
|
||
|
||
||T1||/||T2|| : 6.8882
|
||
|
||
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 | 14 | | 0.961671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028984 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028984 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052444 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.197925
|
||
|
||
|
||
Printed all double excitations greater than 0.028734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.5474 %
|
||
|
||
Double Excitation Contribution (+/-): 62.3160 % / 4.1366 %
|
||
|
||
||T1||/||T2|| : 0.7105
|
||
|
||
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 | 27 | | -0.385462 |
|
||
| 3 3 | 1 1 | 34 | | -0.385462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.762036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
|
||
Printed all single excitations greater than 0.115840
|
||
|
||
|
||
Printed all double excitations greater than 0.163037
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614973 16.734258
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614973 16.734258
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.737540481023814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4276 % / 1.6234 %
|
||
|
||
||T1||/||T2|| : 6.9107
|
||
|
||
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 | 14 | | 0.961791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028852 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028852 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052234 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.197938
|
||
|
||
|
||
Printed all double excitations greater than 0.028642
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.703036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4519358803 12.2978008771
|
||
2 0.6025539911 16.3963281598
|
||
3 0.6474570739 17.6182031984
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.900577293284016
|
||
@@ 2 2 -108.749959182453949
|
||
@@ 2 3 -108.705056099642675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.8730 %
|
||
|
||
Double Excitation Contribution : 40.1270 %
|
||
|
||
||T1||/||T2|| : 1.2215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.760205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.468991 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211177 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.280398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.154755
|
||
|
||
Printed all double excitations greater than 0.126692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3104 %
|
||
|
||
Double Excitation Contribution : 70.6896 %
|
||
|
||
||T1||/||T2|| : 0.6439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.527515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.353454 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.301506 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.646807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.108278
|
||
|
||
Printed all double excitations greater than 0.168154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.9115 %
|
||
|
||
Double Excitation Contribution : 65.0885 %
|
||
|
||
||T1||/||T2|| : 0.7324
|
||
|
||
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 | 15 | | 0.567695 |
|
||
| 6 5 | 1 1 | 31 | | -0.136300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.369102 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.183170 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.643410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.118172
|
||
|
||
Printed all double excitations greater than 0.161355
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452685 12.318180
|
||
2 0.604414 16.446935
|
||
3 0.648946 17.658733
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.648946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452663 12.317586
|
||
2 0.604377 16.445921
|
||
3 0.648911 17.657770
|
||
|
||
Converged root to diff. 0.000035 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.703602039488302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.4206 %
|
||
|
||
Double Excitation Contribution : 39.5794 %
|
||
|
||
||T1||/||T2|| : 1.2355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.763740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.465581 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.209832 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.277638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.155461
|
||
|
||
Printed all double excitations greater than 0.125824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.8760 %
|
||
|
||
Double Excitation Contribution : 71.1240 %
|
||
|
||
||T1||/||T2|| : 0.6372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.523239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.360042 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.298984 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.647543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.107473
|
||
|
||
Printed all double excitations greater than 0.168670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.5173 %
|
||
|
||
Double Excitation Contribution : 60.4827 %
|
||
|
||
||T1||/||T2|| : 0.8083
|
||
|
||
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 | 15 | | 0.608638 |
|
||
| 6 5 | 1 1 | 31 | | -0.129305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.354230 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.174548 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.617991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.125726
|
||
|
||
Printed all double excitations greater than 0.155541
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.604377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453239 12.333271
|
||
2 0.605808 16.484878
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453219 12.332727
|
||
2 0.605773 16.483922
|
||
|
||
Converged root to diff. 0.000035 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.746740182691738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.8350 %
|
||
|
||
Double Excitation Contribution : 39.1650 %
|
||
|
||
||T1||/||T2|| : 1.2463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.766403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462987 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.208839 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.275495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.155994
|
||
|
||
Printed all double excitations greater than 0.125164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5534 %
|
||
|
||
Double Excitation Contribution : 71.4466 %
|
||
|
||
||T1||/||T2|| : 0.6322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.520003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.364959 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.296982 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.648071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.106871
|
||
|
||
Printed all double excitations greater than 0.169052
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455024 12.381837
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.455024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455003 12.381275
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.897509690563524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.1495 %
|
||
|
||
Double Excitation Contribution : 37.8505 %
|
||
|
||
||T1||/||T2|| : 1.2814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.774794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.454644 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.205690 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.268589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.157670
|
||
|
||
Printed all double excitations greater than 0.123046
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.646535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3923084381 10.6752556374
|
||
2 0.5167610294 14.0617829165
|
||
3 0.5697570410 15.5038777498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.960204735502089
|
||
@@ 2 2 -108.835752144155009
|
||
@@ 2 3 -108.782756132550148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2621 % / 4.1670 %
|
||
|
||
||T1||/||T2|| : 4.6452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.960754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049684 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.133096 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.090152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.195521
|
||
|
||
|
||
Printed all double excitations greater than 0.042091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5946 %
|
||
|
||
Double Excitation Contribution (+/-): 20.1963 % / 76.2090 %
|
||
|
||
||T1||/||T2|| : 0.1931
|
||
|
||
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 | 15 | | -0.040581 |
|
||
| 2 1 | 1 2 | 8 | | 0.145687 |
|
||
| 2 1 | 2 2 | 9 | | -0.044753 |
|
||
| 6 5 | 1 1 | 31 | | 0.083043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.584425 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.432674 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.583534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
Printed all single excitations greater than 0.037919
|
||
|
||
|
||
Printed all double excitations greater than 0.196372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.7817 %
|
||
|
||
Double Excitation Contribution (+/-): 34.5818 % / 52.6365 %
|
||
|
||
||T1||/||T2|| : 0.3828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.345184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.568775 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489266 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.495149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.071503
|
||
|
||
|
||
Printed all double excitations greater than 0.186782
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392630 10.684003
|
||
2 0.519576 14.138389
|
||
3 0.572959 15.590999
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.572959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392631 10.684043
|
||
2 0.519466 14.135382
|
||
3 0.572829 15.587481
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.572829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392631 10.684041
|
||
2 0.519470 14.135503
|
||
3 0.572835 15.587623
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.779678535357817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2613 % / 4.0816 %
|
||
|
||
||T1||/||T2|| : 4.6932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.961206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049492 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.131385 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.088597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.195609
|
||
|
||
|
||
Printed all double excitations greater than 0.041680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6594 %
|
||
|
||
Double Excitation Contribution (+/-): 19.9215 % / 76.4191 %
|
||
|
||
||T1||/||T2|| : 0.1949
|
||
|
||
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 | 15 | | -0.042039 |
|
||
| 2 1 | 1 2 | 8 | | 0.147737 |
|
||
| 2 1 | 2 2 | 9 | | -0.044909 |
|
||
| 6 5 | 1 1 | 31 | | 0.082385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583986 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.429614 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.586304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.038259
|
||
|
||
|
||
Printed all double excitations greater than 0.196306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.3700 %
|
||
|
||
Double Excitation Contribution (+/-): 34.8190 % / 52.8111 %
|
||
|
||
||T1||/||T2|| : 0.3757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.339174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.570593 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.492869 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.493293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.070342
|
||
|
||
|
||
Printed all double excitations greater than 0.187222
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392832 10.689500
|
||
2 0.521334 14.186217
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392835 10.689582
|
||
2 0.521272 14.184535
|
||
|
||
Converged root to diff. 0.000062 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.831241102278426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 4.0269 %
|
||
|
||
||T1||/||T2|| : 4.7245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.961493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049397 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.130274 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.087555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.195665
|
||
|
||
|
||
Printed all double excitations greater than 0.041415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6997 %
|
||
|
||
Double Excitation Contribution (+/-): 19.7402 % / 76.5601 %
|
||
|
||
||T1||/||T2|| : 0.1960
|
||
|
||
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 | 15 | | -0.043007 |
|
||
| 2 1 | 1 2 | 8 | | 0.149028 |
|
||
| 2 1 | 2 2 | 9 | | -0.045034 |
|
||
| 6 5 | 1 1 | 31 | | 0.081855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583809 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.427587 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.588081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.038469
|
||
|
||
|
||
Printed all double excitations greater than 0.196265
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.392835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393319 10.702765
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.393319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393320 10.702784
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.959193099260631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2602 % / 3.9071 %
|
||
|
||
||T1||/||T2|| : 4.7954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.962123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049090 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.127810 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.085317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
|
||
Printed all double excitations greater than 0.040828
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.703036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4519358803 12.2978008771
|
||
2 0.6025539911 16.3963281598
|
||
3 0.6474570739 17.6182031984
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.900577293284016
|
||
@@ 3 2 -108.749959182453935
|
||
@@ 3 3 -108.705056099642675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.8730 %
|
||
|
||
Double Excitation Contribution : 40.1270 %
|
||
|
||
||T1||/||T2|| : 1.2215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.760205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211177 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.468991 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.280398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.154755
|
||
|
||
Printed all double excitations greater than 0.126692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3104 %
|
||
|
||
Double Excitation Contribution : 70.6896 %
|
||
|
||
||T1||/||T2|| : 0.6439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.527515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.353454 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.646807 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.301506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.108278
|
||
|
||
Printed all double excitations greater than 0.168154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.9115 %
|
||
|
||
Double Excitation Contribution : 65.0885 %
|
||
|
||
||T1||/||T2|| : 0.7324
|
||
|
||
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 | 18 | | 0.567695 |
|
||
| 7 5 | 1 1 | 31 | | -0.136300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.183170 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.369102 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.643410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.118172
|
||
|
||
Printed all double excitations greater than 0.161355
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452685 12.318180
|
||
2 0.604414 16.446935
|
||
3 0.648946 17.658733
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.648946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452663 12.317586
|
||
2 0.604377 16.445921
|
||
3 0.648911 17.657770
|
||
|
||
Converged root to diff. 0.000035 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.703602039488302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.4206 %
|
||
|
||
Double Excitation Contribution : 39.5794 %
|
||
|
||
||T1||/||T2|| : 1.2355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.763740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.209832 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.465581 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.277638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.155461
|
||
|
||
Printed all double excitations greater than 0.125824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.8760 %
|
||
|
||
Double Excitation Contribution : 71.1240 %
|
||
|
||
||T1||/||T2|| : 0.6372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.523239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.360042 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.647543 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.298984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.107473
|
||
|
||
Printed all double excitations greater than 0.168670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.5173 %
|
||
|
||
Double Excitation Contribution : 60.4827 %
|
||
|
||
||T1||/||T2|| : 0.8083
|
||
|
||
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 | 18 | | 0.608638 |
|
||
| 7 5 | 1 1 | 31 | | -0.129305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.174548 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.354230 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.617991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.125726
|
||
|
||
Printed all double excitations greater than 0.155541
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.604377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453239 12.333271
|
||
2 0.605808 16.484878
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453219 12.332727
|
||
2 0.605773 16.483922
|
||
|
||
Converged root to diff. 0.000035 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.746740182691738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.8350 %
|
||
|
||
Double Excitation Contribution : 39.1650 %
|
||
|
||
||T1||/||T2|| : 1.2463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.766403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.208839 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.462987 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.275495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.155994
|
||
|
||
Printed all double excitations greater than 0.125164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5534 %
|
||
|
||
Double Excitation Contribution : 71.4466 %
|
||
|
||
||T1||/||T2|| : 0.6322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.520003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.364959 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.648071 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.296982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.106871
|
||
|
||
Printed all double excitations greater than 0.169052
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455024 12.381837
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.455024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455003 12.381275
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.897509690563538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.1495 %
|
||
|
||
Double Excitation Contribution : 37.8505 %
|
||
|
||
||T1||/||T2|| : 1.2814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.774794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.205690 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.454644 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.268589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.157670
|
||
|
||
Printed all double excitations greater than 0.123046
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.646535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3923084381 10.6752556374
|
||
2 0.5167610294 14.0617829165
|
||
3 0.5697570410 15.5038777498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.960204735502103
|
||
@@ 3 2 -108.835752144155009
|
||
@@ 3 3 -108.782756132550148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2621 % / 4.1670 %
|
||
|
||
||T1||/||T2|| : 4.6452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.960754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.133096 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049684 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.090152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.195521
|
||
|
||
|
||
Printed all double excitations greater than 0.042091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5946 %
|
||
|
||
Double Excitation Contribution (+/-): 20.1963 % / 76.2090 %
|
||
|
||
||T1||/||T2|| : 0.1931
|
||
|
||
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 | 18 | | -0.040581 |
|
||
| 3 1 | 1 2 | 8 | | 0.145687 |
|
||
| 3 1 | 2 2 | 9 | | -0.044753 |
|
||
| 7 5 | 1 1 | 31 | | 0.083043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.584425 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.432674 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.583534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
Printed all single excitations greater than 0.037919
|
||
|
||
|
||
Printed all double excitations greater than 0.196372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.7817 %
|
||
|
||
Double Excitation Contribution (+/-): 34.5818 % / 52.6365 %
|
||
|
||
||T1||/||T2|| : 0.3828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.345184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.489266 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.568775 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.495149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.071503
|
||
|
||
|
||
Printed all double excitations greater than 0.186782
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392630 10.684003
|
||
2 0.519576 14.138389
|
||
3 0.572959 15.590999
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.572959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392631 10.684043
|
||
2 0.519466 14.135382
|
||
3 0.572829 15.587481
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.572829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392631 10.684041
|
||
2 0.519470 14.135503
|
||
3 0.572835 15.587623
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.779678535357817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2613 % / 4.0816 %
|
||
|
||
||T1||/||T2|| : 4.6932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.961206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.131385 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049492 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.088597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.195609
|
||
|
||
|
||
Printed all double excitations greater than 0.041680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6594 %
|
||
|
||
Double Excitation Contribution (+/-): 19.9215 % / 76.4191 %
|
||
|
||
||T1||/||T2|| : 0.1949
|
||
|
||
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 | 18 | | -0.042039 |
|
||
| 3 1 | 1 2 | 8 | | 0.147737 |
|
||
| 3 1 | 2 2 | 9 | | -0.044909 |
|
||
| 7 5 | 1 1 | 31 | | 0.082385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583986 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.429614 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.586304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.038259
|
||
|
||
|
||
Printed all double excitations greater than 0.196306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.3700 %
|
||
|
||
Double Excitation Contribution (+/-): 34.8190 % / 52.8111 %
|
||
|
||
||T1||/||T2|| : 0.3757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.339174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.492869 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.570593 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.493293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.070342
|
||
|
||
|
||
Printed all double excitations greater than 0.187222
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392832 10.689500
|
||
2 0.521334 14.186217
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.392835 10.689582
|
||
2 0.521272 14.184535
|
||
|
||
Converged root to diff. 0.000062 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.831241102278426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2611 % / 4.0269 %
|
||
|
||
||T1||/||T2|| : 4.7245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.961493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.130274 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049397 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.087555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.195665
|
||
|
||
|
||
Printed all double excitations greater than 0.041415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6997 %
|
||
|
||
Double Excitation Contribution (+/-): 19.7402 % / 76.5601 %
|
||
|
||
||T1||/||T2|| : 0.1960
|
||
|
||
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 | 18 | | -0.043007 |
|
||
| 3 1 | 1 2 | 8 | | 0.149028 |
|
||
| 3 1 | 2 2 | 9 | | -0.045034 |
|
||
| 7 5 | 1 1 | 31 | | 0.081855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583809 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.427587 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.588081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.038469
|
||
|
||
|
||
Printed all double excitations greater than 0.196265
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.392835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393319 10.702765
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.393319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393320 10.702784
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.959193099260631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2602 % / 3.9071 %
|
||
|
||
