18941 lines
865 KiB
Plaintext
18941 lines
865 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Sat Jan 25 09:25:21 2020
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Host name : nazare054.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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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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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.900
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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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|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.45000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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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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||
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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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||
|
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* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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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
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
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||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
|
||
|
||
|
||
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: 1.534614 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.534614
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 16.488899 0.000000 1.000000 0.000000
|
||
IC 16.488899 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 30649.65 MHz ( 1.022362 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 16.896551724138 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.39 seconds
|
||
Total CPU time used in HERMIT: 2.58 seconds
|
||
Total wall time used in HERMIT: 0.66 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
|
||
-15.671134 -1.199885 -0.536145
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.584867
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.584867
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.672350 -0.862439 -0.335647
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.432533
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.432533
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:25:22 2020
|
||
Host name : nazare054.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.21 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -108.546618289 1.80D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012522
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.676150822 3.09D-01 -1.30D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011195
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.681125273 7.28D-02 -4.97D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012048
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.681637782 1.47D-02 -5.13D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011481
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.681661805 3.26D-03 -2.40D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011575
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.681663017 5.39D-04 -1.21D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011537
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.681663046 5.88D-05 -2.96D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011540
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.681663047 9.10D-06 -4.07D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011540
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.681663047 9.57D-07 -1.06D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.681663046849 9.57D-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 -15.79318673 -1.22153437 -0.57533908 0.26645842 0.41193105
|
||
0.77913222 1.13582915 1.25244275 1.56920717 2.43525724
|
||
2.74179309 2.92698970 2.96732682 3.20421121 4.00499999
|
||
6.34734522 6.70735149 7.09856571 7.11966330 8.74518673
|
||
8.76094130 8.86733280 9.41553022
|
||
|
||
2 B3u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657
|
||
2.54459262 3.13496984 3.27627996 6.78572669 6.95040910
|
||
8.60990013 8.70309664 8.94418727 9.34772705 10.75657263
|
||
25.83419622
|
||
|
||
3 B2u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657
|
||
2.54459262 3.13496984 3.27627996 6.78572669 6.95040910
|
||
8.60990013 8.70309664 8.94418727 9.34772705 10.75657263
|
||
25.83419622
|
||
|
||
4 B1g 0.77913222 2.43525724 2.92698970 6.70735149 7.09856571
|
||
8.74518673 8.86733280 10.54858647
|
||
|
||
5 B1u -15.79247440 -0.90069725 0.21734227 0.39249268 0.56963179
|
||
1.03943834 1.22421019 1.40551697 2.58225398 2.93921354
|
||
3.01960656 3.10133163 3.23321568 4.40159544 5.19328426
|
||
6.79505002 7.13985402 7.83199622 8.00718483 8.77064139
|
||
9.09317843 9.24088629
|
||
|
||
6 B2g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644
|
||
3.16406536 3.29527102 4.00418280 7.31619055 8.27085089
|
||
8.63132250 8.80371303 9.27474581 10.25852746 13.48810660
|
||
26.05346010
|
||
|
||
7 B3g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644
|
||
3.16406536 3.29527102 4.00418280 7.31619055 8.27085089
|
||
8.63132250 8.80371303 9.27474581 10.25852746 13.48810660
|
||
26.05346010
|
||
|
||
8 Au 1.03943834 3.01960656 3.23321568 7.13985402 7.83199622
|
||
9.09317843 9.24088629 11.08957399
|
||
|
||
E(LUMO) : -0.00785916 au (symmetry 7)
|
||
- E(HOMO) : -0.48234323 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.47448407 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.550 0.294
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.681663046849
|
||
@ Nuclear repulsion: 16.896551724138
|
||
@ Electronic energy: -125.578214770987
|
||
|
||
@ Final gradient norm: 0.000000956929
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:25:22 2020
|
||
Host name : nazare054.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 25Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 -0.0067 0.0036 0.0906 -0.0108 -0.0000 0.2266
|
||
2 N :s 0.0050 0.6434 0.2099 0.0866 -0.0296 -0.0000 1.3388
|
||
3 N :s 0.0015 0.0062 -0.0095 -0.7877 0.1506 0.0000 -1.9878
|
||
4 N :s -0.0058 -0.0137 0.0120 -0.2413 0.0898 0.0000 1.5935
|
||
5 N :s -0.0027 -0.0650 0.1289 3.2290 -0.3485 0.0000 3.8310
|
||
6 N :pz -0.0093 -0.1491 0.6679 -0.1067 -0.2201 0.0000 0.0528
|
||
7 N :pz 0.0051 0.0003 -0.0100 0.1099 0.8836 -0.0000 -0.2850
|
||
8 N :pz 0.0055 0.0104 -0.0103 -0.5275 -3.7644 -0.0000 1.0935
|
||
9 N :pz 0.0022 0.0234 -0.0322 0.1865 1.5786 -0.0000 -0.4923
|
||
10 N :dxx -0.0006 0.0013 0.0010 -0.0297 0.0029 0.0803 -0.0800
|
||
11 N :dyy -0.0006 0.0013 0.0010 -0.0297 0.0029 -0.0803 -0.0800
|
||
12 N :dzz -0.0009 0.0032 -0.0020 -0.0309 0.0073 0.0000 -0.0463
|
||
13 N :dxx 0.0017 -0.0055 0.0008 -0.0540 0.0040 -0.3598 -0.1035
|
||
14 N :dyy 0.0017 -0.0055 0.0008 -0.0540 0.0040 0.3598 -0.1035
|
||
15 N :dzz 0.0029 0.0020 -0.0096 -0.0590 0.0270 -0.0000 -0.2276
|
||
16 N :dxx 0.0004 -0.0009 -0.0062 -0.5828 0.1344 0.3574 -1.3629
|
||
17 N :dyy 0.0004 -0.0009 -0.0062 -0.5828 0.1344 -0.3574 -1.3629
|
||
18 N :dzz 0.0004 0.0095 -0.0204 -0.5916 0.1114 -0.0000 -1.0328
|
||
19 N :fxxz -0.0003 -0.0000 0.0000 0.0036 0.0243 -0.0006 -0.0058
|
||
20 N :fyyz -0.0003 -0.0000 0.0000 0.0036 0.0243 0.0006 -0.0058
|
||
21 N :fzzz -0.0002 -0.0006 0.0006 0.0037 0.0192 0.0000 -0.0045
|
||
22 N :fxxz -0.0002 0.0006 -0.0018 0.0502 0.4081 -0.0025 -0.1272
|
||
23 N :fyyz -0.0002 0.0006 -0.0018 0.0502 0.4081 0.0025 -0.1272
|
||
24 N :fzzz -0.0003 -0.0022 0.0009 0.0575 0.4046 -0.0000 -0.1185
|
||
25 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 0.0340 -0.0254
|
||
26 N :g500 -0.0003 0.0009 -0.0000 -0.0177 0.0027 0.0000 -0.0509
|
||
27 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 0.0336 -0.0400
|
||
28 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 -0.0340 -0.0254
|
||
29 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 -0.0336 -0.0400
|
||
30 N :g500 -0.0003 0.0008 -0.0004 -0.0091 0.0029 0.0000 -0.0148
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0722 -0.0336 0.0000 0.0394 -0.0000 0.4141
|
||
2 N :s -0.4990 -0.2314 0.0000 -0.1662 -0.0000 0.9811
|
||
3 N :s 0.5877 0.5234 -0.0000 -0.8960 0.0000 -5.1821
|
||
4 N :s -1.2351 -1.5166 0.0000 2.0170 0.0000 8.1156
|
||
5 N :s -0.3537 0.0528 -0.0000 -0.0573 0.0000 3.0697
|
||
6 N :pz -0.3385 0.6038 -0.0000 0.5670 0.0000 -0.1353
|
||
7 N :pz -1.4816 2.2725 0.0000 -0.0922 -0.0000 -0.0657
|
||
8 N :pz 6.3906 -8.6255 0.0000 -0.0962 0.0000 0.0974
|
||
9 N :pz -1.2660 0.5159 0.0000 0.1711 -0.0000 -0.0482
|
||
10 N :dxx -0.0081 -0.0189 -0.0347 0.0239 0.1848 -0.1735
|
||
11 N :dyy -0.0081 -0.0189 0.0347 0.0239 -0.1848 -0.1735
|
||
12 N :dzz 0.0698 0.0683 -0.0000 -0.1025 0.0000 -0.1493
|
||
13 N :dxx 0.1544 0.1795 0.2100 -0.4748 -1.2857 -0.2942
|
||
14 N :dyy 0.1544 0.1795 -0.2100 -0.4748 1.2857 -0.2942
|
||
15 N :dzz -0.1576 -0.2132 0.0000 0.6909 -0.0000 -0.5577
|
||
16 N :dxx -0.0020 -0.0169 -0.0940 0.1035 0.2812 -1.4627
|
||
17 N :dyy -0.0020 -0.0169 0.0940 0.1035 -0.2812 -1.4627
|
||
18 N :dzz 0.7526 0.5866 -0.0000 -0.5394 0.0000 -1.4157
|
||
19 N :fxxz -0.0398 0.0536 0.0333 -0.0037 0.0045 0.0038
|
||
20 N :fyyz -0.0398 0.0536 -0.0333 -0.0037 -0.0045 0.0038
|
||
21 N :fzzz -0.0327 0.0446 -0.0000 -0.0057 0.0000 0.0061
|
||
22 N :fxxz -0.6816 1.0042 -0.3298 -0.0155 -0.0399 -0.0443
|
||
23 N :fyyz -0.6816 1.0042 0.3298 -0.0155 0.0399 -0.0443
|
||
24 N :fzzz -0.6868 1.0308 -0.0000 -0.1084 -0.0000 0.0507
|
||
25 N :g500 -0.0032 -0.0067 -0.0161 0.0126 0.0892 -0.0574
|
||
26 N :g500 -0.0063 -0.0135 -0.0000 0.0251 0.0000 -0.1148
|
||
27 N :g500 0.0153 0.0181 -0.0135 -0.0209 0.0849 -0.1040
|
||
28 N :g500 -0.0032 -0.0067 0.0161 0.0126 -0.0892 -0.0574
|
||
29 N :g500 0.0153 0.0181 0.0135 -0.0209 -0.0849 -0.1040
|
||
30 N :g500 0.0217 0.0272 -0.0000 -0.0443 0.0000 -0.0500
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160
|
||
2 N :px 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714
|
||
3 N :px -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986
|
||
4 N :px 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122
|
||
5 N :dxz -0.0039 -0.0186 0.1399 0.0012 -0.2387 0.0000 -0.0655
|
||
6 N :dxz -0.0058 0.0792 -0.5898 0.0092 1.5909 -0.0000 0.5136
|
||
7 N :dxz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640
|
||
8 N :fxxx 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766
|
||
9 N :fxyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766
|
||
10 N :fxzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 -0.0000 0.0812
|
||
11 N :fxxx 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195
|
||
12 N :fxyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195
|
||
13 N :fxzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743
|
||
14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339
|
||
15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339
|
||
16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 0.0000 -0.0287
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.0644 -0.1466 0.0000 -4.1512
|
||
2 N :px -0.2966 -0.1418 0.0000 0.5988
|
||
3 N :px 1.2316 1.0819 -0.0000 5.3166
|
||
4 N :px -0.0675 -0.0416 -0.0000 0.8395
|
||
5 N :dxz -0.2503 -0.0764 0.0000 0.1912
|
||
6 N :dxz 1.8446 0.7827 -0.0000 -0.7630
|
||
7 N :dxz -0.5023 -0.1000 0.0000 0.0630
|
||
8 N :fxxx -0.0050 -0.0350 -0.0039 0.1517
|
||
9 N :fxyy -0.0050 -0.0350 0.0116 0.1517
|
||
10 N :fxzz -0.0350 0.0878 -0.0000 0.0598
|
||
11 N :fxxx -0.2836 -0.1255 -0.0051 -0.5293
|
||
12 N :fxyy -0.2836 -0.1255 0.0153 -0.5293
|
||
13 N :fxzz 0.1202 -0.1960 0.0000 -0.4771
|
||
14 N :g500 -0.1240 0.0740 -0.1424 0.0812
|
||
15 N :g500 -0.1240 0.0740 0.4271 0.0812
|
||
16 N :g500 -0.1007 -0.2754 0.0000 0.0745
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160
|
||
2 N :py 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714
|
||
3 N :py -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986
|
||
4 N :py 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122
|
||
5 N :dyz -0.0039 -0.0186 0.1399 0.0012 -0.2387 -0.0000 -0.0655
|
||
6 N :dyz -0.0058 0.0792 -0.5898 0.0092 1.5909 0.0000 0.5136
|
||
7 N :dyz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640
|
||
8 N :fxxy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766
|
||
9 N :fyyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766
|
||
10 N :fyzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 0.0000 0.0812
|
||
11 N :fxxy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195
|
||
12 N :fyyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195
|
||
13 N :fyzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743
|
||
14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339
|
||
15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339
|
||
16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 -0.0000 -0.0287
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.0644 -0.1466 -0.0000 -4.1512
|
||
2 N :py -0.2966 -0.1418 0.0000 0.5988
|
||
3 N :py 1.2316 1.0819 0.0000 5.3166
|
||
4 N :py -0.0675 -0.0416 0.0000 0.8395
|
||
5 N :dyz -0.2503 -0.0764 0.0000 0.1912
|
||
6 N :dyz 1.8446 0.7827 -0.0000 -0.7630
|
||
7 N :dyz -0.5023 -0.1000 0.0000 0.0630
|
||
8 N :fxxy -0.0050 -0.0350 0.0116 0.1517
|
||
9 N :fyyy -0.0050 -0.0350 -0.0039 0.1517
|
||
10 N :fyzz -0.0350 0.0878 -0.0000 0.0598
|
||
11 N :fxxy -0.2836 -0.1255 0.0153 -0.5293
|
||
12 N :fyyy -0.2836 -0.1255 -0.0051 -0.5293
|
||
13 N :fyzz 0.1202 -0.1960 -0.0000 -0.4771
|
||
14 N :g500 -0.1240 0.0740 0.4271 0.0812
|
||
15 N :g500 -0.1240 0.0740 -0.1424 0.0812
|
||
16 N :g500 -0.1007 -0.2754 0.0000 0.0745
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1606 0.0694 -0.3697 -0.1960 0.0000 -0.3855 2.4134
|
||
2 N :dxy -0.7196 -0.4199 2.5714 0.7788 -0.0000 1.3488 -8.8827
|
||
3 N :dxy 0.7148 0.1880 -0.5625 -0.0526 0.0000 -0.1392 0.6911
|
||
4 N :fxyz -0.0012 -0.0667 -0.0090 -0.0092 -0.0000 0.8133 0.1428
|
||
5 N :fxyz -0.0050 0.6596 0.0797 0.0785 0.0000 -0.3317 -0.0666
|
||
6 N :g500 0.0680 0.0321 -0.1785 -0.1576 0.2039 -0.1308 0.8859
|
||
7 N :g500 0.0680 0.0321 -0.1785 -0.1576 -0.2039 -0.1308 0.8859
|
||
8 N :g500 0.0673 0.0269 -0.1699 0.3568 0.0000 -0.1527 0.9368
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3406
|
||
2 N :dxy 14.1128
|
||
3 N :dxy -0.7554
|
||
4 N :fxyz 0.0107
|
||
6 N :g500 -1.5599
|
||
7 N :g500 -1.5599
|
||
8 N :g500 -1.5876
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 -0.0026 0.0226 0.0671 0.0712 -0.0000 -0.1659
|
||
2 N :s 0.0046 0.7019 -0.2640 0.3179 0.0503 -0.0000 -0.9355
|
||
3 N :s 0.0014 0.0136 -0.1080 -0.4798 -1.0638 -0.0000 1.1294
|
||
4 N :s -0.0046 0.0106 -0.0781 -0.5145 -1.5020 0.0000 -0.0753
|
||
5 N :s -0.0028 -0.0161 -1.2149 2.2490 12.6433 -0.0000 -1.1719
|
||
6 N :pz -0.0090 0.2034 0.4727 -0.6321 0.2514 -0.0000 -0.6639
|
||
7 N :pz 0.0060 -0.0032 0.1410 0.1616 -0.3162 0.0000 -0.3628
|
||
8 N :pz 0.0014 -0.0152 -0.5695 -0.6749 1.2442 -0.0000 1.0876
|
||
9 N :pz 0.0021 -0.0175 1.5529 0.7870 -4.6838 0.0000 -1.2042
|
||
10 N :dxx -0.0006 0.0023 -0.0067 -0.0165 -0.0344 0.0807 0.0365
|
||
11 N :dyy -0.0006 0.0023 -0.0067 -0.0165 -0.0344 -0.0807 0.0365
|
||
12 N :dzz -0.0009 0.0018 -0.0128 -0.0306 -0.0120 0.0000 0.0782
|
||
13 N :dxx 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 -0.3596 0.1355
|
||
14 N :dyy 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 0.3596 0.1355
|
||
15 N :dzz 0.0031 -0.0065 0.0406 0.0066 -0.1719 -0.0000 -0.0793
|
||
16 N :dxx 0.0005 0.0045 -0.0490 -0.3722 -1.1107 0.4595 0.6800
|
||
17 N :dyy 0.0005 0.0045 -0.0490 -0.3722 -1.1107 -0.4595 0.6800
|
||
18 N :dzz 0.0011 0.0012 -0.2363 -0.6989 -0.5792 0.0000 1.7703
|
||
19 N :fxxz -0.0002 0.0001 0.0062 0.0078 -0.0098 -0.0001 -0.0182
|
||
20 N :fyyz -0.0002 0.0001 0.0062 0.0078 -0.0098 0.0001 -0.0182
|
||
22 N :fxxz 0.0002 0.0006 0.0700 0.0813 -0.1296 0.0048 -0.1927
|
||
23 N :fyyz 0.0002 0.0006 0.0700 0.0813 -0.1296 -0.0048 -0.1927
|
||
24 N :fzzz 0.0000 0.0008 0.0969 0.1209 -0.2090 0.0000 -0.3074
|
||
25 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 0.0329 0.0086
|
||
26 N :g500 -0.0003 0.0009 -0.0013 -0.0084 -0.0256 0.0000 0.0172
|
||
27 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 0.0334 0.0317
|
||
28 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 -0.0329 0.0086
|
||
29 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 -0.0334 0.0317
|
||
30 N :g500 -0.0003 0.0006 -0.0062 -0.0113 0.0021 0.0000 0.0317
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1695 0.0385 0.0290 0.0000 -0.3968
|
||
2 N :s 1.0510 0.2158 0.0789 0.0000 -0.9222
|
||
3 N :s -2.3117 -1.1647 1.4402 0.0000 6.0845
|
||
4 N :s 0.8763 -0.4851 -2.6606 -0.0000 -8.4850
|
||
5 N :s 12.9285 1.1468 -6.0354 0.0000 -8.5211
|
||
6 N :pz -0.3154 -0.2237 -0.4947 0.0000 0.1788
|
||
7 N :pz -0.2754 -4.5173 0.2830 -0.0000 -0.2908
|
||
8 N :pz 0.6536 18.8808 -0.4076 0.0000 1.7530
|
||
9 N :pz -3.9317 -0.0808 2.7732 -0.0000 1.5937
|
||
10 N :dxx -0.0740 -0.0053 0.0219 -0.1492 0.1697
|
||
11 N :dyy -0.0740 -0.0053 0.0219 0.1492 0.1697
|
||
12 N :dzz -0.0139 -0.0451 -0.0626 -0.0000 0.1560
|
||
13 N :dxx -0.1035 -0.1390 -0.1138 1.1120 0.3908
|
||
14 N :dyy -0.1035 -0.1390 -0.1138 -1.1120 0.3908
|
||
15 N :dzz -0.3711 0.0334 0.7494 0.0000 0.6295
|
||
16 N :dxx -1.9704 -0.6381 0.8438 -0.3095 2.1389
|
||
17 N :dyy -1.9704 -0.6381 0.8438 0.3095 2.1389
|
||
18 N :dzz -0.4561 -2.2779 -1.0978 -0.0000 1.3946
|
||
19 N :fxxz -0.0106 -0.0986 0.0361 0.0102 -0.0143
|
||
20 N :fyyz -0.0106 -0.0986 0.0361 -0.0102 -0.0143
|
||
21 N :fzzz 0.0012 -0.0827 0.0074 -0.0000 -0.0186
|
||
22 N :fxxz -0.1103 -1.6974 0.3216 -0.1204 -0.2211
|
||
23 N :fyyz -0.1103 -1.6974 0.3216 0.1204 -0.2211
|
||
24 N :fzzz -0.2579 -2.0203 0.7229 -0.0000 -0.1093
|
||
25 N :g500 -0.0275 -0.0057 0.0198 -0.0700 0.0592
|
||
26 N :g500 -0.0550 -0.0113 0.0396 -0.0000 0.1184
|
||
27 N :g500 -0.0367 -0.0166 0.0052 -0.0759 0.1162
|
||
28 N :g500 -0.0275 -0.0057 0.0198 0.0700 0.0592
|
||
29 N :g500 -0.0367 -0.0166 0.0052 0.0759 0.1162
|
||
30 N :g500 0.0046 -0.0095 -0.0510 -0.0000 0.0422
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002
|
||
2 N :px 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767
|
||
3 N :px -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713
|
||
4 N :px 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133
|
||
5 N :dxz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139
|
||
6 N :dxz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045
|
||
7 N :dxz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823
|
||
8 N :fxxx 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668
|
||
9 N :fxyy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668
|
||
10 N :fxzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914
|
||
11 N :fxxx 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404
|
||
12 N :fxyy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404
|
||
13 N :fxzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524
|
||
14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446
|
||
15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446
|
||
16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 0.0000 -0.0832 -0.0592
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.1509 -0.0000 1.1496
|
||
2 N :px 0.7034 -0.0000 -0.1695
|
||
3 N :px -2.8201 0.0000 -1.3843
|
||
4 N :px -0.1882 0.0000 -0.4436
|
||
5 N :dxz 0.0352 -0.0000 0.7306
|
||
6 N :dxz 0.1052 0.0000 -2.2196
|
||
7 N :dxz 1.2006 -0.0000 0.5990
|
||
9 N :fxyy -0.0049 -0.0294 -0.0041
|
||
10 N :fxzz 0.0696 0.0000 -0.1742
|
||
11 N :fxxx 0.4145 0.0025 0.1259
|
||
12 N :fxyy 0.4145 -0.0074 0.1259
|
||
13 N :fxzz -0.6038 -0.0000 -0.0399
|
||
14 N :g500 0.0180 -0.1460 0.0663
|
||
15 N :g500 0.0180 0.4381 0.0663
|
||
16 N :g500 -0.0013 -0.0000 0.4183
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002
|
||
2 N :py 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767
|
||
3 N :py -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713
|
||
4 N :py 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133
|
||
5 N :dyz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139
|
||
6 N :dyz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045
|
||
7 N :dyz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823
|
||
8 N :fxxy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668
|
||
9 N :fyyy 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668
|
||
10 N :fyzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914
|
||
11 N :fxxy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404
|
||
12 N :fyyy 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404
|
||
13 N :fyzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524
|
||
14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446
|
||
15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446
|
||
16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 -0.0000 -0.0832 -0.0592
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.1509 -0.0000 1.1496
|
||
2 N :py 0.7034 -0.0000 -0.1695
|
||
3 N :py -2.8201 0.0000 -1.3843
|
||
4 N :py -0.1882 -0.0000 -0.4436
|
||
5 N :dyz 0.0352 -0.0000 0.7306
|
||
6 N :dyz 0.1052 0.0000 -2.2196
|
||
7 N :dyz 1.2006 -0.0000 0.5990
|
||
8 N :fxxy -0.0049 -0.0294 -0.0041
|
||
10 N :fyzz 0.0696 0.0000 -0.1742
|
||
11 N :fxxy 0.4145 -0.0074 0.1259
|
||
12 N :fyyy 0.4145 0.0025 0.1259
|
||
13 N :fyzz -0.6038 -0.0000 -0.0399
|
||
14 N :g500 0.0180 0.4381 0.0663
|
||
15 N :g500 0.0180 -0.1460 0.0663
|
||
16 N :g500 -0.0013 -0.0000 0.4183
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1614 0.2983 -0.1024 0.0000 0.3539 0.1839 1.8646
|
||
2 N :dxy -0.7192 -2.2241 0.7616 -0.0000 -1.4472 -0.5799 -5.6100
|
||
3 N :dxy 0.9189 0.6191 -0.4778 0.0000 0.1892 -0.0775 0.6534
|
||
4 N :fxyz -0.0003 -0.0203 -0.0746 -0.0000 -0.2076 -0.8300 0.1030
|
||
5 N :fxyz 0.0097 0.2409 0.8681 0.0000 -0.0588 0.5595 -0.0597
|
||
6 N :g500 0.0658 0.1400 -0.0480 0.2044 0.0713 0.0865 0.5309
|
||
7 N :g500 0.0658 0.1400 -0.0480 -0.2044 0.0713 0.0865 0.5309
|
||
8 N :g500 0.0669 0.1518 -0.0316 0.0000 0.6148 -0.1141 0.4783
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.0797
|
||
2 N :dxy 16.8987
|
||
3 N :dxy -1.1415
|
||
4 N :fxyz -0.0231
|
||
6 N :g500 -1.8420
|
||
7 N :g500 -1.8420
|
||
8 N :g500 -1.7885
|
||
|
||
Total CPU time used in SIRIUS : 0.60 seconds
|
||
Total wall time used in SIRIUS : 0.31 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:25:22 2020
|
||
Host name : nazare054.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3307467876120285
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3281801046465205
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3603065800655685
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3706281428916327
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3707892259058525
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3708481132442358
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3708638076775088
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3708730569893959
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3708751887594133
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3708741352857032
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3708743062062752
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3708741549930039
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3708741524429513
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.370874152443
|
||
Final 2-norm of the CC vector function: 1.76931744D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
|
||
Total MP2 energy: -109.3307467876
|
||
|
||
Total CC2 energy: -109.3708741524
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5415401686 14.7360575936
|
||
2 0.6362822840 17.3141216967
|
||
3 0.6397440292 17.4083205742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.829333983817776
|
||
@@ 1 2 -108.734591868414313
|
||
@@ 1 3 -108.731130123256236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3373 %
|
||
|
||
Double Excitation Contribution : 7.6627 %
|
||
|
||
||T1||/||T2|| : 3.4713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.940909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.057495 |
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | -0.057722 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117516 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192185
|
||
|
||
Printed all double excitations greater than 0.055363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1719 %
|
||
|
||
Double Excitation Contribution : 13.8281 %
|
||
|
||
||T1||/||T2|| : 2.4963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.867323 |
|
||
| 5 5 | 2 2 | 141 | | -0.208829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | -0.093780 |
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.102401 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.168880 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.102401 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.168880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
Printed all single excitations greater than 0.185658
|
||
|
||
Printed all double excitations greater than 0.074372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0351 %
|
||
|
||
Double Excitation Contribution : 8.9649 %
|
||
|
||
||T1||/||T2|| : 3.1866
|
||
|
||
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 | 82 | | 0.667124 |
|
||
| 3 3 | 1 1 | 97 | | -0.667124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.137600 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.095875 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.137600 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.095875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.190825
|
||
|
||
Printed all double excitations greater than 0.059883
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5204508503 14.1621880509
|
||
2 0.5934109728 16.1475339754
|
||
3 0.6328209656 17.2199344318
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.850423302106137
|
||
@@ 1 2 -108.777463179637039
|
||
@@ 1 3 -108.738053186817382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1901 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0410 % / 1.7689 %
|
||
|
||
||T1||/||T2|| : 5.8812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.955460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.044286 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.044286 |
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.034885 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057629 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.197170
|
||
|
||
|
||
Printed all double excitations greater than 0.033526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2635 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4703 % / 2.2662 %
|
||
|
||
||T1||/||T2|| : 5.0757
|
||
|
||
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 | 82 | | -0.259019 |
|
||
| 3 3 | 1 1 | 97 | | -0.259019 |
|
||
| 5 5 | 1 2 | 140 | | 0.822192 |
|
||
| 5 5 | 2 2 | 141 | | -0.311895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.047540 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.057154 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.063598 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.047540 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.057154 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.063598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.196228
|
||
|
||
|
||
Printed all double excitations greater than 0.038660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0733 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5898 % / 1.3369 %
|
||
|
||
||T1||/||T2|| : 5.7591
|
||
|
||
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 | 82 | | 0.628138 |
|
||
| 3 3 | 1 1 | 97 | | 0.628138 |
|
||
| 5 5 | 1 2 | 140 | | 0.277426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.034294 |
|
||
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.039434 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.034294 |
|
||
| 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.039434 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.099482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
|
||
Printed all single excitations greater than 0.197052
|
||
|
||
|
||
Printed all double excitations greater than 0.034215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4520760539 12.3016151959
|
||
2 0.5721825183 15.5698783442
|
||
3 0.6272072225 17.0671767109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.918798098500616
|
||
@@ 2 2 -108.798691634123273
|
||
@@ 2 3 -108.743666929936083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.1119 %
|
||
|
||
Double Excitation Contribution : 18.8881 %
|
||
|
||
||T1||/||T2|| : 2.0723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.869911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.094213 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.142739 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.242336 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.199028 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.106469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.180124
|
||
|
||
Printed all double excitations greater than 0.086921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5808 %
|
||
|
||
Double Excitation Contribution : 4.4192 %
|
||
|
||
||T1||/||T2|| : 4.6506
|
||
|
||
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 | 46 | | 0.970830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.070028 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050432 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.046246 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.063765 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.060182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195531
|
||
|
||
Printed all double excitations greater than 0.042044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5535 %
|
||
|
||
Double Excitation Contribution : 7.4465 %
|
||
|
||
||T1||/||T2|| : 3.5255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.917871 |
|
||
| 6 5 | 1 2 | 97 | | 0.244660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.072423 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.082415 |
|
||
| 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.057731 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.100803 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.098322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.192409
|
||
|
||
Printed all double excitations greater than 0.054576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3886318350 10.5752101794
|
||
2 0.5547573450 15.0957152572
|
||
3 0.6185179785 16.8307303525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.982242317407085
|
||
@@ 2 2 -108.816116807474856
|
||
@@ 2 3 -108.752356173989284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8834 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0431 % / 3.0735 %
|
||
|
||
||T1||/||T2|| : 4.8261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.962870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.043367 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.070962 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.069404 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.089425 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.054549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.195840
|
||
|
||
|
||
Printed all double excitations greater than 0.040579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4347 % / 0.9341 %