||T1||/||T2|| : 4.7954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.962123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.127810 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049090 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.085317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
|
||
Printed all double excitations greater than 0.040828
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5780646152 15.7299383434
|
||
2 0.6057608179 16.4835903552
|
||
3 0.6487821063 17.6542591639
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.774448558345753
|
||
@@ 4 2 -108.746752355681977
|
||
@@ 4 3 -108.703731067250175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0201 %
|
||
|
||
Double Excitation Contribution : 99.9799 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.010030 |
|
||
| 3 2 | 5 1 | 11 | | -0.010030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485138 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485138 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485138 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.002837
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3893 %
|
||
|
||
Double Excitation Contribution : 99.6107 %
|
||
|
||
||T1||/||T2|| : 0.0625
|
||
|
||
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 | 14 | | 0.022804 |
|
||
| 3 2 | 1 1 | 7 | | 0.022804 |
|
||
| 4 1 | 1 2 | 4 | | 0.047830 |
|
||
| 8 5 | 1 1 | 21 | | -0.013831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.213652 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.905797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9325
|
||
|
||
Printed all single excitations greater than 0.012479
|
||
|
||
Printed all double excitations greater than 0.199610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6147 %
|
||
|
||
Double Excitation Contribution : 99.3853 %
|
||
|
||
||T1||/||T2|| : 0.0786
|
||
|
||
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 | 14 | | 0.052751 |
|
||
| 3 2 | 1 1 | 7 | | 0.052751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.515734 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.428441 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.515733 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.428441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.015681
|
||
|
||
Printed all double excitations greater than 0.199384
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.648782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580096 15.785203
|
||
2 0.609240 16.578259
|
||
3 0.651145 17.718569
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580036 15.783580
|
||
2 0.609139 16.575511
|
||
3 0.651076 17.716689
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.701436829414519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0202 %
|
||
|
||
Double Excitation Contribution : 99.9798 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.010045 |
|
||
| 3 2 | 5 1 | 11 | | -0.010045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485083 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485083 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485083 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.002841
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4065 %
|
||
|
||
Double Excitation Contribution : 99.5935 %
|
||
|
||
||T1||/||T2|| : 0.0639
|
||
|
||
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 | 14 | | 0.023948 |
|
||
| 3 2 | 1 1 | 7 | | 0.023948 |
|
||
| 4 1 | 1 2 | 4 | | 0.048329 |
|
||
| 8 5 | 1 1 | 21 | | -0.014145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.217704 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.905739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
Printed all single excitations greater than 0.012751
|
||
|
||
Printed all double excitations greater than 0.199593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6942 %
|
||
|
||
Double Excitation Contribution : 99.3058 %
|
||
|
||
||T1||/||T2|| : 0.0836
|
||
|
||
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 | 14 | | 0.056264 |
|
||
| 3 2 | 1 1 | 7 | | 0.056264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.520605 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.424068 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.520605 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.424068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.016664
|
||
|
||
Printed all double excitations greater than 0.199305
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.609139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581081 15.812027
|
||
2 0.610903 16.623517
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.610903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581038 15.810844
|
||
2 0.610830 16.621527
|
||
|
||
Converged root to diff. 0.000073 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.741683282385154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0202 %
|
||
|
||
Double Excitation Contribution : 99.9798 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.010049 |
|
||
| 3 2 | 5 1 | 11 | | -0.010049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485057 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485057 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485057 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.002842
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4160 %
|
||
|
||
Double Excitation Contribution : 99.5840 %
|
||
|
||
||T1||/||T2|| : 0.0646
|
||
|
||
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 | 14 | | 0.024593 |
|
||
| 3 2 | 1 1 | 7 | | 0.024593 |
|
||
| 4 1 | 1 2 | 4 | | 0.048573 |
|
||
| 8 5 | 1 1 | 21 | | -0.014293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.219610 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.905744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9340
|
||
|
||
Printed all single excitations greater than 0.012899
|
||
|
||
Printed all double excitations greater than 0.199584
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581766 15.830656
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581748 15.830176
|
||
|
||
Converged root to diff. 0.000018 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.770764873769608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0202 %
|
||
|
||
Double Excitation Contribution : 99.9798 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.010047 |
|
||
| 3 2 | 5 1 | 11 | | -0.010047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485044 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485044 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485044 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.002842
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.700232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5102789561 13.8853967292
|
||
2 0.5599274334 15.2364005188
|
||
3 0.5873184967 15.9817492671
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.842234217463883
|
||
@@ 4 2 -108.792585740224865
|
||
@@ 4 3 -108.765194676889848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0771 % / 99.3893 %
|
||
|
||
||T1||/||T2|| : 0.0732
|
||
|
||
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 | 14 | | -0.048749 |
|
||
| 3 2 | 1 1 | 7 | | -0.048749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489635 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471861 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489635 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.014609
|
||
|
||
|
||
Printed all double excitations greater than 0.199466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2563 % / 98.2342 %
|
||
|
||
||T1||/||T2|| : 0.1238
|
||
|
||
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 | 14 | | 0.083886 |
|
||
| 3 2 | 1 1 | 7 | | -0.083886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.345294 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.447823 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.447706 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.447823 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.447706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.024572
|
||
|
||
|
||
Printed all double excitations greater than 0.198485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5923 % / 98.4752 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
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 | 14 | | 0.064416 |
|
||
| 2 3 | 2 1 | 15 | | -0.021254 |
|
||
| 3 2 | 1 1 | 7 | | -0.064416 |
|
||
| 3 2 | 2 1 | 8 | | 0.021254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.272610 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.823399 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.249717 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.249717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
|
||
Printed all single excitations greater than 0.019314
|
||
|
||
|
||
Printed all double excitations greater than 0.199065
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.587318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513303 13.967690
|
||
2 0.563945 15.345724
|
||
3 0.591480 16.094993
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513197 13.964791
|
||
2 0.563805 15.341908
|
||
3 0.591332 16.090973
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513200 13.964895
|
||
2 0.563810 15.342043
|
||
3 0.591338 16.091116
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.761175519845281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0771 % / 99.3796 %
|
||
|
||
||T1||/||T2|| : 0.0739
|
||
|
||
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 | 14 | | -0.049233 |
|
||
| 3 2 | 1 1 | 7 | | -0.049233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489572 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471730 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489572 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.014742
|
||
|
||
|
||
Printed all double excitations greater than 0.199456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2489 % / 98.1313 %
|
||
|
||
||T1||/||T2|| : 0.1283
|
||
|
||
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 | 14 | | 0.086891 |
|
||
| 3 2 | 1 1 | 7 | | -0.086891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.317529 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.454928 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.450000 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.454928 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.450000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.025454
|
||
|
||
|
||
Printed all double excitations greater than 0.198374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6040 % / 98.4940 %
|
||
|
||
||T1||/||T2|| : 0.0954
|
||
|
||
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 | 14 | | 0.063405 |
|
||
| 2 3 | 2 1 | 15 | | -0.020769 |
|
||
| 3 2 | 1 1 | 7 | | -0.063405 |
|
||
| 3 2 | 2 1 | 8 | | 0.020769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.275056 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.835986 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.235534 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.235534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
|
||
Printed all single excitations greater than 0.018994
|
||
|
||
|
||
Printed all double excitations greater than 0.199096
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.563810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513908 13.984137
|
||
2 0.564731 15.367101
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.564731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513884 13.983499
|
||
2 0.564701 15.366298
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.787812082663081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0771 % / 99.3774 %
|
||
|
||
||T1||/||T2|| : 0.0741
|
||
|
||
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 | 14 | | -0.049340 |
|
||
| 3 2 | 1 1 | 7 | | -0.049340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489567 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471693 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489567 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.014771
|
||
|
||
|
||
Printed all double excitations greater than 0.199454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2473 % / 98.1073 %
|
||
|
||
||T1||/||T2|| : 0.1293
|
||
|
||
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 | 14 | | 0.087570 |
|
||
| 3 2 | 1 1 | 7 | | -0.087570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.311126 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.456475 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.450477 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.456475 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.450477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.025654
|
||
|
||
|
||
Printed all double excitations greater than 0.198348
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515161 14.018237
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.515161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515129 14.017378
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.837383979487313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0771 % / 99.3737 %
|
||
|
||
||T1||/||T2|| : 0.0743
|
||
|
||
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 | 14 | | -0.049523 |
|
||
| 3 2 | 1 1 | 7 | | -0.049523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489548 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471634 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489548 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.014822
|
||
|
||
|
||
Printed all double excitations greater than 0.199450
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.662834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3034179227 8.2564216702
|
||
2 0.4716580325 12.8344679387
|
||
3 0.6544778979 17.8092495356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.049095250903846
|
||
@@ 5 2 -108.880855141057168
|
||
@@ 5 3 -108.698035275720542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8658 %
|
||
|
||
Double Excitation Contribution : 4.1342 %
|
||
|
||
||T1||/||T2|| : 4.8154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.685759 |
|
||
| 7 3 | 1 1 | 37 | | 0.685759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.067782 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052591 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067782 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195822
|
||
|
||
Printed all double excitations greater than 0.040666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2699 %
|
||
|
||
Double Excitation Contribution : 3.7301 %
|
||
|
||
||T1||/||T2|| : 5.0802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 16 | | -0.213524 |
|
||
| 6 2 | 1 1 | 29 | | 0.648935 |
|
||
| 7 3 | 1 1 | 37 | | 0.648935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047073 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054594 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.047073 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.054594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.196234
|
||
|
||
Printed all double excitations greater than 0.038627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0748 %
|
||
|
||
Double Excitation Contribution : 7.9252 %
|
||
|
||
||T1||/||T2|| : 3.4085
|
||
|
||
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 | 15 | | 0.934140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.066941 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.073300 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.097384 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.097384 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058484 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057719 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058484 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.191911
|
||
|
||
Printed all double excitations greater than 0.056303
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.654478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303512 8.258994
|
||
2 0.471916 12.841490
|
||
3 0.654509 17.810088
|
||
|
||
Converged root to diff. -0.000031 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.698004450299834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8667 %
|
||
|
||
Double Excitation Contribution : 4.1333 %
|
||
|
||
||T1||/||T2|| : 4.8160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.685758 |
|
||
| 7 3 | 1 1 | 37 | | 0.685758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.067749 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052570 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067749 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195823
|
||
|
||
Printed all double excitations greater than 0.040661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2698 %
|
||
|
||
Double Excitation Contribution : 3.7302 %
|
||
|
||
||T1||/||T2|| : 5.0802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 16 | | -0.213676 |
|
||
| 6 2 | 1 1 | 29 | | 0.648862 |
|
||
| 7 3 | 1 1 | 37 | | 0.648862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047040 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054586 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.047040 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.054586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.196234
|
||
|
||
Printed all double excitations greater than 0.038627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0805 %
|
||
|
||
Double Excitation Contribution : 7.9195 %
|
||
|
||
||T1||/||T2|| : 3.4099
|
||
|
||
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 | 15 | | 0.934164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.066909 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.073269 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.097335 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.097335 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058454 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057701 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058454 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.191917
|
||
|
||
Printed all double excitations greater than 0.056283
|
||
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= 0.471916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.305402 8.310402
|
||
2 0.476894 12.976954
|
||
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= 0.476894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.305356 8.309168
|
||
2 0.476774 12.973675
|
||
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= 0.476774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.305357 8.309198
|
||
2 0.476777 12.973750
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.875736616169775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8957 %
|
||
|
||
Double Excitation Contribution : 4.1043 %
|
||
|
||
||T1||/||T2|| : 4.8337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.685788 |
|
||
| 7 3 | 1 1 | 37 | | 0.685788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.040959 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.040959 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.066641 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052223 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.066641 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195853
|
||
|
||
Printed all double excitations greater than 0.040518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2661 %
|
||
|
||
Double Excitation Contribution : 3.7339 %
|
||
|
||
||T1||/||T2|| : 5.0775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 16 | | -0.216955 |
|
||
| 6 2 | 1 1 | 29 | | 0.647318 |
|
||
| 7 3 | 1 1 | 37 | | 0.647318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.046300 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054375 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.046300 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.054375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
Printed all single excitations greater than 0.196231
|
||
|
||
Printed all double excitations greater than 0.038647
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.305357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.306872 8.350399
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.306872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.306860 8.350074
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.045653576687457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9187 %
|
||
|
||
Double Excitation Contribution : 4.0813 %
|
||
|
||
||T1||/||T2|| : 4.8479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.685814 |
|
||
| 7 3 | 1 1 | 37 | | 0.685814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.041279 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.041279 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.065790 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.051953 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.065790 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195876
|
||
|
||
Printed all double excitations greater than 0.040404
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2026601363 5.5146628334
|
||
2 0.2482306901 6.7547006812
|
||
3 0.6119064863 16.6508224993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.149853037262830
|
||
@@ 5 2 -109.104282483475288
|
||
@@ 5 3 -108.740606687279296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1626 % / 0.4834 %
|
||
|
||
||T1||/||T2|| : 12.4014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.690867 |
|
||
| 7 3 | 1 1 | 37 | | 0.690867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003958 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003958 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004305 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005055 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004005 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004005 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004305 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005055 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008851 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003457 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003404 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005508 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003426 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004441 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003230 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005287 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004325 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005289 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011438 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003426 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004441 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003230 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005287 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004325 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005289 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003347 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004048 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008851 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010414 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003457 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003233 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009306 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004554 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011438 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005508 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003404 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003938 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003749 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003938 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003749 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003789 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003687 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005764 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003813 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007330 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003321 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007330 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003276 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011683 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003268 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003879 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011683 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003879 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003398 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005422 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003881 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004470 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003286 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005435 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005662 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004564 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003216 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003965 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012100 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012478 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004632 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004409 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005878 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008257 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012100 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003216 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008169 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003965 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003481 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005060 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003789 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003687 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005764 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011683 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003286 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005435 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007330 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003321 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003276 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003879 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003813 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003268 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003879 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005422 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003881 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003398 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004470 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007330 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003216 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012100 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003965 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005662 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004564 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003216 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008169 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003965 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012478 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004409 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005878 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008257 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012100 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004632 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003481 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005060 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003426 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003426 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004048 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010414 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003233 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009306 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004554 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.003215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.5754 %