|
||
|
||
||T1||/||T2|| : 8.4887
|
||
|
||
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 | 46 | | 0.967549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | -0.024505 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.026603 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.026574 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.028195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198627
|
||
|
||
|
||
Printed all double excitations greater than 0.023399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9812 % / 2.2189 %
|
||
|
||
||T1||/||T2|| : 5.4999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.944909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.038112 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.040116 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.054230 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.037646 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.038582 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.042321 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.050042 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.051682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.196774
|
||
|
||
|
||
Printed all double excitations greater than 0.035778
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4520760539 12.3016151959
|
||
2 0.5721825183 15.5698783442
|
||
3 0.6272072225 17.0671767109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.918798098500616
|
||
@@ 3 2 -108.798691634123273
|
||
@@ 3 3 -108.743666929936026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.1119 %
|
||
|
||
Double Excitation Contribution : 18.8881 %
|
||
|
||
||T1||/||T2|| : 2.0723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.869911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.094213 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.199028 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.106469 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.242336 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.142739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.180124
|
||
|
||
Printed all double excitations greater than 0.086921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5808 %
|
||
|
||
Double Excitation Contribution : 4.4192 %
|
||
|
||
||T1||/||T2|| : 4.6506
|
||
|
||
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 | 54 | | 0.970830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050432 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.070028 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.046246 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.060182 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.063765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195531
|
||
|
||
Printed all double excitations greater than 0.042044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5535 %
|
||
|
||
Double Excitation Contribution : 7.4465 %
|
||
|
||
||T1||/||T2|| : 3.5255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.917871 |
|
||
| 7 5 | 1 2 | 97 | | 0.244660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.082415 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.072423 |
|
||
| 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.057731 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.098322 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.100803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.192409
|
||
|
||
Printed all double excitations greater than 0.054576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3886318350 10.5752101794
|
||
2 0.5547573450 15.0957152572
|
||
3 0.6185179785 16.8307303525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.982242317407085
|
||
@@ 3 2 -108.816116807474856
|
||
@@ 3 3 -108.752356173989227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8834 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0431 % / 3.0735 %
|
||
|
||
||T1||/||T2|| : 4.8261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.962870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.043367 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.089425 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.054549 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.070962 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.069404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.195840
|
||
|
||
|
||
Printed all double excitations greater than 0.040579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4347 % / 0.9341 %
|
||
|
||
||T1||/||T2|| : 8.4887
|
||
|
||
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 | 54 | | 0.967549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | -0.024505 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.028195 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.026603 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.026574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198627
|
||
|
||
|
||
Printed all double excitations greater than 0.023399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9812 % / 2.2189 %
|
||
|
||
||T1||/||T2|| : 5.4999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.944909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.038112 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.040116 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.042321 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.038582 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.054230 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.051682 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.050042 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.037646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.196774
|
||
|
||
|
||
Printed all double excitations greater than 0.035778
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
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 0.6397436502 17.4083102610
|
||
2 0.6467047071 17.5977302559
|
||
3 0.9165596483 24.9408567409
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.731130502260740
|
||
@@ 4 2 -108.724169445319049
|
||
@@ 4 3 -108.454314504154013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3962 %
|
||
|
||
Double Excitation Contribution : 12.6038 %
|
||
|
||
||T1||/||T2|| : 2.6333
|
||
|
||
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 | 40 | | 0.653654 |
|
||
| 3 2 | 1 1 | 25 | | 0.653653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.145491 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.124155 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.145491 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.124155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.186972
|
||
|
||
Printed all double excitations greater than 0.071004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5415 %
|
||
|
||
Double Excitation Contribution : 11.4585 %
|
||
|
||
||T1||/||T2|| : 2.7798
|
||
|
||
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 | 40 | | 0.658150 |
|
||
| 3 2 | 1 1 | 25 | | -0.658138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.127421 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.127421 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.127424 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.127424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.188193
|
||
|
||
Printed all double excitations greater than 0.067701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.6431 %
|
||
|
||
Double Excitation Contribution : 79.3569 %
|
||
|
||
||T1||/||T2|| : 0.5100
|
||
|
||
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 | 40 | | 0.151877 |
|
||
| 2 3 | 2 1 | 41 | | -0.276352 |
|
||
| 3 2 | 1 1 | 25 | | 0.151887 |
|
||
| 3 2 | 2 1 | 26 | | -0.276374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.464380 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.420186 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.464344 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.420144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.090869
|
||
|
||
Printed all double excitations greater than 0.178165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
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 0.6385007630 17.3744895810
|
||
2 0.6463040613 17.5868281289
|
||
3 0.9178241120 24.9752645495
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.732373389418228
|
||
@@ 4 2 -108.724570091128783
|
||
@@ 4 3 -108.453050040417196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4132 % / 2.6305 %
|
||
|
||
||T1||/||T2|| : 5.6440
|
||
|
||
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 | 40 | | 0.688413 |
|
||
| 3 2 | 1 1 | 25 | | 0.688382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.064870 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.053723 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.064874 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.053726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.196933
|
||
|
||
|
||
Printed all double excitations greater than 0.034893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4287 % / 3.1847 %
|
||
|
||
||T1||/||T2|| : 5.1647
|
||
|
||
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 | 40 | | -0.686674 |
|
||
| 3 2 | 1 1 | 25 | | 0.686678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.077830 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.054997 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.077831 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.054997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.196353
|
||
|
||
|
||
Printed all double excitations greater than 0.038018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.8217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2474 % / 48.9308 %
|
||
|
||
||T1||/||T2|| : 1.0166
|
||
|
||
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 | 40 | | 0.210208 |
|
||
| 2 3 | 2 1 | 41 | | -0.440644 |
|
||
| 3 2 | 1 1 | 25 | | 0.210300 |
|
||
| 3 2 | 2 1 | 26 | | -0.440828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.371584 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.322557 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.371421 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.322428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.142579
|
||
|
||
|
||
Printed all double excitations greater than 0.140254
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2693214554 7.3286096001
|
||
2 0.3639389597 9.9032828614
|
||
3 0.5160274758 14.0418219063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.101552696999093
|
||
@@ 5 2 -109.006935192743711
|
||
@@ 5 3 -108.854846676663016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9069 %
|
||
|
||
Double Excitation Contribution : 3.0931 %
|
||
|
||
||T1||/||T2|| : 5.5973
|
||
|
||
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 | 85 | | 0.690326 |
|
||
| 7 3 | 1 1 | 101 | | -0.690326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043892 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196883
|
||
|
||
Printed all double excitations greater than 0.035174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0386 %
|
||
|
||
Double Excitation Contribution : 3.9614 %
|
||
|
||
||T1||/||T2|| : 4.9238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | -0.527836 |
|
||
| 5 1 | 2 3 | 58 | | 0.310092 |
|
||
| 6 2 | 1 1 | 85 | | 0.533147 |
|
||
| 7 3 | 1 1 | 101 | | 0.533147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.056309 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.056309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195999
|
||
|
||
Printed all double excitations greater than 0.039807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3235 %
|
||
|
||
Double Excitation Contribution : 6.6765 %
|
||
|
||
||T1||/||T2|| : 3.7387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.848159 |
|
||
| 6 2 | 1 1 | 85 | | 0.260328 |
|
||
| 7 3 | 1 1 | 101 | | 0.260328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.081129 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105329 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.193208
|
||
|
||
Printed all double excitations greater than 0.051678
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1548534467 4.2137766352
|
||
2 0.2000238642 5.4429262192
|
||
3 0.3921611542 10.6712478386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.216020705712879
|
||
@@ 5 2 -109.170850288269051
|
||
@@ 5 3 -108.978712998261884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2396 % / 0.4503 %
|
||
|
||
||T1||/||T2|| : 11.9973
|
||
|
||
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 | 85 | | 0.690643 |
|
||
| 7 3 | 1 1 | 101 | | 0.690643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004066 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003365 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005105 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.007192 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006016 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005776 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005497 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003726 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005105 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005497 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007192 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006016 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005776 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003726 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004066 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003365 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.007141 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008609 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.012688 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.007033 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007812 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003610 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.014882 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003610 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003363 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003706 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003767 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.011815 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.012688 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.011394 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007033 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008582 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007812 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003940 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.014882 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007141 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008609 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007797 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005793 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003534 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003534 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003378 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008933 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004059 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003590 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005813 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008933 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005813 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003332 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005535 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008220 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006350 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006510 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004664 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006503 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003767 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.005393 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009033 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006195 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006879 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003709 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003884 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003994 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009033 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006195 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003378 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008933 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005813 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008933 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004059 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003590 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005813 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003332 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005535 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009033 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006195 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004664 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006503 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003767 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006350 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006510 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005393 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006879 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003709 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003884 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003994 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006195 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008220 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009033 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.011815 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.011394 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008582 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003940 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007797 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005793 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003363 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003706 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199309
|
||
|
||
|
||
Printed all double excitations greater than 0.003323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1816 % / 0.5509 %
|
||
|
||
||T1||/||T2|| : 11.6411
|
||
|
||
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 | 85 | | -0.694739 |
|
||
| 7 3 | 1 1 | 101 | | 0.694739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003769 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005187 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007484 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006228 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005966 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005831 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003806 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005187 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005831 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007484 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006228 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005966 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003806 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003769 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007482 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.008743 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.013293 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013345 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.009461 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.004633 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009295 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006767 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003923 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003514 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003457 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004333 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004599 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.015387 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003457 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003923 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004333 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004599 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.012210 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.013293 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008211 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013345 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.007881 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.009461 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.004633 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.015387 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007482 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008743 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009295 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006767 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003514 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008801 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004269 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003716 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005781 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003431 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005348 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009154 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.006253 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006828 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.004674 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006856 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.003770 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005302 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003549 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008730 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006088 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008801 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004269 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003716 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005781 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003431 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005348 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004674 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006856 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003770 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003549 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006253 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006828 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005302 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006088 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009154 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008730 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004899 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004225 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.004095 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004828 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004328 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004899 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004225 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.012210 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008211 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007881 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.004095 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004828 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199266
|
||
|
||
|
||
Printed all double excitations greater than 0.003424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5187 % / 1.0431 %
|
||
|
||
||T1||/||T2|| : 7.9390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.880733 |
|
||
| 5 1 | 2 3 | 58 | | -0.423881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043115 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043115 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.034899 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.034899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198432
|
||
|
||
|
||
Printed all double excitations greater than 0.024995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2346932161 6.3863272760
|
||
2 0.4674484971 12.7199206539
|
||
3 0.6533520968 17.7786149307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.136180936296483
|
||
@@ 6 2 -108.903425655308780
|
||
@@ 6 3 -108.717522055632315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7494 %
|
||
|
||
Double Excitation Contribution : 6.2506 %
|
||
|
||
||T1||/||T2|| : 3.8728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.955994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063559 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.066534 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.105760 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.127186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193649
|
||
|
||
Printed all double excitations greater than 0.050003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1427 %
|
||
|
||
Double Excitation Contribution : 2.8573 %
|
||
|
||
||T1||/||T2|| : 5.8308
|
||
|
||
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 | 49 | | 0.900884 |
|
||
| 5 2 | 2 1 | 50 | | -0.366090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.036181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.197122
|
||
|
||
Printed all double excitations greater than 0.033807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5867 %
|
||
|
||
Double Excitation Contribution : 6.4133 %
|
||
|
||
||T1||/||T2|| : 3.8200
|
||
|
||
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 | 49 | | 0.336978 |
|
||
| 5 2 | 2 1 | 50 | | 0.899626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.096933 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | -0.060087 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.108276 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.058407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193480
|
||
|
||
Printed all double excitations greater than 0.050649
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2002639159 5.4494583594
|
||
2 0.4238747780 11.5342194413
|
||
3 0.6456069227 17.5678580230
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.170610236528034
|
||
@@ 6 2 -108.946999374435336
|
||
@@ 6 3 -108.725267229714589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5375 % / 1.1835 %
|
||
|
||
||T1||/||T2|| : 7.5568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.976716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.027987 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051816 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.040678 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.040642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198272
|
||
|
||
|
||
Printed all double excitations greater than 0.026238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1884 % / 0.5921 %
|
||
|
||
||T1||/||T2|| : 11.2744
|
||
|
||
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 | 49 | | 0.884081 |
|
||
| 5 2 | 2 1 | 50 | | -0.411323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004767 |
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.013561 |
|
||
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003966 |
|
||
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | -0.003835 |
|
||
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.007320 |
|
||
| 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | -0.004668 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.004190 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.010267 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006928 |
|
||
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006732 |
|
||
| 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004102 |
|
||
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005922 |
|
||
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007400 |
|
||
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | 0.003944 |
|
||
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | 0.005290 |
|
||
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.003812 |
|
||
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007400 |
|
||
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.003812 |
|
||
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.003878 |
|
||
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | 0.009593 |
|
||
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.007253 |
|
||
| 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | 0.003538 |
|
||
| 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003853 |
|
||
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | 0.004304 |
|
||
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.004322 |
|
||
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | -0.007271 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.004207 |
|
||
| 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003801 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005804 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007619 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.012879 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.013050 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | -0.009300 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | -0.011555 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.004683 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.004263 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.009530 |
|
||
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | 0.006034 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.008435 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.003565 |
|
||
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.006297 |
|
||
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.012911 |
|
||
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | -0.009653 |
|
||
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.004563 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.016141 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.004157 |
|
||
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | -0.003921 |
|
||
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.003861 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.004320 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.004806 |
|
||
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | 0.004481 |
|
||
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | -0.004150 |
|
||
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003861 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010248 |
|
||
| 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | -0.005187 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.007090 |
|
||