|
||
|
||
||T1||/||T2|| : 12.0427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.693810 |
|
||
| 7 3 | 1 1 | 37 | | -0.693810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004054 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004054 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004163 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004988 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003950 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003950 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004163 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004988 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007444 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014001 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004134 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003999 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003596 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012521 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003714 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005430 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003691 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003350 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003487 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005141 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004369 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005204 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010964 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003910 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003818 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003350 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003487 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005141 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004369 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005204 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003691 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003910 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003818 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006389 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007444 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004824 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014001 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004134 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012521 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003714 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005430 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.010964 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005256 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003999 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003596 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003470 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003477 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003470 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003477 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003876 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003689 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005627 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003780 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007009 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003332 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011861 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003949 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004297 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003618 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004929 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003998 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004493 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003675 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005285 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005494 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004393 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003933 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003915 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004134 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011920 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004320 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012792 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004635 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004910 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004241 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006106 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008505 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003386 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004154 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005008 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003876 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003689 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005627 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004297 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003675 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005285 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007009 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003332 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003780 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011861 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003949 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004929 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003998 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003618 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004493 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003386 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004154 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005494 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004910 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004393 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004134 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003933 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004320 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003915 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012792 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004241 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006106 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008505 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011920 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004635 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005008 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005245 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006661 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004005 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.006257 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004919 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004856 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007358 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003622 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005245 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006661 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004005 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006389 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.006257 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004824 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003622 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004919 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004856 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.003310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3834 % / 2.6981 %
|
||
|
||
||T1||/||T2|| : 5.6082
|
||
|
||
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 | 15 | | 0.941026 |
|
||
| 5 1 | 3 2 | 17 | | 0.200393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048857 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048857 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.068311 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.068311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.196894
|
||
|
||
|
||
Printed all double excitations greater than 0.035108
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202692 5.515520
|
||
2 0.248287 6.756232
|
||
3 0.611930 16.651463
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.740583140011367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1626 % / 0.4834 %
|
||
|
||
||T1||/||T2|| : 12.4015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.690867 |
|
||
| 7 3 | 1 1 | 37 | | 0.690867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003958 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003958 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004305 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005055 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004005 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004005 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004305 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005055 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008851 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003457 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003404 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005508 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003426 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004441 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003231 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005287 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004325 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005289 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011438 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003426 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004441 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003231 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005287 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004325 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005289 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003347 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004048 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008851 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010414 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003457 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003233 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009306 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004554 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011438 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005508 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003404 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003938 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003749 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003938 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003749 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003789 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003687 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005764 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003813 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007330 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003321 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007330 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003276 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011683 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003268 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003879 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011683 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003879 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003398 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005421 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003881 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004470 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003286 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005435 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005662 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004564 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003216 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003965 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012100 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012477 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004632 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004409 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005878 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008257 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012100 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003216 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008169 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003965 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003481 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005060 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003789 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003687 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005764 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011683 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003286 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005435 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007330 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003321 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003276 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003879 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003813 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003268 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003879 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005421 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003881 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003398 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004470 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007330 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003216 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012100 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003965 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005662 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004564 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003216 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008169 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003965 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012477 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004409 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005878 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008257 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012100 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004632 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003481 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005060 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003426 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003426 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004048 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010414 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003233 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009306 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004554 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.003215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.5754 %
|
||
|
||
||T1||/||T2|| : 12.0427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.693810 |
|
||
| 7 3 | 1 1 | 37 | | -0.693810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004054 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004054 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004163 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004988 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003950 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003950 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004163 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004988 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007444 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014001 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004134 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003999 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003596 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012521 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003714 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005430 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003691 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003350 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003487 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005141 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004369 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005204 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010964 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003910 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003818 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003350 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003487 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005141 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004369 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005204 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003691 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003910 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003818 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006389 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007444 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004824 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014001 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004134 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012521 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003714 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005430 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.010964 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005256 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003999 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003596 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003470 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003477 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003470 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003477 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003876 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003689 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005627 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003780 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007009 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003332 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011861 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003949 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004297 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003618 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004929 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003998 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004493 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003675 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005285 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005494 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004393 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003933 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003915 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004134 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011920 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004320 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012792 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004635 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004910 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004241 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006106 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008505 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003386 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004154 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005008 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003876 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003689 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005627 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004297 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003675 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005285 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007009 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003332 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003780 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011861 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003949 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004929 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003998 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003618 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004493 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003386 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004154 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005494 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004910 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004393 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004134 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003933 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004320 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003915 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012792 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004241 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006106 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008505 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011920 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004635 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005008 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005245 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006661 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004005 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.006257 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004919 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004856 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007358 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003622 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005245 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006661 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004005 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006389 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.006257 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004824 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003622 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004919 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004856 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.003310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3831 % / 2.6965 %
|
||
|
||
||T1||/||T2|| : 5.6099
|
||
|
||
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 | 15 | | 0.941045 |
|
||
| 5 1 | 3 2 | 17 | | 0.200387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048837 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048837 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.068293 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.068293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.196896
|
||
|
||
|
||
Printed all double excitations greater than 0.035098
|
||
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= 0.248287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204141 5.554952
|
||
2 0.250674 6.821195
|
||
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= 0.250674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204134 5.554759
|
||
2 0.250662 6.820860
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.101851186108760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1617 % / 0.4783 %
|
||
|
||
||T1||/||T2|| : 12.4601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.690719 |
|
||
| 7 3 | 1 1 | 37 | | 0.690719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003228 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003968 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003968 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003228 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004310 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005054 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004001 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004001 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004310 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005054 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008703 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003407 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003348 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005484 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003417 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004312 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005241 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004284 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005245 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011300 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003417 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004312 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005241 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004284 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005245 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003322 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004135 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008703 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010460 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003407 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003274 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009205 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004523 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011300 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005484 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003348 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003956 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003767 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003956 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003767 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003784 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003678 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005752 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003782 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007292 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003320 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007292 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003273 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011635 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003258 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003873 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011635 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003873 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003386 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005372 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003843 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004464 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003270 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005371 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005664 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004564 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003215 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003960 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012055 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012319 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004590 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004295 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005785 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008174 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012055 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003215 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008142 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003960 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003490 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005051 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003784 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003678 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005752 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011635 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003270 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005371 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007292 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003320 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003273 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003873 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003782 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011635 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003258 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003873 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005372 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003843 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003386 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004464 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007292 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003215 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012055 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003960 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005664 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004564 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003215 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008142 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003960 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012319 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004295 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005785 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008174 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012055 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004590 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003490 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005051 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003417 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003417 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004135 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010460 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003274 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009205 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004523 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.003200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1080 % / 0.5728 %
|
||
|
||
||T1||/||T2|| : 12.0789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.693681 |
|
||
| 7 3 | 1 1 | 37 | | -0.693681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004068 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004068 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004173 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004999 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003955 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003955 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004173 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004999 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007675 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014195 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004243 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003938 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003518 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012439 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003722 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005407 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005222 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003691 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003343 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003386 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005095 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004330 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005158 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010822 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003885 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003801 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003343 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003386 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005095 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004330 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005158 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003691 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003885 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003801 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006219 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007675 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004754 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014195 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004243 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012439 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003722 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005407 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.010822 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005222 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003938 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003518 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003489 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003496 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003489 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003496 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003873 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003682 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005618 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003755 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006968 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003334 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011809 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003944 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004289 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003607 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004895 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003961 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004490 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003655 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005237 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005503 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004398 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003923 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003909 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004132 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011865 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004308 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012658 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004601 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004902 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004107 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006021 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008434 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003391 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004147 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004995 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003873 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003682 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005618 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004289 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003655 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005237 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.006968 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003334 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003755 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011809 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003944 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004895 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003961 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003607 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004490 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003391 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004147 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005503 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004902 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004398 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004132 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003923 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004308 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003909 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012658 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004107 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006021 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008434 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011865 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004601 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004995 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005227 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006634 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.003980 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.006194 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004916 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004835 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007327 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003590 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005227 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006634 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.003980 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006219 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.006194 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004754 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003590 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004916 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004835 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.003300
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204298 5.559220
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204297 5.559207
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.148216058496843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 0.4777 %
|
||
|
||
||T1||/||T2|| : 12.4677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.690711 |
|
||
| 7 3 | 1 1 | 37 | | 0.690711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003228 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003967 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003967 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003228 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004307 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005053 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004001 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004001 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004307 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005053 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008685 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003402 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003345 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005479 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003415 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004300 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005235 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004278 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005238 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011282 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003415 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004300 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005235 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004278 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005238 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003317 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004139 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008685 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010463 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003402 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003278 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009188 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004517 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011282 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005479 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003345 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003956 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003770 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003956 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003770 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003782 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003677 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005750 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003778 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007288 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003321 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007288 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003273 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011628 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003258 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003873 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011628 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003873 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003383 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005366 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003840 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004463 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003267 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005365 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005665 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004563 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003214 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003959 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012050 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012305 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004586 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004287 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005778 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008168 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012050 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003214 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008137 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003959 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003492 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005049 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003782 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003677 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005750 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011628 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003267 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005365 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007288 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003321 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003273 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003873 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003778 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011628 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003258 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003873 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005366 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003840 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003383 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004463 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007288 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003214 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012050 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003959 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005665 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004563 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003214 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008137 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003959 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012305 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004287 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005778 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008168 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012050 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004586 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003492 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005049 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003415 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003415 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004139 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010463 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003278 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009188 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004517 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.003198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.809390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2889710168 7.8633013631
|
||
2 0.6676137935 18.1666954391
|
||
3 0.7356442958 20.0178995757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.063542156805255
|
||
@@ 6 2 -108.684899380070831
|
||
@@ 6 3 -108.616868877753362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3858 %
|
||
|
||
Double Excitation Contribution : 7.6142 %
|
||
|
||
||T1||/||T2|| : 3.4833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.949254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.058062 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166696 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104485 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.192235
|
||
|
||
Printed all double excitations greater than 0.055188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2498 %
|
||
|
||
Double Excitation Contribution : 9.7502 %
|
||
|
||
||T1||/||T2|| : 3.0424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.913443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.171582 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.071085 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085151 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.066002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.190000
|
||
|
||
Printed all double excitations greater than 0.062451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6105 %
|
||
|
||
Double Excitation Contribution : 69.3895 %
|
||
|
||
||T1||/||T2|| : 0.6642
|
||
|
||
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 | 34 | | -0.124608 |
|
||
| 5 2 | 1 1 | 17 | | 0.227337 |
|
||
| 6 1 | 1 1 | 1 | | -0.460723 |
|
||
| 6 1 | 1 2 | 9 | | 0.123634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.588863 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.198232 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.483901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.110654
|
||
|
||
Printed all double excitations greater than 0.166601
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.735644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289304 7.872350
|
||
2 0.668431 18.188931
|
||
3 0.738170 20.086618
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.738170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289293 7.872073
|
||
2 0.668403 18.188163
|
||
3 0.738088 20.084383
|
||
|
||
Converged root to diff. 0.000082 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.614425658884258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4436 %
|
||
|
||
Double Excitation Contribution : 7.5564 %
|
||
|
||
||T1||/||T2|| : 3.4977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.949551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057885 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165931 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103939 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.192295
|
||
|
||
Printed all double excitations greater than 0.054978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4463 %
|
||
|
||
Double Excitation Contribution : 9.5537 %
|
||
|
||
||T1||/||T2|| : 3.0769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.914795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.167798 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.070983 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.084853 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
Printed all single excitations greater than 0.190206
|
||
|
||
Printed all double excitations greater than 0.061818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.8634 %
|
||
|
||
Double Excitation Contribution : 69.1366 %
|
||
|
||
||T1||/||T2|| : 0.6681