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004343 |
|
||
| 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | -0.004406 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | -0.004347 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.005246 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | -0.005023 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007827 |
|
||
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | -0.007819 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | -0.005387 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | -0.005033 |
|
||
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.007410 |
|
||
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.006906 |
|
||
| 6 1 1 1 | 6 20 1 3 | 6 74 | (-) 27368 | -0.003590 |
|
||
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.005443 |
|
||
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.003868 |
|
||
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.003947 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.010664 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003807 |
|
||
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004568 |
|
||
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.005135 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.005076 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004196 |
|
||
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006014 |
|
||
| 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | 0.003899 |
|
||
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.009269 |
|
||
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.005359 |
|
||
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007237 |
|
||
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.004100 |
|
||
| 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003763 |
|
||
| 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | -0.004252 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005413 |
|
||
| 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.004269 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.006812 |
|
||
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | 0.005669 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.003979 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003778 |
|
||
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.004174 |
|
||
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004650 |
|
||
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.004985 |
|
||
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004650 |
|
||
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | -0.003756 |
|
||
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.007548 |
|
||
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004271 |
|
||
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004568 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004180 |
|
||
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004675 |
|
||
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004831 |
|
||
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.006857 |
|
||
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | 0.005150 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010411 |
|
||
| 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.003720 |
|
||
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | -0.004278 |
|
||
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.003990 |
|
||
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | -0.007120 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.005166 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003800 |
|
||
| 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.199218
|
||
|
||
|
||
Printed all double excitations greater than 0.003534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6640 % / 1.5228 %
|
||
|
||
||T1||/||T2|| : 6.6879
|
||
|
||
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 | 49 | | 0.405429 |
|
||
| 5 2 | 2 1 | 50 | | 0.869715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.042860 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.048481 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | -0.030374 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | -0.029838 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.042635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.197801
|
||
|
||
|
||
Printed all double excitations greater than 0.029576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2346932161 6.3863272760
|
||
2 0.4674484971 12.7199206539
|
||
3 0.6533520968 17.7786149307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.136180936296483
|
||
@@ 7 2 -108.903425655308766
|
||
@@ 7 3 -108.717522055632301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7494 %
|
||
|
||
Double Excitation Contribution : 6.2506 %
|
||
|
||
||T1||/||T2|| : 3.8728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.955994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063559 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.066534 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.127186 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.105760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193649
|
||
|
||
Printed all double excitations greater than 0.050003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1427 %
|
||
|
||
Double Excitation Contribution : 2.8573 %
|
||
|
||
||T1||/||T2|| : 5.8308
|
||
|
||
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 | 57 | | 0.900884 |
|
||
| 5 3 | 2 1 | 58 | | -0.366090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.036181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.197122
|
||
|
||
Printed all double excitations greater than 0.033807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5867 %
|
||
|
||
Double Excitation Contribution : 6.4133 %
|
||
|
||
||T1||/||T2|| : 3.8200
|
||
|
||
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 | 57 | | 0.336978 |
|
||
| 5 3 | 2 1 | 58 | | 0.899626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.108276 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.058407 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.096933 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | -0.060087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193480
|
||
|
||
Printed all double excitations greater than 0.050649
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2002639159 5.4494583594
|
||
2 0.4238747780 11.5342194413
|
||
3 0.6456069227 17.5678580230
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.170610236528034
|
||
@@ 7 2 -108.946999374435322
|
||
@@ 7 3 -108.725267229714589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5375 % / 1.1835 %
|
||
|
||
||T1||/||T2|| : 7.5568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.976716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.027987 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.040678 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.040642 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198272
|
||
|
||
|
||
Printed all double excitations greater than 0.026238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1884 % / 0.5921 %
|
||
|
||
||T1||/||T2|| : 11.2744
|
||
|
||
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 | 57 | | 0.884081 |
|
||
| 5 3 | 2 1 | 58 | | -0.411323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004767 |
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.013561 |
|
||
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003966 |
|
||
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | -0.003835 |
|
||
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.007320 |
|
||
| 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | -0.004668 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.004190 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.010267 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006928 |
|
||
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006732 |
|
||
| 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004102 |
|
||
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005922 |
|
||
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007400 |
|
||
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.003812 |
|
||
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007400 |
|
||
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | 0.003944 |
|
||
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | 0.005290 |
|
||
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | -0.003812 |
|
||
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.003878 |
|
||
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | 0.009593 |
|
||
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.007253 |
|
||
| 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | 0.003538 |
|
||
| 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003853 |
|
||
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.004806 |
|
||
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | 0.004481 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | 0.006034 |
|
||
| 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003801 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.003565 |
|
||
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.006297 |
|
||
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.012911 |
|
||
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | -0.009653 |
|
||
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.004563 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.016141 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.004157 |
|
||
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | -0.003921 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.008435 |
|
||
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.003861 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.004207 |
|
||
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007619 |
|
||
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.013050 |
|
||
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | -0.011555 |
|
||
| 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.004263 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.005166 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.009530 |
|
||
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | 0.004304 |
|
||
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.004322 |
|
||
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | -0.007271 |
|
||
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | -0.003756 |
|
||
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004568 |
|
||
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004180 |
|
||
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | -0.004150 |
|
||
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003861 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010248 |
|
||
| 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | -0.005187 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.010664 |
|
||
| 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | -0.004252 |
|
||
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004650 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003807 |
|
||
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004568 |
|
||
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.005135 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.005076 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004196 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | -0.007819 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | -0.005387 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | -0.005033 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.007410 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.007548 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.009269 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004271 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.005359 |
|
||
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006014 |
|
||
| 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | 0.003899 |
|
||
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007237 |
|
||
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.004100 |
|
||
| 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.004269 |
|
||
| 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003763 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005413 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.003979 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003778 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.006812 |
|
||
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | 0.005669 |
|
||
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.006906 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004675 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.005443 |
|
||
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004650 |
|
||
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.004985 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.007090 |
|
||
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004343 |
|
||
| 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | -0.004406 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | -0.004347 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.005246 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | -0.005023 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007827 |
|
||
| 3 2 5 2 | 4 4 1 1 | 88 85 | (-) 36684 | -0.003590 |
|
||
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.004174 |
|
||
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.003868 |
|
||
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.003947 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003800 |
|
||
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.006857 |
|
||
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.004320 |
|
||
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | 0.005150 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010411 |
|
||
| 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.003720 |
|
||
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | -0.004278 |
|
||
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.003990 |
|
||
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | -0.007120 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003801 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004831 |
|
||
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005804 |
|
||
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.012879 |
|
||
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | 0.009300 |
|
||
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.004683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.199218
|
||
|
||
|
||
Printed all double excitations greater than 0.003534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6640 % / 1.5228 %
|
||
|
||
||T1||/||T2|| : 6.6879
|
||
|
||
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 | 57 | | 0.405429 |
|
||
| 5 3 | 2 1 | 58 | | 0.869715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.042635 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.048481 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | -0.029838 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.042860 |
|
||
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | 0.030374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.197801
|
||
|
||
|
||
Printed all double excitations greater than 0.029576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2407831844 6.5520437411
|
||
2 0.2693215295 7.3286116157
|
||
3 0.7537697705 20.5111188298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.130090968076942
|
||
@@ 8 2 -109.101552622927272
|
||
@@ 8 3 -108.617104381982699
|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 6.5520 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 97.4155 %
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Double Excitation Contribution : 2.5845 %
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||T1||/||T2|| : 6.1394
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 6 3 | 1 1 | 41 | | 0.690669 |
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| 7 2 | 1 1 | 25 | | -0.690665 |
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+-----------------------------------------------------------------------------+
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| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.010301 |
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| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.012033 |
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| 5 4 1 1 | 9 8 2 3 | 37 24 | 3947 | -0.007531 |
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| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.010303 |
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| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.012033 |
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| 5 4 1 1 | 24 8 2 3 | 52 24 | 3962 | 0.007531 |
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| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.007591 |
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| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.015038 |
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| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.012755 |
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| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.011890 |
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| 1 4 5 1 | 1 4 1 2 | 117 12 | 1987 | 0.006546 |
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| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.007591 |
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| 1 4 5 1 | 16 4 1 2 | 132 12 | 2002 | -0.006545 |
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| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.015040 |
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| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.012755 |
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| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.011890 |
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| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011137 |
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| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008475 |
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| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010573 |
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| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008453 |
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| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008584 |
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| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.031084 |
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| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.021115 |
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| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.018734 |
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| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007930 |
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| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008269 |
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| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.027350 |
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| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.024647 |
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| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.018499 |
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| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007649 |
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| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008269 |
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| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008813 |
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| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008588 |
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| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.027349 |
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| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.024646 |
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| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.018500 |
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| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007649 |
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| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008269 |
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| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.031084 |
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| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.021116 |
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| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.018733 |
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| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007931 |
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| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008269 |
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| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008810 |
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| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010572 |
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| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008453 |
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| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011138 |
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| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008475 |
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| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | -0.006496 |
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| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | 0.006496 |
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| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006877 |
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| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.018874 |
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| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011959 |
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| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018875 |
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| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011959 |
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| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007222 |
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| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.011096 |
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| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007113 |
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| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007113 |
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| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018925 |
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| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018925 |
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| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012598 |
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| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012598 |
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| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006877 |
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| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018875 |
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| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011959 |
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| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.018875 |
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| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011959 |
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| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007219 |
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| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.011096 |
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| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018925 |
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| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007114 |
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| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007114 |
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| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012599 |
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| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012599 |
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| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018925 |
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| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008586 |
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| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.008269 |
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| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.010433 |
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| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006916 |
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| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.010997 |
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| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007071 |
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| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006939 |
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| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008812 |
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| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006816 |
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| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.009346 |
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| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008269 |
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| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006982 |
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| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008586 |
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| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.009346 |
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| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008269 |
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| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008812 |
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| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.008269 |
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| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006815 |
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| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.010996 |
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| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006939 |
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| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006981 |
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| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.010431 |
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| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006916 |
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| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007070 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9853
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Printed all single excitations greater than 0.197399
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Printed all double excitations greater than 0.006431
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 7.3286 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 96.9070 %
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Double Excitation Contribution : 3.0930 %
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||T1||/||T2|| : 5.5974
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 6 3 | 1 1 | 41 | | 0.690325 |
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| 7 2 | 1 1 | 25 | | 0.690327 |
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+-----------------------------------------------------------------------------+
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| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043892 |
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| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043892 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9782
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Printed all single excitations greater than 0.196883
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Printed all double excitations greater than 0.035174
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Analysis of the Coupled Cluster Excitation Vector Number : 3
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-------------------------------------------------------------
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Excitation Energy : 20.5111 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 93.6313 %
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Double Excitation Contribution : 6.3687 %
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||T1||/||T2|| : 3.8343
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 6 3 | 2 1 | 42 | | 0.675579 |
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| 7 2 | 2 1 | 26 | | 0.675624 |
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+-----------------------------------------------------------------------------+
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| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.069662 |
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| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.080726 |
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| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.080738 |
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| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.069648 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9673
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Printed all single excitations greater than 0.193527
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Printed all double excitations greater than 0.050473
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*******************************************************************************
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--------------------------
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Symmetry class Nr.: 8
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Multiplicity : 3
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--------------------------
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Length of Excitation vectors in this class is: 98992
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Converging for 3 roots.
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Start vector guessed from diagonal
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... selected element no. 25
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Start vector guessed from diagonal
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... selected element no. 41
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Start vector guessed from diagonal
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... selected element no. 26
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SYMMETRY CLASS NR. 8
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MULTIPLICITY 3
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CC2 right excitation energies:
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====================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 0.2000224456 5.4428876175
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2 0.2381537887 6.4804942465
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3 0.7504281603 20.4201889933
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Total excited state energies for states of symmetry/spin 8 3
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Excitation no. Energy (Hartree)
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-------------------------------------
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@@ 8 1 -109.170851706855956
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@@ 8 2 -109.132720363701495
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@@ 8 3 -108.620445992093224
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 5.4429 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 99.2675 %
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Double Excitation Contribution (+/-): 0.1816 % / 0.5509 %
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||T1||/||T2|| : 11.6409
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 6 3 | 1 1 | 41 | | 0.694747 |
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| 7 2 | 1 1 | 25 | | 0.694732 |
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+-----------------------------------------------------------------------------+
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| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005189 |
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| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005831 |
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| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003806 |
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| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005188 |
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| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005832 |
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| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003806 |
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| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003768 |
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| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.007485 |
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| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.006228 |
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| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005966 |
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| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003769 |
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| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.007485 |
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| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.006228 |
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| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005967 |
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| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004199 |
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| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005443 |
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| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004288 |
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| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.013082 |
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| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.009677 |
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| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008458 |
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| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.015594 |
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| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.011151 |
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| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.009747 |
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| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.004141 |
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| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.012209 |
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| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.015592 |
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| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.008211 |
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| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.011150 |
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| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007881 |
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| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.009747 |
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| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.004140 |
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| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.013084 |
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| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009677 |
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| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008458 |
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| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005443 |
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| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004288 |
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| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004199 |
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| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008802 |
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| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005781 |
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| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004269 |
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| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003717 |
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| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003431 |
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| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005348 |
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| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009154 |
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| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.006254 |
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| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006828 |
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| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.004675 |
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| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.006856 |
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| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003770 |
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| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003549 |
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| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.005302 |
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| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004828 |
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| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008731 |
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| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006088 |
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| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004269 |
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| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003716 |
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| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008802 |
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| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005782 |
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| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003430 |
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| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.005347 |
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| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008731 |
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| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.004674 |
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| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.006856 |
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| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003770 |
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| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.006254 |
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| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006828 |
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| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.005302 |
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| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003549 |
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| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006088 |
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| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009154 |
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| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004828 |
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| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004899 |
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| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004225 |
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| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004095 |
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| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003706 |
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| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005241 |
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| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003457 |
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| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004328 |
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| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004899 |
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| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004225 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004328 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.012210 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.008211 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007881 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004095 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005241 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003706 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199266
|
||
|
||
|
||
Printed all double excitations greater than 0.003424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2181 % / 0.7380 %
|
||
|
||
||T1||/||T2|| : 10.1779
|
||
|
||
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 | 41 | | -0.696266 |
|
||
| 7 2 | 1 1 | 25 | | 0.696271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.021798 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.021798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199042
|
||
|
||
|
||
Printed all double excitations greater than 0.019556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4074 % / 1.3873 %
|
||
|
||
||T1||/||T2|| : 7.3971
|
||
|
||
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 | 42 | | 0.688542 |
|
||
| 7 2 | 2 1 | 26 | | 0.688560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.030604 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.036075 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.036083 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.030596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198197
|
||
|
||
|
||
Printed all double excitations greater than 0.026794
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3708741524429513
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1397488786555954
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2295907745705534
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2348132138073282
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2408311143710904
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2428062440754388
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2433098268759863
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2434592807836253
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2435137771812776
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2435166872495813
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2435154721743658
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2435170023157127
|
||
Iter. 12: Coupled cluster CCSD energy : -109.2435162483368032
|
||
Iter. 13: Coupled cluster CCSD energy : -109.2435166229964238
|
||
Iter. 14: Coupled cluster CCSD energy : -109.2435166123783574
|
||
Iter. 15: Coupled cluster CCSD energy : -109.2435166862840106
|
||
Iter. 16: Coupled cluster CCSD energy : -109.2435167295221135
|
||
Iter. 17: Coupled cluster CCSD energy : -109.2435167370479263
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.243516737048
|
||
Final 2-norm of the CC vector function: 2.47688171D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
|
||
Total RSTAR energy: -109.3708741524
|
||
|
||
Total CCSD energy: -109.2435167370
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.3234661432 8.8019615012
|
||
2 0.4567154404 12.4278593223
|
||
3 0.4626759091 12.5900519271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.920050593859230
|
||
@@ 1 2 -108.786801296686690
|
||
@@ 1 3 -108.780840827953725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3613 %
|
||
|
||
Double Excitation Contribution : 98.6387 %
|
||
|
||
||T1||/||T2|| : 0.1175
|
||
|
||
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 | 82 | | -0.069095 |
|
||
| 2 2 | 2 1 | 83 | | -0.026807 |
|
||
| 3 3 | 1 1 | 97 | | -0.069095 |
|
||
| 3 3 | 2 1 | 98 | | -0.026807 |
|
||
| 5 5 | 1 2 | 140 | | -0.030260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.387260 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.387260 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.750336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
Printed all single excitations greater than 0.023335
|
||
|
||
Printed all double excitations greater than 0.198634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1328 %
|
||
|
||
Double Excitation Contribution : 84.8672 %
|
||
|
||
||T1||/||T2|| : 0.4223
|
||
|
||
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 | 82 | | -0.256125 |
|
||
| 3 3 | 1 1 | 97 | | 0.256125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.565376 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.565376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8778
|
||
|
||
Printed all single excitations greater than 0.077802
|
||
|
||
Printed all double excitations greater than 0.184247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3763 %
|
||
|
||
Double Excitation Contribution : 99.6237 %
|
||
|
||
||T1||/||T2|| : 0.0615
|
||
|
||
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 | 82 | | -0.038435 |
|
||
| 2 2 | 2 1 | 83 | | -0.012830 |
|
||
| 3 3 | 1 1 | 97 | | 0.038435 |
|
||
| 3 3 | 2 1 | 98 | | 0.012830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.659194 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.659194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9340
|
||
|
||
Printed all single excitations greater than 0.012268
|
||
|
||
Printed all double excitations greater than 0.199623
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.5112162492 13.9109017727
|
||
2 0.5283417970 14.3769116328
|
||
3 0.5691047674 15.4861284824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.732300487798938
|
||
@@ 1 2 -108.715174940031915
|
||
@@ 1 3 -108.674411969611214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.1677 %
|
||
|
||
Double Excitation Contribution (+/-): 62.7476 % / 13.0847 %
|
||
|
||
||T1||/||T2|| : 0.5645
|
||
|
||
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 | 82 | | -0.283518 |
|
||
| 3 3 | 1 1 | 97 | | -0.283518 |
|
||
| 5 5 | 1 2 | 140 | | 0.208437 |
|
||
| 5 5 | 2 2 | 141 | | -0.102421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.196401 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.196401 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.737537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9142
|
||
|
||
|
||
Printed all single excitations greater than 0.098321
|
||
|
||
|
||
Printed all double excitations greater than 0.174163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4055 % / 1.3041 %
|
||
|
||
||T1||/||T2|| : 7.5824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.957466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.028479 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037752 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.198283
|
||
|
||
|
||
Printed all double excitations greater than 0.026150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8895 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2959 % / 32.8146 %
|
||
|
||
||T1||/||T2|| : 1.3898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.704668 |
|
||
| 5 5 | 2 2 | 141 | | -0.325459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.342890 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | 0.177348 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.342890 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | 0.177348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.162345
|
||
|
||
|
||
Printed all double excitations greater than 0.116808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.3949390651 10.7468386387
|
||
2 0.5029181676 13.6850994857
|
||
3 0.5264991253 14.3267699837
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.848577671992729
|
||
@@ 2 2 -108.740598569411205
|
||
@@ 2 3 -108.717017611786318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.0339 %
|
||
|
||
Double Excitation Contribution : 60.9661 %
|
||
|
||
||T1||/||T2|| : 0.8002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.604775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.584789 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.180678 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.415540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.124954
|
||
|
||
Printed all double excitations greater than 0.156162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.4404 %
|
||
|
||
Double Excitation Contribution : 62.5596 %
|
||
|
||
||T1||/||T2|| : 0.7736
|
||
|
||
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 | 46 | | 0.134744 |
|
||
| 6 5 | 1 2 | 97 | | 0.586701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.522620 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.485945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9336
|
||
|
||
Printed all single excitations greater than 0.122377
|
||
|
||
Printed all double excitations greater than 0.158189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.0979 %
|
||
|
||
Double Excitation Contribution : 51.9021 %
|
||
|
||
||T1||/||T2|| : 0.9627
|
||
|
||
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 | 46 | | 0.478361 |
|
||
| 6 5 | 1 2 | 97 | | -0.481906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.401108 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.482830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9247
|
||
|
||
Printed all single excitations greater than 0.138705
|
||
|
||
Printed all double excitations greater than 0.144086
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.3713171662 10.1040540740
|
||
2 0.3911157054 10.6427997291
|
||
3 0.4541828742 12.3589446920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.872199570820143
|
||
@@ 2 2 -108.852401031687151
|
||
@@ 2 3 -108.789333862827192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1488 % / 7.4345 %
|
||
|
||
||T1||/||T2|| : 3.4910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.944582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.151045 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.172527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.192267
|
||
|
||
|
||
Printed all double excitations greater than 0.055076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9386 %
|
||
|
||
Double Excitation Contribution (+/-): 9.8826 % / 84.1788 %
|
||
|
||
||T1||/||T2|| : 0.2513
|
||
|
||
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 | 46 | | -0.060780 |
|
||
| 2 1 | 1 3 | 31 | | -0.162774 |
|
||
| 6 5 | 1 2 | 97 | | 0.145481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.615871 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.301715 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.627299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.048738
|
||
|
||
|
||
Printed all double excitations greater than 0.193971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.4022 %
|
||
|
||
Double Excitation Contribution (+/-): 33.2993 % / 38.2985 %
|
||
|
||
||T1||/||T2|| : 0.6298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.513832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.561209 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.466185 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.354327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.106587
|
||
|
||
|
||
Printed all double excitations greater than 0.169231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.3949390651 10.7468386387
|
||
2 0.5029181676 13.6850994857
|
||
3 0.5264991253 14.3267699837
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.848577671992743
|
||
@@ 3 2 -108.740598569411205
|
||
@@ 3 3 -108.717017611786318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.0339 %
|
||
|
||
Double Excitation Contribution : 60.9661 %
|
||
|
||
||T1||/||T2|| : 0.8002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.604775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.180678 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.584789 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.415540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.124954
|
||
|
||
Printed all double excitations greater than 0.156162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.4404 %
|
||
|
||
Double Excitation Contribution : 62.5596 %
|
||
|
||
||T1||/||T2|| : 0.7736
|
||
|
||
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 | 54 | | 0.134744 |
|
||
| 7 5 | 1 2 | 97 | | 0.586701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.485945 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.522620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9336
|
||
|
||
Printed all single excitations greater than 0.122377
|
||
|
||
Printed all double excitations greater than 0.158189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.0979 %
|
||
|
||
Double Excitation Contribution : 51.9021 %
|
||
|
||
||T1||/||T2|| : 0.9627
|
||
|
||
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 | 54 | | 0.478361 |
|
||
| 7 5 | 1 2 | 97 | | -0.481906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.401108 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.482830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9247
|
||
|
||
Printed all single excitations greater than 0.138705
|
||
|
||
Printed all double excitations greater than 0.144086
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.3713171662 10.1040540740
|
||
2 0.3911157054 10.6427997291
|
||
3 0.4541828742 12.3589446920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.872199570820143
|
||
@@ 3 2 -108.852401031687165
|
||
@@ 3 3 -108.789333862827178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1488 % / 7.4345 %
|
||
|
||
||T1||/||T2|| : 3.4910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.944582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.151045 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.172527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.192267
|
||
|
||
|
||
Printed all double excitations greater than 0.055076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9386 %
|
||
|
||
Double Excitation Contribution (+/-): 9.8826 % / 84.1788 %
|
||
|
||
||T1||/||T2|| : 0.2513
|
||
|
||
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 | 54 | | -0.060780 |
|
||
| 3 1 | 1 3 | 31 | | -0.162774 |
|
||
| 7 5 | 1 2 | 97 | | 0.145481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.615871 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.301715 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.627299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.048738
|
||
|
||
|
||
Printed all double excitations greater than 0.193971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.4022 %
|
||
|
||
Double Excitation Contribution (+/-): 33.2993 % / 38.2985 %
|
||
|
||
||T1||/||T2|| : 0.6298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.513832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.466185 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.561209 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.354327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.106587
|
||
|
||
|
||
Printed all double excitations greater than 0.169231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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 0.3838305668 10.4445610241
|
||
2 0.4567151857 12.4278523925
|
||
3 0.4626757089 12.5900464797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.859686170271630
|
||
@@ 4 2 -108.786801551350408
|
||
@@ 4 3 -108.780841028141154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0306 %
|
||
|
||
Double Excitation Contribution : 99.9694 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
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 | 44 | | 0.011810 |
|
||
| 2 3 | 11 1 | 50 | | 0.003585 |
|
||
| 3 2 | 5 1 | 29 | | -0.011810 |
|
||
| 3 2 | 11 1 | 35 | | -0.003585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.489307 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.489306 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.489306 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.489307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.003499
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8250 %
|
||
|
||
Double Excitation Contribution : 91.1750 %
|
||
|
||
||T1||/||T2|| : 0.3111
|
||
|
||
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 | 40 | | -0.195592 |
|
||
| 3 2 | 1 1 | 25 | | -0.195592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.550727 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.312780 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.550728 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.312779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.059414
|
||
|
||
Printed all double excitations greater than 0.190971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1949 %
|
||
|
||
Double Excitation Contribution : 99.8051 %
|
||
|
||
||T1||/||T2|| : 0.0442
|
||
|
||
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 | 40 | | 0.027661 |
|
||
| 2 3 | 2 1 | 41 | | 0.009232 |
|
||
| 3 2 | 1 1 | 25 | | 0.027661 |
|
||
| 3 2 | 2 1 | 26 | | 0.009232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.361907 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.587608 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.361907 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.587607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.008829
|
||
|
||
Printed all double excitations greater than 0.199805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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 0.3221009465 8.7648126097
|
||
2 0.3814342816 10.3793547888
|
||
3 0.4789340767 13.0324591716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.921415790546050
|
||
@@ 4 2 -108.862082455398024
|
||
@@ 4 3 -108.764582660374543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0762 % / 99.5784 %
|
||
|
||
||T1||/||T2|| : 0.0589
|
||
|
||
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 | 40 | | -0.036408 |
|
||
| 3 2 | 1 1 | 25 | | -0.036408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488871 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.481310 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488871 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.481310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.011754
|
||
|
||
|
||
Printed all double excitations greater than 0.199654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1785 % / 98.3542 %
|
||
|
||
||T1||/||T2|| : 0.1220
|
||
|
||
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 | 40 | | 0.079907 |
|
||
| 3 2 | 1 1 | 25 | | -0.079907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.496229 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.470159 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.496229 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.470159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.024226
|
||
|
||
|
||
Printed all double excitations greater than 0.198527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7067 %
|
||
|
||
Double Excitation Contribution (+/-): 6.2570 % / 72.0363 %
|
||
|
||
||T1||/||T2|| : 0.5265
|
||
|
||
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 | 40 | | -0.307707 |
|
||
| 3 2 | 1 1 | 25 | | 0.307707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.245598 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.367718 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.397951 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.367718 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.397951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9148
|
||
|
||
|
||
Printed all single excitations greater than 0.093181
|
||
|
||
|
||
Printed all double excitations greater than 0.176967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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 0.1973676869 5.3706479583
|
||
2 0.3274528516 8.9104453547
|
||
3 0.5464460902 14.8695545102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.046149050168864
|
||
@@ 5 2 -108.916063885478749
|
||
@@ 5 3 -108.697070646856275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2824 %
|
||
|
||
Double Excitation Contribution : 4.7176 %
|
||
|
||
||T1||/||T2|| : 4.4941
|
||
|
||
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 | 85 | | 0.683148 |
|
||
| 7 3 | 1 1 | 101 | | -0.683148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.049106 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.064038 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.064038 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.049106 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.057144 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.057144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.195225
|
||
|
||
Printed all double excitations greater than 0.043440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5697 %
|
||
|
||
Double Excitation Contribution : 4.4303 %
|
||
|
||
||T1||/||T2|| : 4.6445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | -0.550839 |
|
||
| 5 1 | 2 3 | 58 | | 0.351421 |
|
||
| 6 2 | 1 1 | 85 | | 0.504147 |
|
||
| 7 3 | 1 1 | 101 | | 0.504147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.047207 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.195520
|
||
|
||
Printed all double excitations greater than 0.042097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1052 %
|
||
|
||
Double Excitation Contribution : 5.8948 %
|
||
|
||
||T1||/||T2|| : 3.9955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.785866 |
|
||
| 5 1 | 2 3 | 58 | | 0.267430 |
|
||
| 6 2 | 1 1 | 85 | | 0.289065 |
|
||
| 7 3 | 1 1 | 101 | | 0.289065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.052120 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.066206 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.070594 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.070594 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.053998 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.053998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.194016
|
||
|
||
Printed all double excitations greater than 0.048559
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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 0.0611370269 1.6636231298
|
||
2 0.1239896574 3.3739302043
|
||
3 0.3536786199 9.6240848123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.182379710099013
|
||
@@ 5 2 -109.119527079695132
|
||
@@ 5 3 -108.889838117172033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1728 % / 0.4191 %
|
||
|
||
||T1||/||T2|| : 12.9597
|
||
|
||
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 | 85 | | 0.690457 |
|
||
| 7 3 | 1 1 | 101 | | 0.690457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004180 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003585 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003859 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006089 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005422 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004981 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004874 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003859 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004874 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006089 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005422 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004981 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004180 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003585 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003407 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004840 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003159 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003663 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004131 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.007095 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003159 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003663 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004131 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003178 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003331 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003284 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.008102 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004840 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008890 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006027 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.007095 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003407 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006691 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004800 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003145 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003145 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003768 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010287 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004870 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004035 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006345 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010287 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006345 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004359 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003460 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003854 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003287 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003313 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006574 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003614 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003216 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004359 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003513 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012163 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003443 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004524 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005435 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005300 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004228 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.003655 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010481 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006666 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006637 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003306 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003713 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003567 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010481 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006666 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003624 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003370 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003768 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010287 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006345 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010287 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004870 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004035 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006345 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003460 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003854 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003287 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003313 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006574 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004359 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003614 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003216 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004359 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003513 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010481 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006666 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005300 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004524 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005435 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004228 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006637 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003306 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003713 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003567 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006666 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012163 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003443 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003655 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010481 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003624 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003370 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008102 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008890 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006027 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006691 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004800 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003178 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003331 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199407
|
||
|
||
|
||
Printed all double excitations greater than 0.003077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 0.6087 %
|
||
|
||
||T1||/||T2|| : 11.8932
|
||
|
||
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 | 85 | | -0.694432 |
|
||
| 7 3 | 1 1 | 101 | | 0.694432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.016970 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.016970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.016757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2026 % / 0.9744 %
|
||
|
||
||T1||/||T2|| : 9.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.852549 |
|
||
| 5 1 | 2 3 | 58 | | -0.474653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030837 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021698
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.1996493648 5.4327355739
|
||
2 0.4004070581 10.8956302982
|
||
3 0.6124128654 16.6646017759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.043867372210030
|
||
@@ 6 2 -108.843109678953695
|
||
@@ 6 3 -108.631103871633940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5841 %
|
||
|
||
Double Excitation Contribution : 5.4159 %
|
||
|
||
||T1||/||T2|| : 4.1790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.961090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050835 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.051262 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.070138 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.119202 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.194509
|
||
|
||
Printed all double excitations greater than 0.046544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9700 %
|
||
|
||
Double Excitation Contribution : 4.0300 %
|
||
|
||
||T1||/||T2|| : 4.8800
|
||
|
||
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 | 49 | | 0.874371 |
|
||
| 5 2 | 2 1 | 50 | | -0.407043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.057178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.195929
|
||
|
||
Printed all double excitations greater than 0.040150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6377 %
|
||
|
||
Double Excitation Contribution : 17.3623 %
|
||
|
||
||T1||/||T2|| : 2.1816
|
||
|
||
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 | 49 | | 0.306635 |
|
||
| 5 2 | 2 1 | 50 | | 0.781452 |
|
||
| 6 1 | 1 2 | 17 | | 0.319726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.164157 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.229627 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.147575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.181811
|
||
|
||
Printed all double excitations greater than 0.083336
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.1565697538 4.2604797269
|
||
2 0.3538703217 9.6293012838
|
||
3 0.6101571053 16.6032194209
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.086946983224706
|
||
@@ 6 2 -108.889646415366670
|
||
@@ 6 3 -108.633359631742437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1857 % / 1.0375 %
|
||
|
||
||T1||/||T2|| : 8.9863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.978740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.023193 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041748 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023917 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1298 % / 0.8005 %
|
||
|
||
||T1||/||T2|| : 10.3191
|
||
|
||
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 | 49 | | 0.865864 |
|
||
| 5 2 | 2 1 | 50 | | -0.446232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.022830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2654 % / 2.1745 %
|
||
|
||
||T1||/||T2|| : 6.3234
|
||
|
||
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 | 49 | | 0.447447 |
|
||
| 5 2 | 2 1 | 50 | | 0.851844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.044626 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.047311 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.037124 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.056448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.197545
|
||
|
||
|
||
Printed all double excitations greater than 0.031240
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.1996493648 5.4327355739
|
||
2 0.4004070581 10.8956302982
|
||
3 0.6124128654 16.6646017759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.043867372210030
|
||
@@ 7 2 -108.843109678953695
|
||
@@ 7 3 -108.631103871633954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5841 %
|
||
|
||
Double Excitation Contribution : 5.4159 %
|
||
|
||
||T1||/||T2|| : 4.1790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.961090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050835 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.051262 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.119202 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.070138 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.194509
|
||
|
||
Printed all double excitations greater than 0.046544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9700 %
|
||
|
||
Double Excitation Contribution : 4.0300 %
|
||
|
||
||T1||/||T2|| : 4.8800
|
||
|
||
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 | 57 | | 0.874371 |
|
||
| 5 3 | 2 1 | 58 | | -0.407043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.057178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.195929
|
||
|
||
Printed all double excitations greater than 0.040150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6377 %
|
||
|
||
Double Excitation Contribution : 17.3623 %
|
||
|
||
||T1||/||T2|| : 2.1816
|
||
|
||
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 | 57 | | 0.306635 |
|
||
| 5 3 | 2 1 | 58 | | 0.781452 |
|
||
| 7 1 | 1 2 | 17 | | 0.319726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.164157 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.229627 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.147575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.181811
|
||
|
||
Printed all double excitations greater than 0.083336
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.1565697538 4.2604797269
|
||
2 0.3538703217 9.6293012838
|
||
3 0.6101571053 16.6032194209
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.086946983224720
|
||
@@ 7 2 -108.889646415366670
|
||
@@ 7 3 -108.633359631742451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1857 % / 1.0375 %
|
||
|
||
||T1||/||T2|| : 8.9863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.978740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.023193 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023917 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028679 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1298 % / 0.8005 %
|
||
|
||
||T1||/||T2|| : 10.3191
|
||
|
||
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 | 57 | | 0.865864 |
|
||
| 5 3 | 2 1 | 58 | | -0.446232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.022830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2654 % / 2.1745 %
|
||
|
||
||T1||/||T2|| : 6.3234
|
||
|
||
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 | 57 | | 0.447447 |
|
||
| 5 3 | 2 1 | 58 | | 0.851844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.047311 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.037124 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.044626 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.056448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.197545
|
||
|
||
|
||
Printed all double excitations greater than 0.031240
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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 0.1748084051 4.7567786740
|
||
2 0.1973679386 5.3706548088
|
||
3 0.7067753537 19.2323357009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.068708331958462
|
||
@@ 8 2 -109.046148798417619
|
||
@@ 8 3 -108.536741383302484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7288 %
|
||
|
||
Double Excitation Contribution : 3.2712 %
|
||
|
||
||T1||/||T2|| : 5.4378
|
||
|
||
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 | 41 | | 0.687428 |
|
||