|
||
|
||
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 | 34 | | -0.125756 |
|
||
| 5 2 | 1 1 | 17 | | 0.223102 |
|
||
| 6 1 | 1 1 | 1 | | -0.464922 |
|
||
| 6 1 | 1 2 | 9 | | 0.123461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.587966 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.197370 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.482715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.111110
|
||
|
||
Printed all double excitations greater than 0.166297
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.668403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289596 7.880315
|
||
2 0.669124 18.207778
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289593 7.880240
|
||
2 0.669117 18.207593
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.683396414933199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4957 %
|
||
|
||
Double Excitation Contribution : 7.5043 %
|
||
|
||
||T1||/||T2|| : 3.5108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.949818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057736 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165231 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103450 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.192349
|
||
|
||
Printed all double excitations greater than 0.054788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6144 %
|
||
|
||
Double Excitation Contribution : 9.3856 %
|
||
|
||
||T1||/||T2|| : 3.1072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.915973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.164522 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.070887 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.084521 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
Printed all single excitations greater than 0.190383
|
||
|
||
Printed all double excitations greater than 0.061272
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291075 7.920547
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291070 7.920424
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.061442955496773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7278 %
|
||
|
||
Double Excitation Contribution : 7.2722 %
|
||
|
||
||T1||/||T2|| : 3.5708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.951012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057028 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162133 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101234 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.192591
|
||
|
||
Printed all double excitations greater than 0.053934
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2427219386 6.6047999277
|
||
2 0.6399800669 17.4147434860
|
||
3 0.6853595292 18.6495814714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.109791234973798
|
||
@@ 6 2 -108.712533106723725
|
||
@@ 6 3 -108.667153644368895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2967 % / 1.3179 %
|
||
|
||
||T1||/||T2|| : 7.8060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.977631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034489 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060893 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032224 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
|
||
Printed all double excitations greater than 0.025414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3116 % / 2.2264 %
|
||
|
||
||T1||/||T2|| : 6.1968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.922242 |
|
||
| 5 2 | 3 1 | 19 | | 0.258933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.086121 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.055616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197446
|
||
|
||
|
||
Printed all double excitations greater than 0.031863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.0302 %
|
||
|
||
Double Excitation Contribution (+/-): 15.3465 % / 67.6233 %
|
||
|
||
||T1||/||T2|| : 0.4531
|
||
|
||
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 | 34 | | 0.160558 |
|
||
| 5 2 | 1 1 | 17 | | 0.194543 |
|
||
| 6 1 | 1 1 | 1 | | -0.298694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.496894 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.374994 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.594452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.082535
|
||
|
||
|
||
Printed all double excitations greater than 0.182176
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.685360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243189 6.617509
|
||
2 0.640955 17.441284
|
||
3 0.689004 18.748758
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.689004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243179 6.617237
|
||
2 0.640929 17.440552
|
||
3 0.688876 18.745270
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.688876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243179 6.617246
|
||
2 0.640929 17.440578
|
||
3 0.688880 18.745385
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.663632929662455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2946 % / 1.3078 %
|
||
|
||
||T1||/||T2|| : 7.8364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.977677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034409 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060546 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032049 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198391
|
||
|
||
|
||
Printed all double excitations greater than 0.025317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3006 % / 2.1424 %
|
||
|
||
||T1||/||T2|| : 6.3193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.922520 |
|
||
| 5 2 | 3 1 | 19 | | 0.259244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.082806 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.054901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197542
|
||
|
||
|
||
Printed all double excitations greater than 0.031260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9087 %
|
||
|
||
Double Excitation Contribution (+/-): 15.1670 % / 67.9243 %
|
||
|
||
||T1||/||T2|| : 0.4511
|
||
|
||
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 | 34 | | 0.163145 |
|
||
| 5 2 | 1 1 | 17 | | 0.179574 |
|
||
| 6 1 | 1 1 | 1 | | -0.305003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.496740 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.372618 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.597064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.082240
|
||
|
||
|
||
Printed all double excitations greater than 0.182309
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243392 6.623038
|
||
2 0.641374 17.452671
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.641374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243391 6.623007
|
||
2 0.641371 17.452591
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.711142249176461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2936 % / 1.3036 %
|
||
|
||
||T1||/||T2|| : 7.8492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.977698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034378 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060411 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031961 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 2.1058 %
|
||
|
||
||T1||/||T2|| : 6.3744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.922683 |
|
||
| 5 2 | 3 1 | 19 | | 0.259296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.081345 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.054520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197583
|
||
|
||
|
||
Printed all double excitations greater than 0.030996
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244977 6.666159
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244974 6.666078
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.107539324126648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2863 % / 1.2699 %
|
||
|
||
||T1||/||T2|| : 7.9536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.977859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034070 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059233 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031325 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198438
|
||
|
||
|
||
Printed all double excitations greater than 0.024949
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.809390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2889710168 7.8633013631
|
||
2 0.6676137935 18.1666954391
|
||
3 0.7356442958 20.0178995757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.063542156805269
|
||
@@ 7 2 -108.684899380070831
|
||
@@ 7 3 -108.616868877753362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3858 %
|
||
|
||
Double Excitation Contribution : 7.6142 %
|
||
|
||
||T1||/||T2|| : 3.4833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.949254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.058062 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104485 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166696 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.192235
|
||
|
||
Printed all double excitations greater than 0.055188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2498 %
|
||
|
||
Double Excitation Contribution : 9.7502 %
|
||
|
||
||T1||/||T2|| : 3.0424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.913443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.171582 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.071085 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.066002 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.190000
|
||
|
||
Printed all double excitations greater than 0.062451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6105 %
|
||
|
||
Double Excitation Contribution : 69.3895 %
|
||
|
||
||T1||/||T2|| : 0.6642
|
||
|
||
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 | 34 | | -0.124608 |
|
||
| 5 3 | 1 1 | 20 | | 0.227337 |
|
||
| 7 1 | 1 1 | 1 | | -0.460723 |
|
||
| 7 1 | 1 2 | 9 | | 0.123634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.198232 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.588863 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.483901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.110654
|
||
|
||
Printed all double excitations greater than 0.166601
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.735644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289304 7.872350
|
||
2 0.668431 18.188931
|
||
3 0.738170 20.086618
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.738170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289293 7.872073
|
||
2 0.668403 18.188163
|
||
3 0.738088 20.084383
|
||
|
||
Converged root to diff. 0.000082 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.614425658884272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4436 %
|
||
|
||
Double Excitation Contribution : 7.5564 %
|
||
|
||
||T1||/||T2|| : 3.4977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.949551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057885 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103939 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165931 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.192295
|
||
|
||
Printed all double excitations greater than 0.054978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4463 %
|
||
|
||
Double Excitation Contribution : 9.5537 %
|
||
|
||
||T1||/||T2|| : 3.0769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.914795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.167798 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.070983 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063688 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.084853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
Printed all single excitations greater than 0.190206
|
||
|
||
Printed all double excitations greater than 0.061818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.8634 %
|
||
|
||
Double Excitation Contribution : 69.1366 %
|
||
|
||
||T1||/||T2|| : 0.6681
|
||
|
||
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 | 34 | | -0.125756 |
|
||
| 5 3 | 1 1 | 20 | | 0.223102 |
|
||
| 7 1 | 1 1 | 1 | | -0.464922 |
|
||
| 7 1 | 1 2 | 9 | | 0.123461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.197370 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.587966 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.482715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.111110
|
||
|
||
Printed all double excitations greater than 0.166297
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.668403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289596 7.880315
|
||
2 0.669124 18.207778
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289593 7.880240
|
||
2 0.669117 18.207593
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.683396414933199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4957 %
|
||
|
||
Double Excitation Contribution : 7.5043 %
|
||
|
||
||T1||/||T2|| : 3.5108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.949818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057736 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103450 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165231 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.192349
|
||
|
||
Printed all double excitations greater than 0.054788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6144 %
|
||
|
||
Double Excitation Contribution : 9.3856 %
|
||
|
||
||T1||/||T2|| : 3.1072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.915973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.164522 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.070887 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061726 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.084521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
Printed all single excitations greater than 0.190383
|
||
|
||
Printed all double excitations greater than 0.061272
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291075 7.920547
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291070 7.920424
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.061442955496773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7278 %
|
||
|
||
Double Excitation Contribution : 7.2722 %
|
||
|
||
||T1||/||T2|| : 3.5708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.951012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057028 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101234 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162133 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.192591
|
||
|
||
Printed all double excitations greater than 0.053934
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2427219386 6.6047999276
|
||
2 0.6399800669 17.4147434860
|
||
3 0.6853595292 18.6495814714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.109791234973812
|
||
@@ 7 2 -108.712533106723725
|
||
@@ 7 3 -108.667153644368895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2967 % / 1.3179 %
|
||
|
||
||T1||/||T2|| : 7.8060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.977631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032224 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060893 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034489 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
|
||
Printed all double excitations greater than 0.025414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3116 % / 2.2264 %
|
||
|
||
||T1||/||T2|| : 6.1968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.922242 |
|
||
| 5 3 | 3 1 | 22 | | 0.258933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.086121 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.055616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197446
|
||
|
||
|
||
Printed all double excitations greater than 0.031863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.0302 %
|
||
|
||
Double Excitation Contribution (+/-): 15.3465 % / 67.6233 %
|
||
|
||
||T1||/||T2|| : 0.4531
|
||
|
||
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 | 34 | | 0.160558 |
|
||
| 5 3 | 1 1 | 20 | | 0.194543 |
|
||
| 7 1 | 1 1 | 1 | | -0.298694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.374994 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.496894 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.594452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.082535
|
||
|
||
|
||
Printed all double excitations greater than 0.182176
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.685360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243189 6.617509
|
||
2 0.640955 17.441284
|
||
3 0.689004 18.748758
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.689004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243179 6.617237
|
||
2 0.640929 17.440552
|
||
3 0.688876 18.745270
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.688876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243179 6.617246
|
||
2 0.640929 17.440578
|
||
3 0.688880 18.745385
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.663632929662455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2946 % / 1.3078 %
|
||
|
||
||T1||/||T2|| : 7.8364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.977677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032049 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060546 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034409 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198391
|
||
|
||
|
||
Printed all double excitations greater than 0.025317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3006 % / 2.1424 %
|
||
|
||
||T1||/||T2|| : 6.3193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.922520 |
|
||
| 5 3 | 3 1 | 22 | | 0.259244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.082806 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.054901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197542
|
||
|
||
|
||
Printed all double excitations greater than 0.031260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9087 %
|
||
|
||
Double Excitation Contribution (+/-): 15.1670 % / 67.9243 %
|
||
|
||
||T1||/||T2|| : 0.4511
|
||
|
||
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 | 34 | | 0.163145 |
|
||
| 5 3 | 1 1 | 20 | | 0.179574 |
|
||
| 7 1 | 1 1 | 1 | | -0.305003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.372618 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.496740 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.597064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.082240
|
||
|
||
|
||
Printed all double excitations greater than 0.182309
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243392 6.623038
|
||
2 0.641374 17.452671
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.641374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243391 6.623007
|
||
2 0.641371 17.452591
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.711142249176461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2936 % / 1.3036 %
|
||
|
||
||T1||/||T2|| : 7.8492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.977698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031961 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060411 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034378 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 2.1058 %
|
||
|
||
||T1||/||T2|| : 6.3744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.922683 |
|
||
| 5 3 | 3 1 | 22 | | 0.259296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.081345 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.054520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197583
|
||
|
||
|
||
Printed all double excitations greater than 0.030996
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244977 6.666159
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244974 6.666078
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.107539324126648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2863 % / 1.2699 %
|
||
|
||
||T1||/||T2|| : 7.9536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.977859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031325 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059233 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034070 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198438
|
||
|
||
|
||
Printed all double excitations greater than 0.024949
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.908969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2835399884 7.7155155623
|
||
2 0.3002066992 8.1690398355
|
||
3 0.8884595703 24.1762147214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.068973185215242
|
||
@@ 8 2 -109.052306474337428
|
||
@@ 8 3 -108.464053603320721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3772 %
|
||
|
||
Double Excitation Contribution : 2.6228 %
|
||
|
||
||T1||/||T2|| : 6.0932
|
||
|
||
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 | 15 | | -0.689809 |
|
||
| 7 2 | 1 1 | 7 | | 0.689809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007381 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007381 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007513 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009405 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007513 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009405 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013001 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008112 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021926 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015415 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009542 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007405 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016443 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022992 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007947 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009542 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007405 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014673 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014325 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012324 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006974 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012324 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006974 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014325 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006539 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013001 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008112 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016443 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022992 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007947 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009542 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021926 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015415 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009542 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014673 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006539 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007539 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007586 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011040 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023128 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014220 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007648 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023128 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007648 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009421 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008209 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009228 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014220 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008608 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008608 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009860 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009860 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006518 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024205 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008214 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008214 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007972 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006518 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024205 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007972 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010557 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007539 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007586 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011040 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014220 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014220 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023128 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007648 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023128 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007648 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009421 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008209 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009228 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008214 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006518 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006518 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008608 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009860 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007972 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008608 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009860 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008214 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024205 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024205 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007972 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010557 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013001 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018720 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009542 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016739 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.006536 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007415 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011144 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009542 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006644 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018739 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008112 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008117 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007581 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014673 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010240 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010379 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010461 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013001 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011144 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009542 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.006536 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007415 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008112 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018720 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009542 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008117 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007581 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014673 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010240 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010379 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010461 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018739 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016739 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.197360