| 7 2 | 1 1 | 25 | | -0.687428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.009276 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.009276 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.007632 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.011861 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010115 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.009735 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.007632 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.011861 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010115 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.009735 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.012551 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007881 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010448 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007639 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010827 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.034331 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.018738 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.017587 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007402 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010758 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.027049 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.023557 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.017609 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007243 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010758 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011761 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007822 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010827 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.027049 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.023557 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.017609 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007243 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010758 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.034331 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.018738 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.017587 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007402 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010758 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011761 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007822 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010449 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007639 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.012551 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007881 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007660 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020766 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012619 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020766 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012619 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012482 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008133 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008133 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008428 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008428 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021320 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021320 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013441 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013441 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007660 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020766 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012619 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020766 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012619 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008133 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012482 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008133 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021320 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008428 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008428 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013441 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013441 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021320 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010827 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.024432 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.016477 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.012815 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010758 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013197 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008309 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015299 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007695 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008551 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011761 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.007822 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.017149 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.021296 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.012837 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010758 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007327 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010827 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.017149 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.021296 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.012837 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010758 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011761 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.024432 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.016477 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.012815 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010758 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.007822 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015299 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008551 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007327 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013197 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008309 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196702
|
||
|
||
Printed all double excitations greater than 0.007235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2824 %
|
||
|
||
Double Excitation Contribution : 4.7176 %
|
||
|
||
||T1||/||T2|| : 4.4942
|
||
|
||
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 | 41 | | 0.683147 |
|
||
| 7 2 | 1 1 | 25 | | 0.683147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.057145 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.057145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.195225
|
||
|
||
Printed all double excitations greater than 0.043440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0305 %
|
||
|
||
Double Excitation Contribution : 12.9695 %
|
||
|
||
||T1||/||T2|| : 2.5904
|
||
|
||
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 | 42 | | 0.649123 |
|
||
| 7 2 | 2 1 | 26 | | 0.649146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.101257 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.100180 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.100182 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.101255 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.126726 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.087971 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.087969 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.126724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.186580
|
||
|
||
Printed all double excitations greater than 0.072026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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 0.1239891245 3.3739157048
|
||
2 0.1622093418 4.4139407234
|
||
3 0.7074661326 19.2511327491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.119527612541177
|
||
@@ 8 2 -109.081307395202089
|
||
@@ 8 3 -108.536050604470631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 0.6087 %
|
||
|
||
||T1||/||T2|| : 11.8931
|
||
|
||
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 | 41 | | 0.694431 |
|
||
| 7 2 | 1 1 | 25 | | 0.694431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004131 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004907 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004131 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004907 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004156 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006580 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005381 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005232 |
|
||
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003608 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004156 |
|
||
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003608 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006580 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005381 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005232 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005531 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003800 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008653 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007141 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005454 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014469 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008911 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008054 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003488 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014469 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008911 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008054 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003488 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008653 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007141 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005454 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005531 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003800 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003831 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010515 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006391 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004944 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004108 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003445 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003522 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006288 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003822 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003900 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003496 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012588 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003472 |
|
||
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.003565 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005261 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005222 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004091 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003666 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003445 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003508 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.003814 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004741 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003396 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010424 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006617 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003496 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003358 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003831 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004944 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004108 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010515 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006391 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003822 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003445 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003522 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006288 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003900 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003496 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010424 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005222 |
|
||
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.003565 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005261 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003666 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003445 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004091 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003396 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003508 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006617 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012588 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003472 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.003814 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004741 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003496 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003358 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005051 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005306 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003469 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009443 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006294 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005044 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005655 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004006 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006874 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003863 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003959 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005795 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.003886 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006619 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003615 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005051 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005306 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003469 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006619 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005795 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009443 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.006294 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005044 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005655 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.003886 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006874 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003959 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003615 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004006 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 1.0085 %
|
||
|
||
||T1||/||T2|| : 9.4024
|
||
|
||
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 | 41 | | -0.694832 |
|
||
| 7 2 | 1 1 | 25 | | 0.694832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.028439 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.028439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198878
|
||
|
||
|
||
Printed all double excitations greater than 0.021152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3729 % / 2.9037 %
|
||
|
||
||T1||/||T2|| : 5.4332
|
||
|
||
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 | 42 | | 0.681412 |
|
||
| 7 2 | 2 1 | 26 | | 0.681416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.037460 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.058564 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.058565 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.037459 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.038634 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.038634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.196696
|
||
|
||
|
||
Printed all double excitations greater than 0.036203
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2435167370479263
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3105736256473222
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2917095437839663
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2939685618879651
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2948354455763962
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2953633553130430
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2956245335866754
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2956954377673355
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2957123353369440
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2957154800635919
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2957140979906541
|
||
Iter. 11: Coupled cluster CC3 energy : -109.2957151758110967
|
||
Iter. 12: Coupled cluster CC3 energy : -109.2957151994440466
|
||
Iter. 13: Coupled cluster CC3 energy : -109.2957152971652306
|
||
Iter. 14: Coupled cluster CC3 energy : -109.2957153377358566
|
||
Iter. 15: Coupled cluster CC3 energy : -109.2957153613194521
|
||
Iter. 16: Coupled cluster CC3 energy : -109.2957153731840805
|
||
Iter. 17: Coupled cluster CC3 energy : -109.2957153745155239
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.295715374516
|
||
Final 2-norm of the CC vector function: 8.58267447D-09
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
|
||
Total RSTAR energy: -109.2435167370
|
||
|
||
Total CC3 energy: -109.2957153745
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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= 0.462676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2392091358 6.5092116996
|
||
2 0.3681400275 10.0175997320
|
||
3 0.3805212900 10.3545110222
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.056506238759880
|
||
@@ 1 2 -108.927575346991134
|
||
@@ 1 3 -108.915194084519470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8893 %
|
||
|
||
Double Excitation Contribution : 99.1107 %
|
||
|
||
||T1||/||T2|| : 0.0947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.021725 |
|
||
| 2 2 | 1 1 | 82 | | -0.055628 |
|
||
| 2 2 | 2 1 | 83 | | -0.022168 |
|
||
| 3 3 | 1 1 | 97 | | -0.055628 |
|
||
| 3 3 | 2 1 | 98 | | -0.022168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.383872 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.383872 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.018861
|
||
|
||
Printed all double excitations greater than 0.199109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5479 %
|
||
|
||
Double Excitation Contribution : 99.4521 %
|
||
|
||
||T1||/||T2|| : 0.0742
|
||
|
||
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 | 82 | | -0.043966 |
|
||
| 2 2 | 2 1 | 83 | | -0.018689 |
|
||
| 3 3 | 1 1 | 97 | | 0.043966 |
|
||
| 3 3 | 2 1 | 98 | | 0.018689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.278501 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.278501 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.580840 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.580840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9135
|
||
|
||
Printed all single excitations greater than 0.014805
|
||
|
||
Printed all double excitations greater than 0.199451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0640 %
|
||
|
||
Double Excitation Contribution : 94.9360 %
|
||
|
||
||T1||/||T2|| : 0.2310
|
||
|
||
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 | 82 | | -0.143546 |
|
||
| 2 2 | 2 1 | 83 | | -0.052090 |
|
||
| 3 3 | 1 1 | 97 | | 0.143546 |
|
||
| 3 3 | 2 1 | 98 | | 0.052090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.510854 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.510854 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.349651 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.349651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9017
|
||
|
||
Printed all single excitations greater than 0.045007
|
||
|
||
Printed all double excitations greater than 0.194870
|
||
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= 0.380521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242074 6.587180
|
||
2 0.371668 10.113614
|
||
3 0.383197 10.427315
|
||
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= 0.383197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.241969 6.584306
|
||
2 0.371560 10.110655
|
||
3 0.383117 10.425147
|
||
|
||
Converged root to diff. 0.000080 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.912598268177547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9056 %
|
||
|
||
Double Excitation Contribution : 99.0944 %
|
||
|
||
||T1||/||T2|| : 0.0956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.021410 |
|
||
| 2 2 | 1 1 | 82 | | -0.056203 |
|
||
| 2 2 | 2 1 | 83 | | -0.022372 |
|
||
| 3 3 | 1 1 | 97 | | -0.056203 |
|
||
| 3 3 | 2 1 | 98 | | -0.022372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.384002 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.384002 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.019033
|
||
|
||
Printed all double excitations greater than 0.199092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5721 %
|
||
|
||
Double Excitation Contribution : 99.4279 %
|
||
|
||
||T1||/||T2|| : 0.0759
|
||
|
||
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 | 82 | | -0.045281 |
|
||
| 2 2 | 2 1 | 83 | | -0.018829 |
|
||
| 3 3 | 1 1 | 97 | | 0.045281 |
|
||
| 3 3 | 2 1 | 98 | | 0.018829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.276210 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.276209 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.584063 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.584063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9163
|
||
|
||
Printed all single excitations greater than 0.015128
|
||
|
||
Printed all double excitations greater than 0.199427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3168 %
|
||
|
||
Double Excitation Contribution : 94.6832 %
|
||
|
||
||T1||/||T2|| : 0.2370
|
||
|
||
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 | 82 | | -0.147409 |
|
||
| 2 2 | 2 1 | 83 | | -0.052878 |
|
||
| 3 3 | 1 1 | 97 | | 0.147409 |
|
||
| 3 3 | 2 1 | 98 | | 0.052878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.512778 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.512778 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.345543 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.345543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9021
|
||
|
||
Printed all single excitations greater than 0.046116
|
||
|
||
Printed all double excitations greater than 0.194611
|
||
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= 0.371560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242362 6.594993
|
||
2 0.372038 10.123661
|
||
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= 0.372038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242346 6.594567
|
||
2 0.372019 10.123141
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.923696785894393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9074 %
|
||
|
||
Double Excitation Contribution : 99.0926 %
|
||
|
||
||T1||/||T2|| : 0.0957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.021381 |
|
||
| 2 2 | 1 1 | 82 | | -0.056263 |
|
||
| 2 2 | 2 1 | 83 | | -0.022406 |
|
||
| 3 3 | 1 1 | 97 | | -0.056263 |
|
||
| 3 3 | 2 1 | 98 | | -0.022406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.384025 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.384025 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.019052
|
||
|
||
Printed all double excitations greater than 0.199091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5782 %
|
||
|
||
Double Excitation Contribution : 99.4218 %
|
||
|
||
||T1||/||T2|| : 0.0763
|
||
|
||
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 | 82 | | -0.045582 |
|
||
| 2 2 | 2 1 | 83 | | -0.018879 |
|
||
| 3 3 | 1 1 | 97 | | 0.045582 |
|
||
| 3 3 | 2 1 | 98 | | 0.018879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.276270 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.276270 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.584180 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.584180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9165
|
||
|
||
Printed all single excitations greater than 0.015208
|
||
|
||
Printed all double excitations greater than 0.199421
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246494 6.707432
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.246494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246378 6.704290
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.246378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246382 6.704384
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.049333772153716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9315 %
|
||
|
||
Double Excitation Contribution : 99.0685 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.020945 |
|
||
| 2 2 | 1 1 | 82 | | -0.057088 |
|
||
| 2 2 | 2 1 | 83 | | -0.022698 |
|
||
| 3 3 | 1 1 | 97 | | -0.057088 |
|
||
| 3 3 | 2 1 | 98 | | -0.022698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.384291 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.384291 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.019303
|
||
|
||
Printed all double excitations greater than 0.199066
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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= 0.569105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4059347433 11.0460462637
|
||
2 0.4723133380 12.8522997074
|
||
3 0.5063364463 13.7781155811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.889780631231602
|
||
@@ 1 2 -108.823402036531078
|
||
@@ 1 3 -108.789378928166371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9069 %
|
||
|
||
Double Excitation Contribution (+/-): 78.6474 % / 18.4457 %
|
||
|
||
||T1||/||T2|| : 0.1730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.036067 |
|
||
| 2 2 | 1 1 | 82 | | -0.046593 |
|
||
| 3 3 | 1 1 | 97 | | -0.046593 |
|
||
| 5 5 | 1 2 | 140 | | 0.123119 |
|
||
| 5 5 | 2 2 | 141 | | -0.066855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.236358 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.236358 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.809773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8904
|
||
|
||
|
||
Printed all single excitations greater than 0.034099
|
||
|
||
|
||
Printed all double excitations greater than 0.197072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9888 % / 82.4416 %
|
||
|
||
||T1||/||T2|| : 0.4457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.163270 |
|
||
| 5 5 | 1 2 | 140 | | 0.327219 |
|
||
| 5 5 | 2 2 | 141 | | -0.133333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.554044 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | 0.283381 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.554044 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | 0.283381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.081412
|
||
|
||
|
||
Printed all double excitations greater than 0.182680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4500 % / 1.8927 %
|
||
|
||
||T1||/||T2|| : 6.4565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.960229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.038321 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.038321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.197643
|
||
|
||
|
||
Printed all double excitations greater than 0.030612
|
||
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= 0.506336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409092 11.131948
|
||
2 0.474941 12.923798
|
||
3 0.507503 13.809848
|
||
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= 0.507503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409035 11.130402
|
||
2 0.474898 12.922642
|
||
3 0.507486 13.809409
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.788228898520288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0960 %
|
||
|
||
Double Excitation Contribution (+/-): 78.5120 % / 18.3920 %
|
||
|
||
||T1||/||T2|| : 0.1787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.037039 |
|
||
| 2 2 | 1 1 | 82 | | -0.052841 |
|
||
| 3 3 | 1 1 | 97 | | -0.052840 |
|
||
| 5 5 | 1 2 | 140 | | 0.124338 |
|
||
| 5 5 | 2 2 | 141 | | -0.067417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.235957 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.235957 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.809185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8906
|
||
|
||
|
||
Printed all single excitations greater than 0.035191
|
||
|
||
|
||
Printed all double excitations greater than 0.196880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.0162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9748 % / 82.0090 %
|
||
|
||
||T1||/||T2|| : 0.4528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.168619 |
|
||
| 5 5 | 1 2 | 140 | | 0.330682 |
|
||
| 5 5 | 2 2 | 141 | | -0.134735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.552104 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | 0.283358 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.552105 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | 0.283359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.082501
|
||
|
||
|
||
Printed all double excitations greater than 0.182191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4470 % / 1.8864 %
|
||
|
||
||T1||/||T2|| : 6.4697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.960006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.038299 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.038299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.197653
|
||
|
||
|
||
Printed all double excitations greater than 0.030551
|
||
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= 0.474898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.241537 6.572569
|
||
2 0.410606 11.173169
|
||
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= 0.410606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243756 6.632932
|
||
2 0.413579 11.254070
|
||
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= 0.413579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243655 6.630193
|
||
2 0.413445 11.250402
|
||
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= 0.413445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243660 6.630317
|
||
2 0.413450 11.250556
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.882265024152545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 99.6453 %
|
||
|
||
||T1||/||T2|| : 0.0538
|
||
|
||
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 | 82 | | -0.033135 |
|
||
| 2 2 | 5 1 | 86 | | -0.011000 |
|
||
| 3 3 | 1 1 | 97 | | 0.033135 |
|
||
| 3 3 | 5 1 | 101 | | 0.011000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.968920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.010736
|
||
|
||
|
||
Printed all double excitations greater than 0.199712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3882 %
|
||
|
||
Double Excitation Contribution (+/-): 78.2979 % / 18.3139 %
|
||
|
||
||T1||/||T2|| : 0.1873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.038351 |
|
||
| 2 2 | 1 1 | 82 | | -0.061396 |
|
||
| 3 3 | 1 1 | 97 | | -0.061398 |
|
||
| 5 5 | 1 2 | 140 | | 0.126167 |
|
||
| 5 5 | 2 2 | 141 | | -0.068244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.235369 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.235370 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.808261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8909
|
||
|
||
|
||
Printed all single excitations greater than 0.036814
|
||
|
||
|
||
Printed all double excitations greater than 0.196583
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249055 6.777140
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248893 6.772720
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.248893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248898 6.772853
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.046817601200999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0665 % / 99.6443 %
|
||
|
||
||T1||/||T2|| : 0.0539
|
||
|
||
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 | 82 | | -0.033183 |
|
||
| 2 2 | 5 1 | 86 | | -0.011031 |
|
||
| 3 3 | 1 1 | 97 | | 0.033183 |
|
||
| 3 3 | 5 1 | 101 | | 0.011031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.968818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.010757
|
||
|
||
|
||
Printed all double excitations greater than 0.199711
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.526499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3053800664 8.3098143177
|
||
2 0.4086987983 11.1212600266
|
||
3 0.4731764205 12.8757853775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.990335308084880
|
||
@@ 2 2 -108.887016576219537
|
||
@@ 2 3 -108.822538954009218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1495 %
|
||
|
||
Double Excitation Contribution : 87.8505 %
|
||
|
||
||T1||/||T2|| : 0.3719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.071005 |
|
||
| 6 5 | 1 2 | 97 | | 0.331691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.679535 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210906 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.555058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.069712
|
||
|
||
Printed all double excitations greater than 0.187457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3886 %
|
||
|
||
Double Excitation Contribution : 96.6114 %
|
||
|
||
||T1||/||T2|| : 0.1873
|
||
|
||
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 | 46 | | 0.046752 |
|
||
| 2 1 | 1 3 | 31 | | -0.048904 |
|
||
| 6 5 | 1 2 | 97 | | 0.164528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.397202 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.816293 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.265006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.036816
|
||
|
||
Printed all double excitations greater than 0.196582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.2866 %
|
||
|
||
Double Excitation Contribution : 35.7134 %
|
||
|
||
||T1||/||T2|| : 1.3417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | -0.785727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | 0.227697 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.220695 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.280182 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.149223 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.182636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9231
|
||
|
||
Printed all single excitations greater than 0.160358
|
||
|
||
Printed all double excitations greater than 0.119521
|
||
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= 0.473176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307957 8.379942
|
||
2 0.411263 11.191048
|
||
3 0.474408 12.909301
|
||
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= 0.474408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307899 8.378364
|
||
2 0.411206 11.189481
|
||
3 0.474388 12.908759
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.821327185086304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.4783 %
|
||
|
||
Double Excitation Contribution : 87.5217 %
|
||
|
||
||T1||/||T2|| : 0.3776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.071986 |
|
||
| 6 5 | 1 2 | 97 | | 0.336236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.678669 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210312 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.553508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.070649
|
||
|
||
Printed all double excitations greater than 0.187106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5750 %
|
||
|
||
Double Excitation Contribution : 96.4250 %
|
||
|
||
||T1||/||T2|| : 0.1926
|
||
|
||
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 | 46 | | 0.048337 |
|
||
| 2 1 | 1 3 | 31 | | -0.049546 |
|
||
| 6 5 | 1 2 | 97 | | 0.169311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.393534 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.815772 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.267722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.037815
|
||
|
||
Printed all double excitations greater than 0.196392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.7201 %
|
||
|
||
Double Excitation Contribution : 35.2799 %
|
||
|
||
||T1||/||T2|| : 1.3544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | -0.788637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | 0.227417 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.220098 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.269304 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.149940 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.183918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9225
|
||
|
||
Printed all single excitations greater than 0.160898
|
||
|
||
Printed all double excitations greater than 0.118794
|
||
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= 0.411206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310785 8.456890
|
||
2 0.414093 11.268037
|
||
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= 0.414093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310659 8.453472
|
||
2 0.413965 11.264566
|
||
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= 0.413965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310665 8.453633
|
||
2 0.413971 11.264717
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.881744612790939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8482 %
|
||
|
||
Double Excitation Contribution : 87.1518 %
|
||
|
||
||T1||/||T2|| : 0.3840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.073015 |
|
||
| 6 5 | 1 2 | 97 | | 0.341286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.677697 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209696 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.551723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.071689
|
||
|
||
Printed all double excitations greater than 0.186710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7969 %
|
||
|
||
Double Excitation Contribution : 96.2031 %
|
||
|
||
||T1||/||T2|| : 0.1987
|
||
|
||
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 | 46 | | 0.050182 |
|
||
| 2 1 | 1 3 | 31 | | -0.050121 |
|
||
| 6 5 | 1 2 | 97 | | 0.174883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.389462 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.815076 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.270788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.038972
|
||
|
||
Printed all double excitations greater than 0.196166
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.310665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315031 8.572437
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314858 8.567731
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314865 8.567926
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.980849878993013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4291 %
|
||
|
||
Double Excitation Contribution : 86.5709 %
|
||
|
||
||T1||/||T2|| : 0.3939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.074563 |
|
||
| 6 5 | 1 2 | 97 | | 0.349078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.676190 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.208777 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.548850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.073292
|
||
|
||
Printed all double excitations greater than 0.186087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.454183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2851731720 7.7599567506
|
||
2 0.3149736000 8.5708676455
|
||
3 0.3812706791 10.3749029357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.010542202482142
|
||
@@ 2 2 -108.980741774519103
|
||
@@ 2 3 -108.914444695461242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7287 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9324 % / 87.3390 %
|
||
|
||
||T1||/||T2|| : 0.1968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.115735 |
|
||
| 2 1 | 2 3 | 32 | | -0.050390 |
|
||
| 2 1 | 3 3 | 33 | | 0.040498 |
|
||
| 6 5 | 1 2 | 97 | | -0.134013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604387 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.286072 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.038620
|
||
|
||
|
||
Printed all double excitations greater than 0.196236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.1527 %
|
||
|
||
Double Excitation Contribution (+/-): 22.1375 % / 40.7099 %
|
||
|
||
||T1||/||T2|| : 0.7689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.598934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.188700 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.457529 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.502946 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.297076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.121906
|
||
|
||
|
||
Printed all double excitations greater than 0.158553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.3942 %
|
||
|
||
Double Excitation Contribution (+/-): 4.7196 % / 46.8862 %
|
||
|
||
||T1||/||T2|| : 0.9684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.672656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.345867 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.207265 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.150122 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.539001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.139132
|
||
|
||
|
||
Printed all double excitations greater than 0.143674
|
||
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= 0.381271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288623 7.853833
|
||
2 0.318568 8.668683
|
||
3 0.384056 10.450699
|
||
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= 0.384056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288495 7.850356
|
||
2 0.318437 8.665102
|
||
3 0.383959 10.448068
|
||
|
||
Converged root to diff. 0.000097 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.911755943115239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 8.8836 % / 87.4041 %
|
||
|
||
||T1||/||T2|| : 0.1964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.117414 |
|
||
| 2 1 | 2 3 | 32 | | -0.050565 |
|
||
| 2 1 | 3 3 | 33 | | 0.040738 |
|
||
| 6 5 | 1 2 | 97 | | -0.131640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604280 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.285278 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.038535
|
||
|
||
|
||
Printed all double excitations greater than 0.196253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.1194 %
|
||
|
||
Double Excitation Contribution (+/-): 21.3328 % / 39.5478 %
|
||
|
||
||T1||/||T2|| : 0.8016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.614527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.191054 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.449019 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.495933 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.288490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.125091
|
||
|
||
|
||
Printed all double excitations greater than 0.156052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8265 %
|
||
|
||
Double Excitation Contribution (+/-): 5.4846 % / 36.6889 %
|
||
|
||
||T1||/||T2|| : 1.1710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.738286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.311102 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.224523 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.144285 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.466289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.152087
|
||
|
||
|
||
Printed all double excitations greater than 0.129882
|
||
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= 0.318437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291420 7.929933
|
||
2 0.321439 8.746791
|
||
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= 0.321439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291290 7.926394
|
||
2 0.321305 8.743167
|
||
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= 0.321305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291295 7.926551
|
||
2 0.321309 8.743271
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.974406068960590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7006 %
|
||
|
||
Double Excitation Contribution (+/-): 8.8476 % / 87.4517 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.118792 |
|
||
| 2 1 | 2 3 | 32 | | -0.050717 |
|
||
| 2 1 | 3 3 | 33 | | 0.040943 |
|
||
| 6 5 | 1 2 | 97 | | -0.129702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604208 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.284688 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.038474
|
||
|
||
|
||
Printed all double excitations greater than 0.196265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.8555 %
|
||
|
||
Double Excitation Contribution (+/-): 20.6186 % / 38.5259 %
|
||
|
||
||T1||/||T2|| : 0.8311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.627974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.192852 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.441332 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.489572 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.281061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.127837
|
||
|
||
|
||
Printed all double excitations greater than 0.153811
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292583 7.961591
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292529 7.960110
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.003186692412314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6943 %
|
||
|
||
Double Excitation Contribution (+/-): 8.8406 % / 87.4651 %
|
||
|
||
||T1||/||T2|| : 0.1959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.119447 |
|
||
| 2 1 | 2 3 | 32 | | -0.050784 |
|
||
| 2 1 | 3 3 | 33 | | 0.041049 |
|
||
| 6 5 | 1 2 | 97 | | -0.128734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604222 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.284574 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.038441
|
||
|
||
|
||
Printed all double excitations greater than 0.196271
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.526499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3053800664 8.3098143177
|
||
2 0.4086987983 11.1212600266
|
||
3 0.4731764205 12.8757853775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.990335308084880
|
||
@@ 3 2 -108.887016576219509
|
||
@@ 3 3 -108.822538954009218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1495 %
|
||
|
||
Double Excitation Contribution : 87.8505 %
|
||
|
||
||T1||/||T2|| : 0.3719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.071005 |
|
||
| 7 5 | 1 2 | 97 | | 0.331691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210906 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.679535 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.555058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.069712
|
||
|
||
Printed all double excitations greater than 0.187457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3886 %
|
||
|
||
Double Excitation Contribution : 96.6114 %
|
||
|
||
||T1||/||T2|| : 0.1873
|
||
|
||
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 | 54 | | 0.046752 |
|
||
| 3 1 | 1 3 | 31 | | -0.048904 |
|
||
| 7 5 | 1 2 | 97 | | 0.164528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.397202 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.265006 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.816293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.036816
|
||
|
||
Printed all double excitations greater than 0.196582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.2866 %
|
||
|
||
Double Excitation Contribution : 35.7134 %
|
||
|
||
||T1||/||T2|| : 1.3417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | -0.785727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.280182 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.220695 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | 0.227697 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.182636 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.149223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9231
|
||
|
||
Printed all single excitations greater than 0.160358
|
||
|
||
Printed all double excitations greater than 0.119521
|
||
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= 0.473176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307957 8.379942
|
||
2 0.411263 11.191048
|
||
3 0.474408 12.909301
|
||