|
||
|
||
Printed all double excitations greater than 0.006478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8169 %
|
||
|
||
Double Excitation Contribution : 4.1831 %
|
||
|
||
||T1||/||T2|| : 4.7860
|
||
|
||
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 | 15 | | 0.685706 |
|
||
| 7 2 | 1 1 | 7 | | 0.685706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.069759 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.053123 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.069759 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.053123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195772
|
||
|
||
Printed all double excitations greater than 0.040905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.5762 %
|
||
|
||
Double Excitation Contribution : 22.4238 %
|
||
|
||
||T1||/||T2|| : 1.8600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.616505 |
|
||
| 7 2 | 2 1 | 8 | | 0.616516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.117742 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.117744 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.139926 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.139928 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.113103 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.113031 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.131550 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.131549 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.113028 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.113101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.176155
|
||
|
||
Printed all double excitations greater than 0.094707
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.888460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283822 7.723189
|
||
2 0.300510 8.177298
|
||
3 0.888751 24.184136
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.888751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283818 7.723086
|
||
2 0.300506 8.177186
|
||
3 0.888747 24.184032
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.463766310536769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3761 %
|
||
|
||
Double Excitation Contribution : 2.6239 %
|
||
|
||
||T1||/||T2|| : 6.0919
|
||
|
||
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 | 15 | | -0.689797 |
|
||
| 7 2 | 1 1 | 7 | | 0.689797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007383 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007383 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007517 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009412 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007517 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009412 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012999 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008110 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021953 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015455 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009541 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007410 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016464 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023025 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007962 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009541 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007410 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014671 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014324 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012323 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006979 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012323 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006979 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014324 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006546 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012999 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008110 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016464 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023025 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007962 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009541 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021953 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015455 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009541 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014671 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006546 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007539 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007586 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011039 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023124 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014218 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007648 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023124 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007648 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009418 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008205 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009229 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014218 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008607 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008607 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009861 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009861 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006518 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024203 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008215 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008215 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007971 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006518 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024203 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007971 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010555 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007539 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007586 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011039 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014218 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014218 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023124 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007648 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023124 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007648 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009418 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008205 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009229 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008215 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006518 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006518 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008607 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009861 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007971 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008607 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009861 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008215 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024203 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024203 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007971 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010555 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012999 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018754 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009541 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016728 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.006522 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007405 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011184 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009541 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006643 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018729 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008110 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008104 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007569 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014671 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010233 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010371 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010457 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012999 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011184 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009541 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.006522 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007405 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008110 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018754 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009541 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008104 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007569 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014671 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010233 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010371 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010457 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018729 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016728 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.197359
|
||
|
||
Printed all double excitations greater than 0.006479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8216 %
|
||
|
||
Double Excitation Contribution : 4.1784 %
|
||
|
||
||T1||/||T2|| : 4.7888
|
||
|
||
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 | 15 | | 0.685712 |
|
||
| 7 2 | 1 1 | 7 | | 0.685712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.069571 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.053068 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.069571 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.053068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195777
|
||
|
||
Printed all double excitations greater than 0.040882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.8181 %
|
||
|
||
Double Excitation Contribution : 22.1819 %
|
||
|
||
||T1||/||T2|| : 1.8730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.617404 |
|
||
| 7 2 | 2 1 | 8 | | 0.617411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.117711 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.117712 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.138768 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.138769 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.113000 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.112151 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.131535 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.131534 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.112148 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.112999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.176429
|
||
|
||
Printed all double excitations greater than 0.094195
|
||
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= 0.300506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289790 7.885595
|
||
2 0.306912 8.351488
|
||
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= 0.306912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289744 7.884326
|
||
2 0.306861 8.350115
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.045652072750897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3613 %
|
||
|
||
Double Excitation Contribution : 2.6387 %
|
||
|
||
||T1||/||T2|| : 6.0743
|
||
|
||
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 | 15 | | -0.689488 |
|
||
| 7 2 | 1 1 | 7 | | 0.689488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007440 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007440 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007585 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009482 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007585 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009482 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012936 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008041 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022608 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016158 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009509 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007452 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016947 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023560 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008226 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009509 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007452 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014593 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014361 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012311 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007051 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012311 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007051 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014361 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006636 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012936 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008041 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016947 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023560 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008226 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009509 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022608 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016158 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009509 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014593 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006636 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007523 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007578 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011013 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023017 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014123 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007640 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023017 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007640 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009305 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008061 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009204 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014123 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008587 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008587 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009873 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009873 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006519 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024096 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008231 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008231 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007960 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006519 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024096 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007960 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010525 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007523 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007578 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011013 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014123 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014123 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023017 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007640 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023017 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007640 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009305 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008061 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009204 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008231 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006519 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006519 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008587 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009873 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007960 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008587 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009873 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008231 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024096 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024096 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007960 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010525 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012936 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019388 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009509 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016510 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007127 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011986 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009509 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006595 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018560 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008041 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.007767 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007204 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014593 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010060 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010208 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010366 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012936 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011986 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009509 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007127 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008041 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019388 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009509 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.007767 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007204 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014593 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010060 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010208 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010366 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018560 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016510 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197344
|
||
|
||
Printed all double excitations greater than 0.006498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9192 %
|
||
|
||
Double Excitation Contribution : 4.0808 %
|
||
|
||
||T1||/||T2|| : 4.8482
|
||
|
||
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 | 15 | | 0.685814 |
|
||
| 7 2 | 1 1 | 7 | | 0.685814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.065769 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.051947 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.065769 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.051947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.040402
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289871 7.887793
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289871
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289870 7.887768
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.062643037145520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3612 %
|
||
|
||
Double Excitation Contribution : 2.6388 %
|
||
|
||
||T1||/||T2|| : 6.0743
|
||
|
||
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 | 15 | | -0.689485 |
|
||
| 7 2 | 1 1 | 7 | | 0.689485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007440 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007440 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007585 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009485 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007585 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009485 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012935 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008040 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022615 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016162 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009509 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007453 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016951 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023564 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008230 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009509 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007453 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014592 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014361 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012311 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007050 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012311 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007050 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014361 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006638 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012935 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008040 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016951 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023564 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008230 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009509 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022615 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016162 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009509 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014592 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006638 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007523 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007578 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011012 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023015 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014122 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007640 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023015 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007640 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009303 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008059 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009203 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014122 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008586 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008586 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009872 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009872 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006519 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024096 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008230 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008230 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007960 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006519 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024096 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007960 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010526 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007523 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007578 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011012 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014122 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014122 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023015 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007640 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023015 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007640 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009303 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008059 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009203 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008230 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006519 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006519 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008586 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009872 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007960 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008586 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009872 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008230 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024096 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024096 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007960 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010526 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012935 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019392 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009509 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016506 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007121 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011990 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009509 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006594 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018556 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008040 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.007767 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007202 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014592 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010057 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010206 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010366 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012935 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011990 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009509 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007121 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008040 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019392 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009509 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.007767 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007202 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014592 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010057 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010206 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010366 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018556 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016506 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197344