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= 0.474408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307899 8.378364
|
||
2 0.411206 11.189481
|
||
3 0.474388 12.908759
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.821327185086318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.4783 %
|
||
|
||
Double Excitation Contribution : 87.5217 %
|
||
|
||
||T1||/||T2|| : 0.3776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.071986 |
|
||
| 7 5 | 1 2 | 97 | | 0.336236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210312 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.678669 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.553508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.070649
|
||
|
||
Printed all double excitations greater than 0.187106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5750 %
|
||
|
||
Double Excitation Contribution : 96.4250 %
|
||
|
||
||T1||/||T2|| : 0.1926
|
||
|
||
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 | 54 | | 0.048337 |
|
||
| 3 1 | 1 3 | 31 | | -0.049546 |
|
||
| 7 5 | 1 2 | 97 | | 0.169311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.393534 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.267722 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.815772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.037815
|
||
|
||
Printed all double excitations greater than 0.196392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.7201 %
|
||
|
||
Double Excitation Contribution : 35.2799 %
|
||
|
||
||T1||/||T2|| : 1.3544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | -0.788637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.269304 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.220098 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | 0.227417 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.183918 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.149940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9225
|
||
|
||
Printed all single excitations greater than 0.160898
|
||
|
||
Printed all double excitations greater than 0.118794
|
||
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= 0.411206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310785 8.456890
|
||
2 0.414093 11.268037
|
||
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= 0.414093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310659 8.453472
|
||
2 0.413965 11.264566
|
||
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= 0.413965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310665 8.453633
|
||
2 0.413971 11.264717
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.881744612790911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8482 %
|
||
|
||
Double Excitation Contribution : 87.1518 %
|
||
|
||
||T1||/||T2|| : 0.3840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.073015 |
|
||
| 7 5 | 1 2 | 97 | | 0.341286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209696 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.677697 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.551723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.071689
|
||
|
||
Printed all double excitations greater than 0.186710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7969 %
|
||
|
||
Double Excitation Contribution : 96.2031 %
|
||
|
||
||T1||/||T2|| : 0.1987
|
||
|
||
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 | 54 | | 0.050182 |
|
||
| 3 1 | 1 3 | 31 | | -0.050121 |
|
||
| 7 5 | 1 2 | 97 | | 0.174883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.389462 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.270788 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.815076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.038972
|
||
|
||
Printed all double excitations greater than 0.196166
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.310665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315031 8.572437
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314858 8.567731
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314865 8.567926
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.980849878993013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4291 %
|
||
|
||
Double Excitation Contribution : 86.5709 %
|
||
|
||
||T1||/||T2|| : 0.3939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.074563 |
|
||
| 7 5 | 1 2 | 97 | | 0.349078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208777 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.676190 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.548850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.073292
|
||
|
||
Printed all double excitations greater than 0.186087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.454183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2851731720 7.7599567506
|
||
2 0.3149736000 8.5708676455
|
||
3 0.3812706791 10.3749029357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.010542202482142
|
||
@@ 3 2 -108.980741774519132
|
||
@@ 3 3 -108.914444695461214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7287 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9324 % / 87.3390 %
|
||
|
||
||T1||/||T2|| : 0.1968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.115735 |
|
||
| 3 1 | 2 3 | 32 | | -0.050390 |
|
||
| 3 1 | 3 3 | 33 | | 0.040498 |
|
||
| 7 5 | 1 2 | 97 | | -0.134013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604387 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.286072 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.038620
|
||
|
||
|
||
Printed all double excitations greater than 0.196236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.1527 %
|
||
|
||
Double Excitation Contribution (+/-): 22.1375 % / 40.7099 %
|
||
|
||
||T1||/||T2|| : 0.7689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.598934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.502946 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.188700 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.457529 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.297076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.121906
|
||
|
||
|
||
Printed all double excitations greater than 0.158553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.3942 %
|
||
|
||
Double Excitation Contribution (+/-): 4.7196 % / 46.8862 %
|
||
|
||
||T1||/||T2|| : 0.9684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.672656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.150122 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.345867 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.207265 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.539001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.139132
|
||
|
||
|
||
Printed all double excitations greater than 0.143674
|
||
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= 0.381271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288623 7.853833
|
||
2 0.318568 8.668683
|
||
3 0.384056 10.450699
|
||
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= 0.384056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288495 7.850356
|
||
2 0.318437 8.665102
|
||
3 0.383959 10.448068
|
||
|
||
Converged root to diff. 0.000097 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.911755943115224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 8.8836 % / 87.4041 %
|
||
|
||
||T1||/||T2|| : 0.1964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.117414 |
|
||
| 3 1 | 2 3 | 32 | | -0.050565 |
|
||
| 3 1 | 3 3 | 33 | | 0.040738 |
|
||
| 7 5 | 1 2 | 97 | | -0.131640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604280 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.285278 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.038535
|
||
|
||
|
||
Printed all double excitations greater than 0.196253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.1194 %
|
||
|
||
Double Excitation Contribution (+/-): 21.3328 % / 39.5478 %
|
||
|
||
||T1||/||T2|| : 0.8016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.614527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.495933 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.191054 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.449019 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.288490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.125091
|
||
|
||
|
||
Printed all double excitations greater than 0.156052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8265 %
|
||
|
||
Double Excitation Contribution (+/-): 5.4846 % / 36.6889 %
|
||
|
||
||T1||/||T2|| : 1.1710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.738286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.144285 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.311102 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.224523 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.466289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.152087
|
||
|
||
|
||
Printed all double excitations greater than 0.129882
|
||
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= 0.318437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291420 7.929933
|
||
2 0.321439 8.746791
|
||
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= 0.321439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291290 7.926394
|
||
2 0.321305 8.743167
|
||
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= 0.321305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291295 7.926551
|
||
2 0.321309 8.743271
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.974406068960604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7006 %
|
||
|
||
Double Excitation Contribution (+/-): 8.8476 % / 87.4517 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.118792 |
|
||
| 3 1 | 2 3 | 32 | | -0.050717 |
|
||
| 3 1 | 3 3 | 33 | | 0.040943 |
|
||
| 7 5 | 1 2 | 97 | | -0.129702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604208 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.284688 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.038474
|
||
|
||
|
||
Printed all double excitations greater than 0.196265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.8555 %
|
||
|
||
Double Excitation Contribution (+/-): 20.6186 % / 38.5259 %
|
||
|
||
||T1||/||T2|| : 0.8311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.627974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.489572 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.192852 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.441332 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.281061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.127837
|
||
|
||
|
||
Printed all double excitations greater than 0.153811
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292583 7.961591
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292529 7.960110
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.003186692412314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6943 %
|
||
|
||
Double Excitation Contribution (+/-): 8.8406 % / 87.4651 %
|
||
|
||
||T1||/||T2|| : 0.1959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.119447 |
|
||
| 3 1 | 2 3 | 32 | | -0.050784 |
|
||
| 3 1 | 3 3 | 33 | | 0.041049 |
|
||
| 7 5 | 1 2 | 97 | | -0.128734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604222 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.284574 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.038441
|
||
|
||
|
||
Printed all double excitations greater than 0.196271
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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= 0.462676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3088571323 8.4044300924
|
||
2 0.3681398706 10.0175954607
|
||
3 0.3805206857 10.3544945771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.986858242239265
|
||
@@ 4 2 -108.927575503958309
|
||
@@ 4 3 -108.915194688865228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0276 %
|
||
|
||
Double Excitation Contribution : 99.9724 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
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 | 44 | | 0.011152 |
|
||
| 2 3 | 11 1 | 50 | | 0.003575 |
|
||
| 3 2 | 5 1 | 29 | | -0.011152 |
|
||
| 3 2 | 11 1 | 35 | | -0.003575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488808 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488808 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488808 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.003320
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2880 %
|
||
|
||
Double Excitation Contribution : 99.7120 %
|
||
|
||
||T1||/||T2|| : 0.0537
|
||
|
||
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 | 40 | | 0.031876 |
|
||
| 2 3 | 2 1 | 41 | | 0.013550 |
|
||
| 3 2 | 1 1 | 25 | | 0.031876 |
|
||
| 3 2 | 2 1 | 26 | | 0.013550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.260746 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.219118 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.622922 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.219118 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.622922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.010733
|
||
|
||
Printed all double excitations greater than 0.199712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7869 %
|
||
|
||
Double Excitation Contribution : 97.2131 %
|
||
|
||
||T1||/||T2|| : 0.1693
|
||
|
||
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 | 40 | | -0.106489 |
|
||
| 2 3 | 2 1 | 41 | | -0.038643 |
|
||
| 3 2 | 1 1 | 25 | | -0.106489 |
|
||
| 3 2 | 2 1 | 26 | | -0.038643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.223723 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.638370 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.638370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.033388
|
||
|
||
Printed all double excitations greater than 0.197193
|
||
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= 0.380521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311453 8.475062
|
||
2 0.371669 10.113623
|
||
3 0.383197 10.427330
|
||
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= 0.383197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311370 8.472816
|
||
2 0.371559 10.110622
|
||
3 0.383113 10.425026
|
||
|
||
Converged root to diff. 0.000085 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.912602714356765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0276 %
|
||
|
||
Double Excitation Contribution : 99.9724 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
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 | 44 | | 0.011168 |
|
||
| 2 3 | 11 1 | 50 | | 0.003577 |
|
||
| 3 2 | 5 1 | 29 | | -0.011168 |
|
||
| 3 2 | 11 1 | 35 | | -0.003577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488776 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488776 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488776 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.003325
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3008 %
|
||
|
||
Double Excitation Contribution : 99.6992 %
|
||
|
||
||T1||/||T2|| : 0.0549
|
||
|
||
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 | 40 | | 0.032835 |
|
||
| 2 3 | 2 1 | 41 | | 0.013652 |
|
||
| 3 2 | 1 1 | 25 | | 0.032835 |
|
||
| 3 2 | 2 1 | 26 | | 0.013652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.250674 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.223079 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.623601 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.223079 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.623601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.010969
|
||
|
||
Printed all double excitations greater than 0.199699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9306 %
|
||
|
||
Double Excitation Contribution : 97.0694 %
|
||
|
||
||T1||/||T2|| : 0.1738
|
||
|
||
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 | 40 | | -0.109441 |
|
||
| 2 3 | 2 1 | 41 | | -0.039258 |
|
||
| 3 2 | 1 1 | 25 | | -0.109441 |
|
||
| 3 2 | 2 1 | 26 | | -0.039258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.220983 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.637283 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.637283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.034238
|
||
|
||
Printed all double excitations greater than 0.197048
|
||
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= 0.371559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311727 8.482520
|
||
2 0.372037 10.123637
|
||
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= 0.372037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311712 8.482121
|
||
2 0.372017 10.123106
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.923698072482438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0276 %
|
||
|
||
Double Excitation Contribution : 99.9724 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
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 | 44 | | 0.011166 |
|
||
| 2 3 | 11 1 | 50 | | 0.003577 |
|
||
| 3 2 | 5 1 | 29 | | -0.011166 |
|
||
| 3 2 | 11 1 | 35 | | -0.003577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488772 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488772 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488772 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.003324
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3041 %
|
||
|
||
Double Excitation Contribution : 99.6959 %
|
||
|
||
||T1||/||T2|| : 0.0552
|
||
|
||
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 | 40 | | 0.033061 |
|
||
| 2 3 | 2 1 | 41 | | 0.013689 |
|
||
| 3 2 | 1 1 | 25 | | 0.033061 |
|
||
| 3 2 | 2 1 | 26 | | 0.013689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.249748 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.223146 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.623752 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.223146 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.623752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.011030
|
||
|
||
Printed all double excitations greater than 0.199696
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313514 8.531158
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313461 8.529716
|
||
|
||
Converged root to diff. 0.000053 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.982254085583989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0277 %
|
||
|
||
Double Excitation Contribution : 99.9723 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
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 | 44 | | 0.011180 |
|
||
| 2 3 | 11 1 | 50 | | 0.003579 |
|
||
| 3 2 | 5 1 | 29 | | -0.011180 |
|
||
| 3 2 | 11 1 | 35 | | -0.003579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488749 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488749 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488749 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.003328
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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= 0.478934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2413946217 6.5686817978
|
||
2 0.2932612462 7.9800444440
|
||
3 0.3916220187 10.6565772149
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.054320752796755
|
||
@@ 4 2 -109.002454128325567
|
||
@@ 4 3 -108.904093355851771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0667 % / 99.6450 %
|
||
|
||
||T1||/||T2|| : 0.0538
|
||
|
||
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 | 40 | | -0.033158 |
|
||
| 2 3 | 5 1 | 44 | | 0.010992 |
|
||
| 3 2 | 1 1 | 25 | | -0.033158 |
|
||
| 3 2 | 5 1 | 29 | | 0.010992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483335 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485634 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483335 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.010739
|
||
|
||
|
||
Printed all double excitations greater than 0.199711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 98.9021 %
|
||
|
||
||T1||/||T2|| : 0.0952
|
||
|
||
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 | 40 | | 0.062141 |
|
||
| 3 2 | 1 1 | 25 | | -0.062141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.465863 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.495161 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.465863 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.495161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.018946
|
||
|
||
|
||
Printed all double excitations greater than 0.199101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6976 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3778 % / 88.9246 %
|
||
|
||
||T1||/||T2|| : 0.2220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.135650 |
|
||
| 2 3 | 2 1 | 41 | | -0.055823 |
|
||
| 3 2 | 1 1 | 25 | | 0.135650 |
|
||
| 3 2 | 2 1 | 26 | | 0.055823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.553637 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.394580 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.304078 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.394580 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.304078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9197
|
||
|
||
|
||
Printed all single excitations greater than 0.043348
|
||
|
||
|
||
Printed all double excitations greater than 0.195246
|
||
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= 0.391622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244391 6.650211
|
||
2 0.296735 8.074561
|
||
3 0.395403 10.759455
|
||
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= 0.395403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244264 6.646775
|
||
2 0.296590 8.070621
|
||
3 0.395245 10.755158
|
||
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= 0.395245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244270 6.646918
|
||
2 0.296596 8.070786
|
||
3 0.395251 10.755320
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.900464619299470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 99.6452 %
|
||
|
||
||T1||/||T2|| : 0.0538
|
||
|
||
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 | 40 | | -0.033134 |
|
||
| 2 3 | 5 1 | 44 | | 0.011003 |
|
||
| 3 2 | 1 1 | 25 | | -0.033134 |
|
||
| 3 2 | 5 1 | 29 | | 0.011003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483430 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485477 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483430 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.010736
|
||
|
||
|
||
Printed all double excitations greater than 0.199712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1964 % / 98.8974 %
|
||
|
||
||T1||/||T2|| : 0.0956
|
||
|
||
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 | 40 | | 0.062424 |
|
||
| 3 2 | 1 1 | 25 | | -0.062424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.467507 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.494036 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.467507 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.494036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.019039
|
||
|
||
|
||
Printed all double excitations greater than 0.199092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1554 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5020 % / 88.3427 %
|
||
|
||
||T1||/||T2|| : 0.2331
|
||
|
||
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 | 40 | | -0.142811 |
|
||
| 2 3 | 2 1 | 41 | | -0.057418 |
|
||
| 3 2 | 1 1 | 25 | | 0.142811 |
|
||
| 3 2 | 2 1 | 26 | | 0.057418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.537828 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.395368 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.312025 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.395368 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.312025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9187
|
||
|
||
|
||
Printed all single excitations greater than 0.045411
|
||
|
||
|
||
Printed all double excitations greater than 0.194776
|
||
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= 0.296596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247442 6.733240
|
||
2 0.300236 8.169841
|
||
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= 0.300236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247328 6.730149
|
||
2 0.300107 8.166319
|
||
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= 0.300107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247332 6.730259
|
||
2 0.300111 8.166443
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.995604111705788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0665 % / 99.6446 %
|
||
|
||
||T1||/||T2|| : 0.0538
|
||
|
||
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 | 40 | | -0.033165 |
|
||
| 2 3 | 5 1 | 44 | | 0.011023 |
|
||
| 3 2 | 1 1 | 25 | | -0.033165 |
|
||
| 3 2 | 5 1 | 29 | | 0.011023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483635 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485212 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483635 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.010750
|
||
|
||
|
||
Printed all double excitations greater than 0.199711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1923 % / 98.8913 %
|
||
|
||
||T1||/||T2|| : 0.0962
|
||
|
||
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 | 40 | | 0.062749 |
|
||
| 3 2 | 1 1 | 25 | | -0.062749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.469192 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.492842 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.469192 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.492842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.019146
|
||
|
||
|
||
Printed all double excitations greater than 0.199081
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248946 6.774155
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.248946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248897 6.772831
|
||
|
||
Converged root to diff. 0.000049 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.046818394248874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0665 % / 99.6444 %
|
||
|
||
||T1||/||T2|| : 0.0538
|
||
|
||
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 | 40 | | -0.033169 |
|
||
| 2 3 | 5 1 | 44 | | 0.011032 |
|
||
| 3 2 | 1 1 | 25 | | -0.033169 |
|
||
| 3 2 | 5 1 | 29 | | 0.011032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483671 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485150 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483671 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.010753
|
||
|
||
|
||
Printed all double excitations greater than 0.199711
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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= 0.546446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1655026762 4.5035569096
|
||
2 0.2289080249 6.2289042129
|
||
3 0.4800961002 13.0640794399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.130212698325991
|
||
@@ 5 2 -109.066807349665282
|
||
@@ 5 3 -108.815619274329606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9745 %
|
||
|
||
Double Excitation Contribution : 4.0255 %
|
||
|
||
||T1||/||T2|| : 4.8828
|
||
|
||
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 | 85 | | 0.688775 |
|
||
| 7 3 | 1 1 | 101 | | -0.688775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047038 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.067470 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.047038 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.067470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195933
|
||
|
||
Printed all double excitations greater than 0.040127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4625 %
|
||
|
||
Double Excitation Contribution : 3.5375 %
|
||
|
||
||T1||/||T2|| : 5.2219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | -0.305437 |
|
||
| 5 1 | 2 3 | 58 | | 0.251218 |
|
||
| 6 2 | 1 1 | 85 | | 0.628911 |
|
||
| 7 3 | 1 1 | 101 | | 0.628911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059910 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196431
|
||
|
||
Printed all double excitations greater than 0.037617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5085 %
|
||
|
||
Double Excitation Contribution : 7.4915 %
|
||
|
||
||T1||/||T2|| : 3.5140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.885616 |
|
||
| 6 2 | 1 1 | 85 | | 0.192454 |
|
||
| 7 3 | 1 1 | 101 | | 0.192454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.081229 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.077871 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.077871 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.066031 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.066031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.192363
|
||
|
||
Printed all double excitations greater than 0.054741
|
||
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= 0.480096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168659 4.589440
|
||
2 0.238197 6.481682
|
||
3 0.483336 13.152248
|
||
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= 0.483336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168514 4.585511
|
||
2 0.237778 6.470258
|
||
3 0.483184 13.148107
|
||
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= 0.483184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168521 4.585690
|
||
2 0.237795 6.470743
|
||
3 0.483190 13.148282
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.812524895741518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9430 %
|
||
|
||
Double Excitation Contribution : 4.0570 %
|
||
|
||
||T1||/||T2|| : 4.8630
|
||
|
||
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 | 85 | | 0.688558 |
|
||
| 7 3 | 1 1 | 101 | | -0.688558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.046850 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.067234 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.046850 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.067234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195901
|
||
|
||
Printed all double excitations greater than 0.040284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4061 %
|
||
|
||
Double Excitation Contribution : 3.5939 %
|
||
|
||
||T1||/||T2|| : 5.1793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | -0.321453 |
|
||
| 5 1 | 2 3 | 58 | | 0.258519 |
|
||
| 6 2 | 1 1 | 85 | | 0.623144 |
|
||
| 7 3 | 1 1 | 101 | | 0.623144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059729 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.196373
|
||
|
||
Printed all double excitations greater than 0.037915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5513 %
|
||
|
||
Double Excitation Contribution : 7.4487 %
|
||
|
||
||T1||/||T2|| : 3.5249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.881890 |
|
||
| 6 2 | 1 1 | 85 | | 0.199682 |
|
||
| 7 3 | 1 1 | 101 | | 0.199682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.080918 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.077822 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.077822 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.066017 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.066017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.192407
|
||
|
||
Printed all double excitations greater than 0.054585
|
||
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= 0.237795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177818 4.838677
|
||
2 0.262371 7.139474
|
||
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= 0.262371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177023 4.817042
|
||
2 0.260429 7.086639
|
||
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= 0.260429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177084 4.818697
|
||
2 0.260587 7.090922
|
||
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= 0.260587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177079 4.818563
|
||
2 0.260575 7.090617
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.035139976924143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8554 %
|
||
|
||
Double Excitation Contribution : 4.1446 %
|
||
|
||
||T1||/||T2|| : 4.8092
|
||
|
||
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 | 85 | | 0.687946 |
|
||
| 7 3 | 1 1 | 101 | | -0.687946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.046244 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.066483 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.046244 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.066483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195812
|
||
|
||
Printed all double excitations greater than 0.040716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2324 %
|
||
|
||
Double Excitation Contribution : 3.7676 %
|
||
|
||
||T1||/||T2|| : 5.0539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | -0.366057 |
|
||
| 5 1 | 2 3 | 58 | | 0.277902 |
|
||
| 6 2 | 1 1 | 85 | | 0.605610 |
|
||
| 7 3 | 1 1 | 101 | | 0.605610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058893 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196196
|
||
|
||
Printed all double excitations greater than 0.038821
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179678 4.889274
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.179678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179604 4.887280
|
||
|
||
Converged root to diff. 0.000073 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.116111133087401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8293 %
|
||
|
||
Double Excitation Contribution : 4.1707 %
|
||
|
||
||T1||/||T2|| : 4.7934
|
||
|
||
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 | 85 | | 0.687757 |
|
||
| 7 3 | 1 1 | 101 | | -0.687757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.046026 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.066220 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.046026 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.066220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195785
|
||
|
||
Printed all double excitations greater than 0.040844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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= 0.353679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0658199281 1.7910513534
|
||
2 0.1148637241 3.1256009293
|
||
3 0.3461684555 9.4197228443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.229895446371998
|
||
@@ 5 2 -109.180851650376042
|
||
@@ 5 3 -108.949546919001932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3328 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1618 % / 0.5055 %
|
||
|
||
||T1||/||T2|| : 12.2016
|
||
|
||
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 | 85 | | 0.692955 |
|
||
| 7 3 | 1 1 | 101 | | 0.692955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004135 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003343 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003838 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006133 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005498 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004907 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005082 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003838 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005082 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006133 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005498 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004907 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004135 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003343 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004546 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008634 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003316 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004215 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003301 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004613 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003884 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004287 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003465 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010665 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003398 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003269 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003301 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004613 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003884 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004287 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003465 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003398 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003269 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003304 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003833 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003770 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003489 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008634 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006813 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003316 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004041 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004215 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010665 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004546 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007014 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005226 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003896 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011286 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005217 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004193 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006595 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011286 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006595 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004802 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003596 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004441 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003457 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003519 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003325 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006974 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004158 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003902 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004802 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003706 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014620 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004024 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004482 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005560 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005383 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004242 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003400 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004777 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011413 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006939 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006955 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003535 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003809 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003779 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011413 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006939 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003839 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003543 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003896 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011286 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006595 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011286 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005217 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004193 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006595 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003596 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004441 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003457 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003519 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003325 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006974 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004802 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004158 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003902 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004802 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003706 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011413 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006939 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005383 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004482 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005560 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004242 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006955 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003535 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003809 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003779 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006939 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014620 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004024 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003400 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004777 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011413 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003839 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003543 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003489 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006813 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004041 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007014 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005226 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003304 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003833 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1092 % / 0.5805 %
|
||
|
||
||T1||/||T2|| : 11.9995
|
||
|
||
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 | 85 | | -0.697024 |
|
||
| 7 3 | 1 1 | 101 | | 0.697024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003714 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003512 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006138 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005123 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004863 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004743 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003512 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004743 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006138 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005123 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004863 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003714 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004010 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008965 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010365 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006665 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003853 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.003944 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004275 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009843 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006713 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003825 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004368 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003521 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003968 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004750 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004677 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009498 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003497 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003944 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004275 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003825 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003968 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003497 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004368 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004750 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004677 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005422 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008965 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004063 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010365 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003694 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006665 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003853 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009498 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004010 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009843 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006713 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003521 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003884 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011284 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005179 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004192 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006577 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003622 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003544 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003664 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006473 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004265 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003637 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004134 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003596 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004107 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014403 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003876 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005085 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004973 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003373 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004147 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003510 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004377 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004864 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003441 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011220 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006835 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003523 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003668 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003505 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003884 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011284 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005179 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004192 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006577 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003622 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003544 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003664 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006473 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004265 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003637 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004134 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003596 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003523 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004973 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004147 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005085 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003373 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003510 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003441 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006835 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004107 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014403 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003876 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004377 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004864 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011220 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003668 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003505 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005494 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005761 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003610 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007882 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005718 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005166 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006311 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004061 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005494 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005761 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003610 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005422 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007882 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004063 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003694 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005718 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005166 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006311 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199309
|
||
|
||
|
||
Printed all double excitations greater than 0.003322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2236 % / 1.2038 %
|
||
|
||
||T1||/||T2|| : 8.3101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.863772 |
|
||
| 5 1 | 2 3 | 58 | | -0.453723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.033806 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.033806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.023895
|
||
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= 0.346168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065884 1.792794
|
||
2 0.115057 3.130856
|
||
3 0.346260 9.422205
|
||
|
||
Converged root to diff. -0.000091 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.949455702850059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3328 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1618 % / 0.5055 %
|
||
|
||
||T1||/||T2|| : 12.2014
|
||
|
||
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 | 85 | | 0.692952 |
|
||
| 7 3 | 1 1 | 101 | | 0.692952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004135 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003343 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003839 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006132 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005499 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004907 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005083 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003839 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005083 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006132 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005499 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004907 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004135 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003343 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004546 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008634 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003316 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004215 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003303 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004615 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003883 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004287 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003465 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010665 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003398 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003269 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003303 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004615 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003883 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004287 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003465 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003398 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003269 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003304 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003833 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003770 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003490 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008634 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006813 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003316 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004041 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004215 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010665 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004546 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007014 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005226 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003896 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011286 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005217 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004193 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006595 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011286 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006595 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004803 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003597 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004441 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003457 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003519 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003325 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006975 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004158 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003902 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004803 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003707 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014622 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004025 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004483 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005560 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005383 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004242 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003399 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004778 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011413 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006939 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006955 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003535 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003809 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003779 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011413 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006939 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003839 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003543 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003896 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011286 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006595 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011286 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005217 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004193 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006595 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003597 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004441 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003457 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003519 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003325 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006975 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004803 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004158 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003902 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004803 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003707 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011413 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006939 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005383 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004483 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005560 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004242 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006955 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003535 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003809 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003779 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006939 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014622 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004025 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003399 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004778 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011413 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003839 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003543 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003490 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006813 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004041 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007014 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005226 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003304 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003833 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1091 % / 0.5807 %
|
||
|
||
||T1||/||T2|| : 11.9982
|
||
|
||
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 | 85 | | -0.697016 |
|
||
| 7 3 | 1 1 | 101 | | 0.697016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003715 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003516 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006141 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005126 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004865 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004746 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003516 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004746 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006141 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005126 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004865 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003715 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004007 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008992 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010387 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006682 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003861 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.003937 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004270 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009841 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006712 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003825 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004368 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003521 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003967 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004748 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004675 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009492 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003497 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003937 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004270 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003825 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003967 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003497 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004368 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004748 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004675 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005417 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008992 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004062 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010387 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003690 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006682 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003861 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009492 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004007 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009841 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006712 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003521 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003885 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011283 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005179 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004193 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006578 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003622 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003543 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003664 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006473 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004264 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003636 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004134 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003596 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004096 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014398 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003875 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005087 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004976 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003375 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004147 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003510 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004369 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004860 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003441 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011219 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006835 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003523 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003668 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003505 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003885 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011283 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005179 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004193 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006578 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003622 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003543 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003664 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006473 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004264 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003636 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004134 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003596 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003523 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004976 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004147 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005087 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003375 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003510 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003441 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006835 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004096 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014398 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003875 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004369 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004860 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011219 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003668 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003505 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005494 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005761 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003610 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007878 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005718 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005166 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006311 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004061 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005494 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005761 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003610 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005417 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007878 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004062 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003690 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005718 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005166 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006311 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199309
|
||
|
||
|
||
Printed all double excitations greater than 0.003322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2234 % / 1.2034 %
|
||
|
||
||T1||/||T2|| : 8.3117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.863753 |
|
||
| 5 1 | 2 3 | 58 | | -0.453755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.033801 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.033801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023890
|
||
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= 0.115057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067827 1.845657
|
||
2 0.120194 3.270652
|
||
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= 0.120194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067793 1.844740
|
||
2 0.120099 3.268067
|
||
|
||
Converged root to diff. 0.000095 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.175616135020121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1609 % / 0.5007 %
|
||
|
||
||T1||/||T2|| : 12.2533
|
||
|
||
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 | 85 | | 0.692663 |
|
||
| 7 3 | 1 1 | 101 | | 0.692663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004176 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003376 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003882 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006170 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005528 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004931 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005102 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003882 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005102 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006170 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005528 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004931 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004176 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003376 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004481 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008487 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003270 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004144 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004452 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003865 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004288 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003355 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010540 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003357 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004452 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003865 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004288 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003355 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003357 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003281 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003787 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003737 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003606 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008487 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006891 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003270 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004112 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004144 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010540 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004481 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006908 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005165 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003895 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011233 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005199 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004186 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006585 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011233 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006585 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004788 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003603 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004409 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003413 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003507 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003333 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006967 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004120 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003844 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004788 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003702 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014437 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003987 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004480 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005555 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005386 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004241 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004700 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011367 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006929 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006924 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003523 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003804 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003773 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011367 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006929 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003839 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003540 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003895 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011233 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006585 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011233 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005199 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004186 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006585 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003603 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004409 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003413 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003507 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003333 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006967 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004788 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004120 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003844 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004788 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003702 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011367 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006929 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005386 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004480 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005555 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004241 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006924 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003523 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003804 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003773 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006929 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014437 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003987 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004700 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011367 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003839 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003540 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003606 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006891 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004112 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006908 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005165 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003281 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003787 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1072 % / 0.5852 %
|
||
|
||
||T1||/||T2|| : 11.9760
|
||
|
||
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 | 85 | | -0.696760 |
|
||
| 7 3 | 1 1 | 101 | | 0.696760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003759 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003606 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006207 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005176 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004915 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004798 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003606 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004798 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006207 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005176 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004915 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003759 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003933 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009769 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010943 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007135 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.004016 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.003664 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004073 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009830 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006695 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003798 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004374 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003512 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003967 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004720 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004648 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009362 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003461 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003664 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004073 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003798 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003967 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003461 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004374 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004720 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004648 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005149 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009769 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003958 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010943 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003567 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007135 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.004016 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009362 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003933 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009830 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006695 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003512 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003888 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011238 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005174 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004194 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006573 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003613 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003498 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003662 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006474 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004256 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003608 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004113 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003603 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003753 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014313 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003861 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005112 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005022 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003405 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004162 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003525 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004085 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004801 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003437 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011171 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006827 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003522 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003671 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003505 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003888 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011238 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005174 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004194 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006573 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003613 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003498 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003662 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006474 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004256 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003608 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004113 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003603 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003522 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005022 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004162 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005112 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003405 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003525 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003437 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006827 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.003753 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014313 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003861 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004085 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004801 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011171 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003671 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003505 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005479 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005746 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003608 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007806 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005710 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005148 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006292 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004056 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005479 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005746 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003608 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005149 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007806 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003958 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003567 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005710 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005148 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006292 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.003328
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.067793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068164 1.854837
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.068164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068162 1.854774
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.227553684468489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1608 % / 0.4999 %
|
||
|
||
||T1||/||T2|| : 12.2621
|
||
|
||
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 | 85 | | 0.692612 |
|
||
| 7 3 | 1 1 | 101 | | 0.692612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004186 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003383 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003891 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006179 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005534 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004936 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005107 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003891 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005107 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006179 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005534 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004936 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004186 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003383 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004469 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008463 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003262 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004130 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004426 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003858 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004288 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003337 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010519 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003352 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004426 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003858 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004288 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003337 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003352 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003276 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003778 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003731 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003625 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008463 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006903 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003262 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004125 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004130 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010519 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004469 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006887 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005152 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003895 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011222 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005195 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004185 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006584 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011222 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006584 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004784 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003603 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004403 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003406 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003505 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003334 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006966 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004114 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003834 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004784 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003702 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014407 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003980 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004480 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005552 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005386 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004241 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004685 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011357 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006927 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006919 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003521 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003803 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003772 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011357 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006927 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003840 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003539 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003895 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011222 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006584 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011222 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005195 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004185 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006584 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003603 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004403 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003406 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003505 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003334 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006966 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004784 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004114 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003834 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004784 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003702 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011357 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006927 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005386 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004480 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005552 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004241 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006919 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003521 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003803 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003772 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006927 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014407 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003980 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004685 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011357 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003840 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003539 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003625 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006903 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004125 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006887 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005152 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003276 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003778 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.003251
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.612413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1808423106 4.9209695960
|
||
2 0.3731723343 10.1545357661
|
||
3 0.5459910062 14.8571710443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.114873063885511
|
||
@@ 6 2 -108.922543040182717
|
||
@@ 6 3 -108.749724368337112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1178 %
|
||
|
||
Double Excitation Contribution : 5.8822 %
|
||
|
||
||T1||/||T2|| : 4.0001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.961874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059446 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058474 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.071670 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.123164 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194029
|
||
|
||
Printed all double excitations greater than 0.048507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2873 %
|
||
|
||
Double Excitation Contribution : 4.7127 %
|
||
|
||
||T1||/||T2|| : 4.4966
|
||
|
||
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 | 49 | | 0.892086 |
|
||
| 5 2 | 2 1 | 50 | | -0.363197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.046000 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.084595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.195230
|
||
|
||
Printed all double excitations greater than 0.043418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5065 %
|
||
|
||
Double Excitation Contribution : 65.4935 %
|
||
|
||
||T1||/||T2|| : 0.7259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | -0.549891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.234157 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.597738 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.405726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.117484
|
||
|
||
Printed all double excitations greater than 0.161856
|
||
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= 0.545991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182823 4.974856
|
||
2 0.375552 10.219303
|
||
3 0.549488 14.952327
|
||
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= 0.549488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182725 4.972197
|
||
2 0.375434 10.216088
|
||
3 0.549312 14.947552
|
||
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= 0.549312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182730 4.972325
|
||
2 0.375440 10.216243
|
||
3 0.549322 14.947819
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.746393108394685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0901 %
|
||
|
||
Double Excitation Contribution : 5.9099 %
|
||
|
||
||T1||/||T2|| : 3.9901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.961633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059273 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058344 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.072240 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.123975 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194000
|
||
|
||
Printed all double excitations greater than 0.048621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3117 %
|
||
|
||
Double Excitation Contribution : 4.6883 %
|
||
|
||
||T1||/||T2|| : 4.5089
|
||
|
||
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 | 49 | | 0.891447 |
|
||
| 5 2 | 2 1 | 50 | | -0.364771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045761 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.083643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.195255
|
||
|
||
Printed all double excitations greater than 0.043305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1683 %
|
||
|
||
Double Excitation Contribution : 64.8317 %
|
||
|
||
||T1||/||T2|| : 0.7365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | -0.555002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.230775 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.593857 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.405072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9370
|
||
|
||
Printed all single excitations greater than 0.118606
|
||
|
||
Printed all double excitations greater than 0.161036
|
||
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= 0.375440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187026 5.089245
|
||
2 0.380682 10.358881
|
||
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= 0.380682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186913 5.086157
|
||
2 0.380543 10.355089
|
||
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= 0.380543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186916 5.086235
|
||
2 0.380546 10.355186
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.915169268292473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0446 %
|
||
|
||
Double Excitation Contribution : 5.9554 %
|
||
|
||
||T1||/||T2|| : 3.9739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.961179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058826 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058017 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073247 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.125471 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.193953
|
||
|
||
Printed all double excitations greater than 0.048807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3659 %
|
||
|
||
Double Excitation Contribution : 4.6341 %
|
||
|
||
||T1||/||T2|| : 4.5364
|
||
|
||
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 | 49 | | 0.890050 |
|
||
| 5 2 | 2 1 | 50 | | -0.368221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045203 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.081523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.195311
|
||
|
||
Printed all double excitations greater than 0.043054
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.186916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190652 5.187898
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190591 5.186242
|
||
|
||
Converged root to diff. 0.000061 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.105124486951752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0277 %
|
||
|
||
Double Excitation Contribution : 5.9723 %
|
||
|
||
||T1||/||T2|| : 3.9679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.960893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058340 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.057666 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073817 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126372 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.193936
|
||
|
||
Printed all double excitations greater than 0.048876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.610157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1413653189 3.8467460073
|
||
2 0.3337423195 9.0815904829
|
||
3 0.5361533988 14.5894761306
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.154350055588509
|
||
@@ 6 2 -108.961973055019783
|
||
@@ 6 3 -108.759561975701914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2311 % / 1.1079 %
|
||
|
||
||T1||/||T2|| : 8.5838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.981816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025384 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044507 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 0.9312 %
|
||
|
||
||T1||/||T2|| : 9.5889
|
||
|
||
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 | 49 | | 0.887305 |
|
||
| 5 2 | 2 1 | 50 | | -0.408403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021647 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.031208 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.021810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.020745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8772 %
|
||
|
||
Double Excitation Contribution (+/-): 11.9560 % / 70.1668 %
|
||
|
||
||T1||/||T2|| : 0.4666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.144656 |
|
||
| 5 2 | 2 1 | 50 | | -0.089044 |
|
||