|
||
|
||
Printed all double excitations greater than 0.006498
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2465691128 6.7094868618
|
||
2 0.2759486125 7.5089437177
|
||
3 0.7065434772 19.2260260178
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.105944060816284
|
||
@@ 8 2 -109.076564561054496
|
||
@@ 8 3 -108.645969696429219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1103 % / 0.5767 %
|
||
|
||
||T1||/||T2|| : 12.0235
|
||
|
||
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 | 15 | | 0.693899 |
|
||
| 7 2 | 1 1 | 7 | | 0.693899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004045 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004045 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004155 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004979 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004155 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004979 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003353 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006426 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006946 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003945 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011897 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009359 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003539 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003945 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003777 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007085 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007085 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003777 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003463 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003353 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006501 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011897 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004870 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009359 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003539 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006426 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006946 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003457 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003463 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003457 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003877 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003693 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005631 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011891 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003694 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005315 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003329 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003952 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003796 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004301 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003624 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004947 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004020 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004495 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007033 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005485 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004327 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004913 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012875 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004655 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004328 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006157 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004388 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003383 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011951 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004134 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004157 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004867 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008546 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003938 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003919 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005013 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003877 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003693 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005631 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003796 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003329 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007033 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004301 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011891 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003952 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004947 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004020 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003624 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004495 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003694 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005315 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005485 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004388 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004134 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003383 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004327 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004913 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003938 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012875 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004328 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006157 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008546 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004157 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004867 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011951 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003919 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004655 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005013 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005256 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006676 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005453 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006221 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005150 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003558 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005169 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004922 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009126 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004021 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004037 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003647 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007375 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005171 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004394 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005233 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005277 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005256 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006676 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006501 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004870 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005169 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004922 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003558 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004021 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005453 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006221 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004037 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003647 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007375 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005171 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004394 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005233 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005277 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009126 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.003315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 1.0750 %
|
||
|
||
||T1||/||T2|| : 9.0343
|
||
|
||
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 | 15 | | 0.694434 |
|
||
| 7 2 | 1 1 | 7 | | -0.694434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035544 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026949 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035544 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.022004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6557 % / 97.2812 %
|
||
|
||
||T1||/||T2|| : 0.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.071914 |
|
||
| 8 1 | 1 2 | 4 | | -0.118393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.679300 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.679300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.028727
|
||
|
||
|
||
Printed all double excitations greater than 0.197926
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247527 6.735542
|
||
2 0.277170 7.542180
|
||
3 0.710135 19.323748
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247498 6.734765
|
||
2 0.277136 7.541261
|
||
3 0.710016 19.320527
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247499 6.734791
|
||
2 0.277137 7.541291
|
||
3 0.710020 19.320628
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.642493130156510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1098 % / 0.5760 %
|
||
|
||
||T1||/||T2|| : 12.0344
|
||
|
||
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 | 15 | | 0.693848 |
|
||
| 7 2 | 1 1 | 7 | | 0.693848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004050 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004050 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004160 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004984 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004160 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004984 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003351 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006464 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006997 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003948 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011903 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009394 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003554 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003948 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003779 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007073 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007073 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003779 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003472 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003351 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006439 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011903 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004842 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009394 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003554 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006464 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006997 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003466 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003472 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003466 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003877 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003691 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005629 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011873 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003686 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005300 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003330 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003950 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003787 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004299 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003620 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004937 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004008 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004494 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007018 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005489 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004323 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004912 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012826 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004643 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004276 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006125 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004390 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003385 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011931 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004135 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004155 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004860 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008522 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003935 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003917 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005009 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003877 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003691 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005629 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003787 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003330 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007018 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004299 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011873 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003950 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004937 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004008 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003620 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004494 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003686 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005300 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005489 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004390 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004135 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003385 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004323 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004912 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003935 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012826 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004276 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006125 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008522 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004155 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004860 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011931 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003917 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004643 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005009 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005250 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006667 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005370 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006270 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005132 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003524 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005220 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004920 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009097 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004011 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004015 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003618 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007365 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005157 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004381 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005216 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005264 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005250 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006667 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006439 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004842 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005220 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004920 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003524 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004011 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005370 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006270 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004015 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003618 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007365 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005157 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004381 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005216 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005264 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009097 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199313
|
||
|
||
|
||
Printed all double excitations greater than 0.003312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1349 % / 1.0663 %
|
||
|
||
||T1||/||T2|| : 9.0689
|
||
|
||
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 | 15 | | 0.694413 |
|
||
| 7 2 | 1 1 | 7 | | -0.694413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035072 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026820 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035072 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6508 % / 97.2538 %
|
||
|
||
||T1||/||T2|| : 0.1463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.072814 |
|
||
| 8 1 | 1 2 | 4 | | -0.119162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.679149 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.679149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.028951
|
||
|
||
|
||
Printed all double excitations greater than 0.197894
|
||
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= 0.277137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250511 6.816755
|
||
2 0.280987 7.646049
|
||
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= 0.280987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250491 6.816201
|
||
2 0.280963 7.645391
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.071550214074591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1081 % / 0.5730 %
|
||
|
||
||T1||/||T2|| : 12.0762
|
||
|
||
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 | 15 | | 0.693690 |
|
||
| 7 2 | 1 1 | 7 | | 0.693690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004067 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004067 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004173 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004998 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004173 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004998 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003344 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006574 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007130 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003954 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011917 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009476 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003592 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003954 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003781 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007034 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007034 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003781 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003495 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003344 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006231 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011917 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004758 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009476 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003592 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006574 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007130 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003488 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003495 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003488 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003874 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003682 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005619 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011813 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003657 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005240 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003334 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003944 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003757 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004290 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003608 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004897 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003964 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004490 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006971 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005503 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004309 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004903 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012668 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004603 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004116 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006027 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004398 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003390 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011869 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004132 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004148 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004836 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008439 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003923 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003909 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004996 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003874 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003682 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005619 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003757 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003334 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006971 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004290 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011813 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003944 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004897 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003964 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003608 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004490 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003657 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005240 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005503 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004398 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004132 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003390 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004309 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004903 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003923 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012668 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004116 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006027 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008439 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004148 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004836 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011869 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003909 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004603 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004996 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005228 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006636 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005112 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006402 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005072 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003394 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005358 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004916 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009002 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003982 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003942 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003523 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007329 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005098 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004333 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005161 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005224 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005228 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006636 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006231 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004758 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005358 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004916 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003394 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003982 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005112 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006402 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003942 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003523 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007329 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005098 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004333 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005161 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005224 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009002 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.003301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1330 % / 1.0389 %
|
||
|
||
||T1||/||T2|| : 9.1835
|
||
|
||
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 | 15 | | 0.694359 |
|
||
| 7 2 | 1 1 | 7 | | -0.694359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.033634 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026392 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.033634 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198825
|
||
|
||
|
||
Printed all double excitations greater than 0.021650
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250663 6.820883
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250662 6.820859
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.101851226984152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1080 % / 0.5728 %
|
||
|
||
||T1||/||T2|| : 12.0788
|
||
|
||
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 | 15 | | 0.693684 |
|
||
| 7 2 | 1 1 | 7 | | 0.693684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004068 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004068 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004173 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004999 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004173 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004999 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003343 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006578 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007135 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003955 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011917 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009479 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003594 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003955 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003780 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007031 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007031 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003780 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003497 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003343 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006219 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011917 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004755 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009479 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003594 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006578 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007135 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003489 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003497 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003489 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003873 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003682 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005618 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011810 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003655 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005237 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003335 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003944 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003755 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004289 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003607 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004895 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003962 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004490 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006969 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005504 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004308 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004902 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012660 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004601 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004110 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006022 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004398 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003390 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011866 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004132 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004147 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004835 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008435 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003923 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003909 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004995 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003873 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003682 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005618 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003755 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003335 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006969 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004289 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011810 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003944 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004895 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003962 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003607 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004490 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003655 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005237 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005504 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004398 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004132 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003390 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004308 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004902 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003923 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012660 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004110 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006022 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008435 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004147 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004835 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011866 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003909 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004601 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004995 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005227 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006634 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005100 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006408 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005067 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003387 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005364 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004916 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008996 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003980 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003939 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003519 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007328 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005095 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004329 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005157 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005222 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005227 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006634 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006219 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004755 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005364 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004916 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003387 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003980 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005100 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006408 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003939 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003519 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007328 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005095 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004329 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005157 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005222 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008996 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.003300
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9294136322
|
||
Total MP2 energy: -109.3418940710
|
||
Total CC2 energy: -109.3531374606
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6535687 | 17.78451 | 143441.751 | 94.06 |
|
||
| ^1Ag | 2 | 0.7848918 | 21.35799 | 172263.842 | 95.32 |
|
||
| ^1Ag | 3 | 0.7945442 | 21.62065 | 174382.298 | 90.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6148907 | 16.73203 | 134952.919 | 98.14 |
|
||
| ^3Ag | 2 | 0.7434201 | 20.22949 | 163161.856 | 98.68 |
|
||
| ^3Ag | 3 | 0.7736084 | 21.05096 | 169787.417 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4954201 | 13.48107 | 108732.133 | 90.44 |
|
||
| ^1B3u | 2 | 0.6882135 | 18.72724 | 151045.411 | 96.79 |
|
||
| ^1B3u | 3 | 0.7560478 | 20.57311 | 165933.301 | 94.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4042509 | 11.00023 | 88722.812 | 98.02 |
|
||
| ^3B3u | 2 | 0.6621682 | 18.01851 | 145329.119 | 99.05 |
|
||
| ^3B3u | 3 | 0.7481918 | 20.35934 | 164209.127 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4954201 | 13.48107 | 108732.133 | 90.44 |
|
||
| ^1B2u | 2 | 0.6882135 | 18.72724 | 151045.411 | 96.79 |
|
||
| ^1B2u | 3 | 0.7560478 | 20.57311 | 165933.301 | 94.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4042509 | 11.00023 | 88722.812 | 98.02 |
|
||
| ^3B2u | 2 | 0.6621682 | 18.01851 | 145329.119 | 99.05 |
|
||
| ^3B2u | 3 | 0.7481918 | 20.35934 | 164209.127 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7946975 | 21.62482 | 174415.938 | 95.30 |
|
||
| ^1B1g | 2 | 0.7998901 | 21.76612 | 175555.574 | 95.76 |
|
||
| ^1B1g | 3 | 1.2063131 | 32.82545 | 264755.124 | 92.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7838384 | 21.32933 | 172032.639 | 98.86 |
|
||
| ^3B1g | 2 | 0.8001971 | 21.77447 | 175622.954 | 98.67 |
|
||
| ^3B1g | 3 | 1.2020318 | 32.70895 | 263815.489 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3368519 | 9.16621 | 73930.441 | 97.65 |
|
||
| ^1B1u | 2 | 0.5161322 | 14.04467 | 113277.933 | 97.21 |
|
||
| ^1B1u | 3 | 0.6532339 | 17.77540 | 143368.274 | 94.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2326982 | 6.33204 | 51071.349 | 99.48 |
|
||
| ^3B1u | 2 | 0.2751211 | 7.48643 | 60382.106 | 99.45 |
|
||
| ^3B1u | 3 | 0.6173678 | 16.79943 | 135496.560 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2972800 | 8.08940 | 65245.422 | 94.90 |
|
||
| ^1B2g | 2 | 0.7045939 | 19.17298 | 154640.488 | 96.67 |
|
||
| ^1B2g | 3 | 0.8831574 | 24.03194 | 193830.645 | 91.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2543329 | 6.92075 | 55819.621 | 98.68 |
|
||
| ^3B2g | 2 | 0.6739626 | 18.33946 | 147917.697 | 99.12 |
|
||
| ^3B2g | 3 | 0.8545841 | 23.25442 | 187559.532 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2972800 | 8.08940 | 65245.422 | 94.90 |
|
||
| ^1B3g | 2 | 0.7045939 | 19.17298 | 154640.488 | 96.67 |
|
||
| ^1B3g | 3 | 0.8831574 | 24.03194 | 193830.645 | 91.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2543329 | 6.92075 | 55819.621 | 98.68 |
|
||
| ^3B3g | 2 | 0.6739626 | 18.33946 | 147917.697 | 99.12 |
|
||
| ^3B3g | 3 | 0.8545841 | 23.25442 | 187559.532 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3139049 | 8.54179 | 68894.154 | 98.03 |
|
||
| ^1Au | 2 | 0.3368517 | 9.16620 | 73930.409 | 97.65 |
|
||
| ^1Au | 3 | 0.9386902 | 25.54306 | 206018.683 | 94.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2751213 | 7.48643 | 60382.156 | 99.45 |
|
||
| ^3Au | 2 | 0.3120757 | 8.49201 | 68492.704 | 99.27 |
|
||
| ^3Au | 3 | 0.9299113 | 25.30417 | 204091.935 | 98.65 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6995687466
|
||
2 ^1Ag -108.5682456379
|
||
3 ^1Ag -108.5585932400
|
||
1 ^3Ag -108.7382467126
|
||
2 ^3Ag -108.6097173351
|
||
3 ^3Ag -108.5795290578
|
||
1 ^1B3u -108.8577174065
|
||
2 ^1B3u -108.6649239236
|
||
3 ^1B3u -108.5970897051
|
||
1 ^3B3u -108.9488865830
|
||
2 ^3B3u -108.6909692675
|
||
3 ^3B3u -108.6049456213
|
||
1 ^1B2u -108.8577174065
|
||
2 ^1B2u -108.6649239236
|
||
3 ^1B2u -108.5970897051
|
||
1 ^3B2u -108.9488865830
|
||
2 ^3B2u -108.6909692675
|
||
3 ^3B2u -108.6049456213
|
||
1 ^1B1g -108.5584399671
|
||
2 ^1B1g -108.5532474042
|
||
3 ^1B1g -108.1468243438
|
||
1 ^3B1g -108.5692990757
|
||
2 ^3B1g -108.5529403953
|
||
3 ^3B1g -108.1511056390
|
||
1 ^1B1u -109.0162855819
|
||
2 ^1B1u -108.8370052145
|
||
3 ^1B1u -108.6999035331
|
||
1 ^3B1u -109.1204392698
|
||
2 ^3B1u -109.0780163408
|
||
3 ^3B1u -108.7357697011
|
||
1 ^1B2g -109.0558574421
|
||
2 ^1B2g -108.6485435455
|
||
3 ^1B2g -108.4699800498
|
||
1 ^3B2g -109.0988045532
|
||
2 ^3B2g -108.6791748361
|
||
3 ^3B2g -108.4985533469
|
||
1 ^1B3g -109.0558574421
|
||
2 ^1B3g -108.6485435455
|
||
3 ^1B3g -108.4699800498
|
||
1 ^3B3g -109.0988045532
|
||
2 ^3B3g -108.6791748361
|
||
3 ^3B3g -108.4985533469
|
||
1 ^1Au -109.0392325960
|
||
2 ^1Au -109.0162857266
|
||
3 ^1Au -108.4144472634
|
||
1 ^3Au -109.0780161140
|
||
2 ^3Au -109.0410617368
|
||
3 ^3Au -108.4232261736
|
||
|
||
|
||
Total SCF energy: -108.9294136322
|
||
Total RSTAR energy: -109.3531374606
|
||
Total CCSD energy: -109.3271667834
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5943992 | 16.17443 | 130455.554 | 2.72 |
|
||
| ^1Ag | 2 | 0.6606228 | 17.97646 | 144989.955 | 92.18 |
|
||
| ^1Ag | 3 | 0.7438144 | 20.24022 | 163248.401 | 12.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6213893 | 16.90886 | 136379.176 | 98.40 |
|
||
| ^3Ag | 2 | 0.7319139 | 19.91639 | 160636.534 | 96.85 |
|
||
| ^3Ag | 3 | 0.7565982 | 20.58808 | 166054.099 | 96.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4752809 | 12.93305 | 104312.103 | 79.02 |
|
||
| ^1B3u | 2 | 0.6716494 | 18.27651 | 147410.004 | 94.67 |
|
||
| ^1B3u | 3 | 0.7030361 | 19.13059 | 154298.598 | 20.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3971712 | 10.80758 | 87168.998 | 97.48 |
|
||
| ^3B3u | 2 | 0.6203778 | 16.88134 | 136157.197 | 11.26 |
|
||
| ^3B3u | 3 | 0.6465351 | 17.59312 | 141898.054 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4752809 | 12.93305 | 104312.103 | 79.02 |
|
||
| ^1B2u | 2 | 0.6716494 | 18.27651 | 147410.004 | 94.67 |
|
||
| ^1B2u | 3 | 0.7030361 | 19.13059 | 154298.598 | 20.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3971712 | 10.80758 | 87168.998 | 97.48 |
|
||
| ^3B2u | 2 | 0.6203778 | 16.88134 | 136157.197 | 11.26 |
|
||
| ^3B2u | 3 | 0.6465351 | 17.59312 | 141898.054 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6589291 | 17.93037 | 144618.225 | 0.02 |
|
||
| ^1B1g | 2 | 0.7189351 | 19.56322 | 157788.011 | 30.49 |
|
||
| ^1B1g | 3 | 0.7275544 | 19.79776 | 159679.732 | 13.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5942536 | 16.17046 | 130423.581 | 1.05 |
|
||
| ^3B1g | 2 | 0.6520317 | 17.74269 | 143104.425 | 5.72 |
|
||
| ^3B1g | 3 | 0.7002323 | 19.05429 | 153683.215 | 0.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3137192 | 8.53673 | 68853.402 | 96.21 |
|
||
| ^1B1u | 2 | 0.5155754 | 14.02952 | 113155.711 | 96.48 |
|
||
| ^1B1u | 3 | 0.6628339 | 18.03663 | 145475.224 | 93.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2025908 | 5.51278 | 44463.532 | 99.42 |
|
||
| ^3B1u | 2 | 0.2522140 | 6.86309 | 55354.574 | 99.36 |
|
||
| ^3B1u | 3 | 0.6197120 | 16.86322 | 136011.068 | 98.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2939226 | 7.99804 | 64508.554 | 94.14 |
|
||
| ^1B2g | 2 | 0.6847866 | 18.63399 | 150293.292 | 94.19 |
|
||
| ^1B2g | 3 | 0.8093896 | 22.02461 | 177640.488 | 47.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2470940 | 6.72377 | 54230.865 | 98.70 |
|
||
| ^3B2g | 2 | 0.6542172 | 17.80215 | 143584.071 | 98.63 |
|
||
| ^3B2g | 3 | 0.7824570 | 21.29174 | 171729.467 | 39.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2939226 | 7.99804 | 64508.554 | 94.14 |
|
||
| ^1B3g | 2 | 0.6847866 | 18.63399 | 150293.292 | 94.19 |
|
||
| ^1B3g | 3 | 0.8093896 | 22.02461 | 177640.488 | 47.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2470940 | 6.72377 | 54230.865 | 98.70 |
|
||
| ^3B3g | 2 | 0.6542172 | 17.80215 | 143584.071 | 98.63 |
|
||
| ^3B3g | 3 | 0.7824570 | 21.29174 | 171729.467 | 39.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2950578 | 8.02893 | 64757.691 | 97.38 |
|
||
| ^1Au | 2 | 0.3137192 | 8.53673 | 68853.399 | 96.21 |
|
||
| ^1Au | 3 | 0.9089689 | 24.73430 | 199495.604 | 87.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2522140 | 6.86309 | 55354.579 | 99.36 |
|
||
| ^3Au | 2 | 0.2871203 | 7.81294 | 63015.631 | 98.97 |
|
||
| ^3Au | 3 | 0.8130904 | 22.12531 | 178452.707 | 3.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7327675371
|
||
2 ^1Ag -108.6665439361
|
||
3 ^1Ag -108.5833523342
|
||
1 ^3Ag -108.7057775283
|
||
2 ^3Ag -108.5952528753
|
||
3 ^3Ag -108.5705686296
|
||
1 ^1B3u -108.8518858688
|
||
2 ^1B3u -108.6555173814
|
||
3 ^1B3u -108.6241306370
|
||
1 ^3B3u -108.9299955995
|
||
2 ^3B3u -108.7067889428
|
||
3 ^3B3u -108.6806316731
|
||
1 ^1B2u -108.8518858688
|
||
2 ^1B2u -108.6555173814
|
||
3 ^1B2u -108.6241306370
|
||
1 ^3B2u -108.9299955995
|
||
2 ^3B2u -108.7067889428
|
||
3 ^3B2u -108.6806316731
|
||
1 ^1B1g -108.6682376584
|
||
2 ^1B1g -108.6082317005
|
||
3 ^1B1g -108.5996123825
|
||
1 ^3B1g -108.7329132184
|
||
2 ^3B1g -108.6751350413
|
||
3 ^3B1g -108.6269345289
|
||
1 ^1B1u -109.0134475984
|
||
2 ^1B1u -108.8115914242
|
||
3 ^1B1u -108.6643328859
|
||
1 ^3B1u -109.1245760218
|
||
2 ^3B1u -109.0749527844
|
||
3 ^3B1u -108.7074547520
|
||
1 ^1B2g -109.0332441841
|
||
2 ^1B2g -108.6423801528
|
||
3 ^1B2g -108.5177771598
|
||
1 ^3B2g -109.0800727811
|
||
2 ^3B2g -108.6729496137
|
||
3 ^3B2g -108.5447097514
|
||
1 ^1B3g -109.0332441841
|
||
2 ^1B3g -108.6423801528
|
||
3 ^1B3g -108.5177771598
|
||
1 ^3B3g -109.0800727811
|
||
2 ^3B3g -108.6729496137
|
||
3 ^3B3g -108.5447097514
|
||
1 ^1Au -109.0321090313
|
||
2 ^1Au -109.0134476092
|
||
3 ^1Au -108.4181979231
|
||
1 ^3Au -109.0749527623
|
||
2 ^3Au -109.0400464395
|
||
3 ^3Au -108.5140764153
|
||
|
||
|
||
Total SCF energy: -108.9294136322
|
||
Total RSTAR energy: -109.3271667834
|
||
Total CC3 energy: -109.3525131736
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5123919 | 13.94289 | 112457.013 | 1.39 |
|
||
| ^1Ag | 2 | 0.6307346 | 17.16316 | 138430.237 | 27.67 |
|
||
| ^1Ag | 3 | 0.6608237 | 17.98193 | 145034.044 | 84.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6149727 | 16.73426 | 134970.904 | 97.95 |
|
||
| ^3Ag | 2 | 0.6793825 | 18.48694 | 149107.218 | 33.55 |
|
||
| ^3Ag | 3 | 0.7338445 | 19.96892 | 161060.252 | 96.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4550035 | 12.38127 | 99861.721 | 62.15 |
|
||
| ^1B3u | 2 | 0.6057730 | 16.48392 | 132951.803 | 28.55 |
|
||
| ^1B3u | 3 | 0.6489111 | 17.65777 | 142419.531 | 39.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3933201 | 10.70278 | 86323.778 | 95.83 |
|
||
| ^3B3u | 2 | 0.5212721 | 14.18453 | 114405.995 | 3.70 |
|
||
| ^3B3u | 3 | 0.5728346 | 15.58762 | 125722.670 | 12.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4550035 | 12.38127 | 99861.721 | 62.15 |
|
||
| ^1B2u | 2 | 0.6057730 | 16.48392 | 132951.803 | 28.55 |
|
||
| ^1B2u | 3 | 0.6489111 | 17.65777 | 142419.531 | 39.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3933201 | 10.70278 | 86323.778 | 95.83 |
|
||
| ^3B2u | 2 | 0.5212721 | 14.18453 | 114405.995 | 3.70 |
|
||
| ^3B2u | 3 | 0.5728346 | 15.58762 | 125722.670 | 12.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5817483 | 15.83018 | 127678.992 | 0.02 |
|
||
| ^1B1g | 2 | 0.6108299 | 16.62153 | 134061.664 | 0.42 |
|
||
| ^1B1g | 3 | 0.6510763 | 17.71669 | 142894.739 | 0.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5151292 | 14.01738 | 113057.789 | 0.55 |
|
||
| ^3B1g | 2 | 0.5647011 | 15.36630 | 123937.563 | 1.65 |
|
||
| ^3B1g | 3 | 0.5913377 | 16.09112 | 129783.612 | 0.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3068596 | 8.35007 | 67347.896 | 95.92 |
|
||
| ^1B1u | 2 | 0.4767766 | 12.97375 | 104640.358 | 96.27 |
|
||
| ^1B1u | 3 | 0.6545087 | 17.81009 | 143648.059 | 92.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2042971 | 5.55921 | 44838.034 | 99.36 |
|
||
| ^3B1u | 2 | 0.2506620 | 6.82086 | 55013.947 | 99.32 |
|
||
| ^3B1u | 3 | 0.6119300 | 16.65146 | 134303.117 | 96.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2910702 | 7.92042 | 63882.528 | 92.73 |
|
||
| ^1B2g | 2 | 0.6691168 | 18.20759 | 146854.153 | 90.61 |
|
||
| ^1B2g | 3 | 0.7380875 | 20.08438 | 161991.484 | 30.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2449738 | 6.66608 | 53765.545 | 98.44 |
|
||
| ^3B2g | 2 | 0.6413709 | 17.45259 | 140764.646 | 97.60 |
|
||
| ^3B2g | 3 | 0.6888802 | 18.74538 | 151191.736 | 16.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2910702 | 7.92042 | 63882.528 | 92.73 |
|
||
| ^1B3g | 2 | 0.6691168 | 18.20759 | 146854.153 | 90.61 |
|
||
| ^1B3g | 3 | 0.7380875 | 20.08438 | 161991.484 | 30.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2449738 | 6.66608 | 53765.545 | 98.44 |
|
||
| ^3B3g | 2 | 0.6413709 | 17.45259 | 140764.646 | 97.60 |
|
||
| ^3B3g | 3 | 0.6888802 | 18.74538 | 151191.736 | 16.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2898701 | 7.88777 | 63619.141 | 97.36 |
|
||
| ^1Au | 2 | 0.3068611 | 8.35012 | 67348.226 | 95.92 |
|
||
| ^1Au | 3 | 0.8887469 | 24.18403 | 195057.388 | 77.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2506619 | 6.82086 | 55013.938 | 99.32 |
|
||
| ^3Au | 2 | 0.2809630 | 7.64539 | 61664.241 | 98.83 |
|
||
| ^3Au | 3 | 0.7100200 | 19.32063 | 155831.386 | 2.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8401213177
|
||
2 ^1Ag -108.7217785968
|
||
3 ^1Ag -108.6916894421
|
||
1 ^3Ag -108.7375404810
|
||
2 ^3Ag -108.6731306944
|
||
3 ^3Ag -108.6186686621
|
||
1 ^1B3u -108.8975096906
|
||
2 ^1B3u -108.7467401827
|
||
3 ^1B3u -108.7036020395
|
||
1 ^3B3u -108.9591930993
|
||
2 ^3B3u -108.8312411023
|
||
3 ^3B3u -108.7796785354
|
||
1 ^1B2u -108.8975096906
|
||
2 ^1B2u -108.7467401827
|
||
3 ^1B2u -108.7036020395
|
||
1 ^3B2u -108.9591930993
|
||
2 ^3B2u -108.8312411023
|
||
3 ^3B2u -108.7796785354
|
||
1 ^1B1g -108.7707648738
|
||
2 ^1B1g -108.7416832824
|
||
3 ^1B1g -108.7014368294
|
||
1 ^3B1g -108.8373839795
|
||
2 ^3B1g -108.7878120827
|
||
3 ^3B1g -108.7611755198
|
||
1 ^1B1u -109.0456535767
|
||
2 ^1B1u -108.8757366162
|
||
3 ^1B1u -108.6980044503
|
||
1 ^3B1u -109.1482160585
|
||
2 ^3B1u -109.1018511861
|
||
3 ^3B1u -108.7405831400
|
||
1 ^1B2g -109.0614429555
|
||
2 ^1B2g -108.6833964149
|
||
3 ^1B2g -108.6144256589
|
||
1 ^3B2g -109.1075393241
|
||
2 ^3B2g -108.7111422492
|
||
3 ^3B2g -108.6636329297
|
||
1 ^1B3g -109.0614429555
|
||
2 ^1B3g -108.6833964149
|
||
3 ^1B3g -108.6144256589
|
||
1 ^3B3g -109.1075393241
|
||
2 ^3B3g -108.7111422492
|
||
3 ^3B3g -108.6636329297
|
||
1 ^1Au -109.0626430371
|
||
2 ^1Au -109.0456520728
|
||
3 ^1Au -108.4637663105
|
||
1 ^3Au -109.1018512270
|
||
2 ^3Au -109.0715502141
|
||
3 ^3Au -108.6424931302
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 8126.958 1739.117
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:56:02 2019
|
||
Host name : nazare073.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 15 minutes 28 seconds
|
||
Total wall time used in DALTON: 28 minutes 59 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:56:02 2019
|
||
Host name : nazare073.cluster
|