| 6 1 | 1 2 | 17 | | -0.365898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.556340 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.320890 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.560298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
|
||
Printed all single excitations greater than 0.084563
|
||
|
||
|
||
Printed all double excitations greater than 0.181243
|
||
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= 0.536153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143400 3.902117
|
||
2 0.336002 9.143090
|
||
3 0.540548 14.709069
|
||
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= 0.540548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143292 3.899186
|
||
2 0.335884 9.139866
|
||
3 0.540301 14.702349
|
||
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= 0.540301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143299 3.899351
|
||
2 0.335891 9.140048
|
||
3 0.540315 14.702711
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.755400686297108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2296 % / 1.1117 %
|
||
|
||
||T1||/||T2|| : 8.5764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.981661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025363 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044731 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1439 % / 0.9252 %
|
||
|
||
||T1||/||T2|| : 9.6194
|
||
|
||
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 | 49 | | 0.886395 |
|
||
| 5 2 | 2 1 | 50 | | -0.410142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021488 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030850 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.021689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198928
|
||
|
||
|
||
Printed all double excitations greater than 0.020680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4878 %
|
||
|
||
Double Excitation Contribution (+/-): 11.4746 % / 69.0376 %
|
||
|
||
||T1||/||T2|| : 0.4920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.146141 |
|
||
| 5 2 | 2 1 | 50 | | -0.094755 |
|
||
| 6 1 | 1 2 | 17 | | -0.384983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.546350 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.314298 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.560934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.088290
|
||
|
||
|
||
Printed all double excitations greater than 0.179457
|
||
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= 0.335891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147817 4.022316
|
||
2 0.341004 9.279201
|
||
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= 0.341004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147727 4.019846
|
||
2 0.340901 9.276379
|
||
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= 0.340901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147728 4.019897
|
||
2 0.340903 9.276437
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.954812582926593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2256 % / 1.1174 %
|
||
|
||
||T1||/||T2|| : 8.5709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.981328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025297 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045124 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023615 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198652
|
||
|
||
|
||
Printed all double excitations greater than 0.023178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 0.9118 %
|
||
|
||
||T1||/||T2|| : 9.6896
|
||
|
||
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 | 49 | | 0.884319 |
|
||
| 5 2 | 2 1 | 50 | | -0.414047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021112 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030042 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.021382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198943
|
||
|
||
|
||
Printed all double excitations greater than 0.020532
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150990 4.108638
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150945 4.107412
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.144770755657134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2222 % / 1.1181 %
|
||
|
||
||T1||/||T2|| : 8.5798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.981108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025227 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045269 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023659 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198655
|
||
|
||
|
||
Printed all double excitations greater than 0.023154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.612413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1808423106 4.9209695960
|
||
2 0.3731723343 10.1545357661
|
||
3 0.5459910062 14.8571710443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.114873063885511
|
||
@@ 7 2 -108.922543040182688
|
||
@@ 7 3 -108.749724368337112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1178 %
|
||
|
||
Double Excitation Contribution : 5.8822 %
|
||
|
||
||T1||/||T2|| : 4.0001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.961874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059446 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058474 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.123164 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.071670 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194029
|
||
|
||
Printed all double excitations greater than 0.048507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2873 %
|
||
|
||
Double Excitation Contribution : 4.7127 %
|
||
|
||
||T1||/||T2|| : 4.4966
|
||
|
||
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 | 57 | | 0.892086 |
|
||
| 5 3 | 2 1 | 58 | | -0.363197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.046000 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.084595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.195230
|
||
|
||
Printed all double excitations greater than 0.043418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5065 %
|
||
|
||
Double Excitation Contribution : 65.4935 %
|
||
|
||
||T1||/||T2|| : 0.7259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | -0.549891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.597738 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.234157 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.405726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.117484
|
||
|
||
Printed all double excitations greater than 0.161856
|
||
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= 0.545991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182823 4.974856
|
||
2 0.375552 10.219303
|
||
3 0.549488 14.952327
|
||
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= 0.549488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182725 4.972197
|
||
2 0.375434 10.216088
|
||
3 0.549312 14.947552
|
||
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= 0.549312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182730 4.972325
|
||
2 0.375440 10.216243
|
||
3 0.549322 14.947819
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.746393108394670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0901 %
|
||
|
||
Double Excitation Contribution : 5.9099 %
|
||
|
||
||T1||/||T2|| : 3.9901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.961633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059273 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058344 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.123975 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.072240 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194000
|
||
|
||
Printed all double excitations greater than 0.048621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3117 %
|
||
|
||
Double Excitation Contribution : 4.6883 %
|
||
|
||
||T1||/||T2|| : 4.5089
|
||
|
||
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 | 57 | | 0.891447 |
|
||
| 5 3 | 2 1 | 58 | | -0.364771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045761 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.083643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.195255
|
||
|
||
Printed all double excitations greater than 0.043305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1683 %
|
||
|
||
Double Excitation Contribution : 64.8317 %
|
||
|
||
||T1||/||T2|| : 0.7365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | -0.555002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.593857 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.230775 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.405072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9370
|
||
|
||
Printed all single excitations greater than 0.118606
|
||
|
||
Printed all double excitations greater than 0.161036
|
||
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= 0.375440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187026 5.089245
|
||
2 0.380682 10.358881
|
||
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= 0.380682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186913 5.086157
|
||
2 0.380543 10.355089
|
||
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= 0.380543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186916 5.086235
|
||
2 0.380546 10.355186
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.915169268292445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0446 %
|
||
|
||
Double Excitation Contribution : 5.9554 %
|
||
|
||
||T1||/||T2|| : 3.9739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.961179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058826 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058017 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.125471 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073247 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.193953
|
||
|
||
Printed all double excitations greater than 0.048807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3659 %
|
||
|
||
Double Excitation Contribution : 4.6341 %
|
||
|
||
||T1||/||T2|| : 4.5364
|
||
|
||
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 | 57 | | 0.890050 |
|
||
| 5 3 | 2 1 | 58 | | -0.368221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045203 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.081523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.195311
|
||
|
||
Printed all double excitations greater than 0.043054
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.186916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190652 5.187898
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190591 5.186242
|
||
|
||
Converged root to diff. 0.000061 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.105124486951752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0277 %
|
||
|
||
Double Excitation Contribution : 5.9723 %
|
||
|
||
||T1||/||T2|| : 3.9679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.960893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058340 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.057666 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126372 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073817 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.193936
|
||
|
||
Printed all double excitations greater than 0.048876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.610157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1413653189 3.8467460073
|
||
2 0.3337423195 9.0815904829
|
||
3 0.5361533988 14.5894761306
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.154350055588509
|
||
@@ 7 2 -108.961973055019754
|
||
@@ 7 3 -108.759561975701914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2311 % / 1.1079 %
|
||
|
||
||T1||/||T2|| : 8.5838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.981816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025384 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023370 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 0.9312 %
|
||
|
||
||T1||/||T2|| : 9.5889
|
||
|
||
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 | 57 | | 0.887305 |
|
||
| 5 3 | 2 1 | 58 | | -0.408403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021647 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.031208 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.021810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.020745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8772 %
|
||
|
||
Double Excitation Contribution (+/-): 11.9560 % / 70.1668 %
|
||
|
||
||T1||/||T2|| : 0.4666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.144656 |
|
||
| 5 3 | 2 1 | 58 | | -0.089044 |
|
||
| 7 1 | 1 2 | 17 | | -0.365898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.556340 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.320890 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.560298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
|
||
Printed all single excitations greater than 0.084563
|
||
|
||
|
||
Printed all double excitations greater than 0.181243
|
||
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= 0.536153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143400 3.902117
|
||
2 0.336002 9.143090
|
||
3 0.540548 14.709069
|
||
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= 0.540548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143292 3.899186
|
||
2 0.335884 9.139866
|
||
3 0.540301 14.702349
|
||
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= 0.540301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143299 3.899351
|
||
2 0.335891 9.140048
|
||
3 0.540315 14.702711
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.755400686297108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2296 % / 1.1117 %
|
||
|
||
||T1||/||T2|| : 8.5764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.981661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025363 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023463 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1439 % / 0.9252 %
|
||
|
||
||T1||/||T2|| : 9.6194
|
||
|
||
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 | 57 | | 0.886395 |
|
||
| 5 3 | 2 1 | 58 | | -0.410142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021488 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030850 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.021689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198928
|
||
|
||
|
||
Printed all double excitations greater than 0.020680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4878 %
|
||
|
||
Double Excitation Contribution (+/-): 11.4746 % / 69.0376 %
|
||
|
||
||T1||/||T2|| : 0.4920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.146141 |
|
||
| 5 3 | 2 1 | 58 | | -0.094755 |
|
||
| 7 1 | 1 2 | 17 | | -0.384983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.546350 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.314298 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.560934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.088290
|
||
|
||
|
||
Printed all double excitations greater than 0.179457
|
||
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= 0.335891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147817 4.022316
|
||
2 0.341004 9.279201
|
||
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= 0.341004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147727 4.019846
|
||
2 0.340901 9.276379
|
||
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= 0.340901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147728 4.019897
|
||
2 0.340903 9.276437
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.954812582926550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2256 % / 1.1174 %
|
||
|
||
||T1||/||T2|| : 8.5709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.981328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025297 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023615 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024353 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198652
|
||
|
||
|
||
Printed all double excitations greater than 0.023178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 0.9118 %
|
||
|
||
||T1||/||T2|| : 9.6896
|
||
|
||
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 | 57 | | 0.884319 |
|
||
| 5 3 | 2 1 | 58 | | -0.414047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021112 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030042 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.021382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198943
|
||
|
||
|
||
Printed all double excitations greater than 0.020532
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150990 4.108638
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150945 4.107412
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.144770755657149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2222 % / 1.1181 %
|
||
|
||
||T1||/||T2|| : 8.5798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.981108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025227 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023659 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025099 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198655
|
||
|
||
|
||
Printed all double excitations greater than 0.023154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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= 0.706775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1347158179 3.6658038813
|
||
2 0.1561325902 4.2485839002
|
||
3 0.6665087522 18.1366257353
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.160999556567390
|
||
@@ 8 2 -109.139582784294120
|
||
@@ 8 3 -108.629206622320297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4957 %
|
||
|
||
Double Excitation Contribution : 2.5043 %
|
||
|
||
||T1||/||T2|| : 6.2395
|
||
|
||
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 | 41 | | 0.693507 |
|
||
| 7 2 | 1 1 | 25 | | -0.693507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.007932 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.007932 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006402 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009694 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008738 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008078 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006402 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009694 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008738 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008078 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011015 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007273 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009634 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007251 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011278 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006944 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020522 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.010031 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010075 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010989 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016074 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016168 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011115 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010989 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012326 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008090 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011278 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006944 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016074 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016168 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011115 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010989 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020522 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010031 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010075 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010989 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012326 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008090 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009634 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007251 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011015 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007273 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007670 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021749 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012796 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021749 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012796 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006646 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007547 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012669 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008503 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008503 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008005 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008005 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006807 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006807 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022356 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022356 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013682 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013682 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007086 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007282 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007670 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021749 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012796 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021749 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012796 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008503 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006646 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007547 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012669 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008503 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022356 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006807 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008005 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008005 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006807 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013682 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013682 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022356 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007086 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007282 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011278 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006944 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010989 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013427 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008775 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014807 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007692 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008796 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012389 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010300 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012326 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008090 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006473 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007044 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.012137 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010989 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007563 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.006578 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011278 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006944 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.012137 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010989 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012389 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010300 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012326 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010989 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008090 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006473 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007044 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014807 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008796 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007563 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013427 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008775 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007692 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.006578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.197480
|
||
|
||
Printed all double excitations greater than 0.006330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0728 %
|
||
|
||
Double Excitation Contribution : 3.9272 %
|
||
|
||
||T1||/||T2|| : 4.9461
|
||
|
||
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 | 41 | | 0.689435 |
|
||
| 7 2 | 1 1 | 25 | | 0.689435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.047523 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.068104 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.047523 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.068104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196034
|
||
|
||
Printed all double excitations greater than 0.039634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.5579 %
|
||
|
||
Double Excitation Contribution : 21.4421 %
|
||
|
||
||T1||/||T2|| : 1.9141
|
||
|
||
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 | 42 | | 0.619808 |
|
||
| 7 2 | 2 1 | 26 | | 0.619817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.125119 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.118877 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.118878 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.125117 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.099408 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.099409 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.174533 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.108701 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.108700 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.174531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.177266
|
||
|
||
Printed all double excitations greater than 0.092611
|
||
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= 0.666509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137507 3.741758
|
||
2 0.158764 4.320198
|
||
3 0.667991 18.176967
|
||
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= 0.667991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137410 3.739119
|
||
2 0.158673 4.317711
|
||
3 0.667942 18.175626
|
||
|
||
Converged root to diff. 0.000049 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.627773384500244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4717 %
|
||
|
||
Double Excitation Contribution : 2.5283 %
|
||
|
||
||T1||/||T2|| : 6.2090
|
||
|
||
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 | 41 | | 0.693335 |
|
||
| 7 2 | 1 1 | 25 | | -0.693335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.007994 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.007994 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006423 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009754 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008784 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008131 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006423 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009754 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008784 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008131 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011096 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007303 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009689 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007277 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011283 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006946 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021154 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.010484 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010409 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010969 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016581 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016571 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011412 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010969 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012330 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008091 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011283 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006946 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016581 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016571 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011412 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010969 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021154 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010484 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010409 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010969 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012330 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008091 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009689 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007277 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011096 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007303 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007675 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021755 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012802 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021755 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012802 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006648 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007513 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012680 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008512 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008512 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008046 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008046 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006845 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006845 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022360 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022360 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013688 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013688 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007096 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007287 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007675 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021755 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012802 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021755 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012802 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008512 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006648 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007513 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012680 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008512 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022360 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006845 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008046 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008046 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006845 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013688 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013688 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022360 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007096 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007287 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011283 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006946 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006469 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010969 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013443 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008770 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014850 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007699 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008796 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012116 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010119 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012330 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008091 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006450 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007025 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.012556 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010969 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007557 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.006589 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011283 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006946 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.012556 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010969 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012116 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010119 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012330 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006469 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010969 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008091 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006450 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007025 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014850 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008796 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007557 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013443 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008770 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007699 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.006589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197455
|
||
|
||
Printed all double excitations greater than 0.006360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0466 %
|
||
|
||
Double Excitation Contribution : 3.9534 %
|
||
|
||
||T1||/||T2|| : 4.9290
|
||
|
||
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 | 41 | | 0.689260 |
|
||
| 7 2 | 1 1 | 25 | | 0.689260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.047396 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.067946 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.047396 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.067946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.196007
|
||
|
||
Printed all double excitations greater than 0.039766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.7675 %
|
||
|
||
Double Excitation Contribution : 21.2325 %
|
||
|
||
||T1||/||T2|| : 1.9261
|
||
|
||
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 | 42 | | 0.620553 |
|
||
| 7 2 | 2 1 | 26 | | 0.620558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.125023 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.118528 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.118528 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.125023 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.097985 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.097986 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.173676 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107909 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107908 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.173675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.177502
|
||
|
||
Printed all double excitations greater than 0.092158
|
||
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= 0.158673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159797 4.348289
|
||
2 0.180214 4.903880
|
||
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= 0.180214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159152 4.330756
|
||
2 0.179584 4.886735
|
||
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= 0.179584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159171 4.331250
|
||
2 0.179602 4.887220
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.116113345525989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2593 %
|
||
|
||
Double Excitation Contribution : 2.7407 %
|
||
|
||
||T1||/||T2|| : 5.9571
|
||
|
||
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 | 41 | | 0.691839 |
|
||
| 7 2 | 1 1 | 25 | | -0.691839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008492 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008492 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006641 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010266 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009189 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008563 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006641 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010266 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009189 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008563 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011728 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007536 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010068 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007458 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011289 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006951 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025999 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013821 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012955 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010832 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020343 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019514 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013642 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010832 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012326 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008081 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011289 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006951 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020343 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019514 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013642 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010832 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025999 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013821 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012955 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010832 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012326 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008081 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010068 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007458 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011728 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007536 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007713 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021746 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012835 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021746 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012835 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006629 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007225 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012745 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008545 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008545 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008308 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008308 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007104 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007104 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022340 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022340 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013718 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013718 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007135 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007325 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007713 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021746 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012835 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021746 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012835 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008545 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006629 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007225 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012745 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008545 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022340 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007104 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008308 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008308 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007104 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013718 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013718 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022340 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007135 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007325 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011289 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006951 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010077 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009966 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010832 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013440 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008699 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015100 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007748 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008777 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.009877 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008591 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012326 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008081 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006839 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015660 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006627 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010832 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007494 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.006626 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011289 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006951 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015660 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006627 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010832 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.009877 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008591 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012326 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010077 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009966 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010832 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008081 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006839 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015100 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008777 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007494 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013440 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008699 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007748 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.006626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.197240
|
||
|
||
Printed all double excitations greater than 0.006622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8296 %
|
||
|
||
Double Excitation Contribution : 4.1704 %
|
||
|
||
||T1||/||T2|| : 4.7936
|
||
|
||
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 | 41 | | 0.687760 |
|
||
| 7 2 | 1 1 | 25 | | 0.687760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.046039 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.066231 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.046039 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.066231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195785
|
||
|
||
Printed all double excitations greater than 0.040843
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159782 4.347900
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159765 4.347431
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.135950208999091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2535 %
|
||
|
||
Double Excitation Contribution : 2.7465 %
|
||
|
||
||T1||/||T2|| : 5.9506
|
||
|
||
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 | 41 | | 0.691798 |
|
||
| 7 2 | 1 1 | 25 | | -0.691798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008508 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008508 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006646 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010281 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009201 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008574 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006646 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010281 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009201 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008574 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011737 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007541 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010073 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007461 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011288 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006951 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.026110 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013911 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013024 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010828 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020433 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019593 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013702 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010828 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012325 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008080 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011288 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006951 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020433 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019593 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013702 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010828 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.026110 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013911 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013024 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010828 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012325 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008080 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010073 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007461 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011737 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007541 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007714 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021743 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012835 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021743 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012835 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007221 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012746 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008546 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008546 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008312 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008312 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007109 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007109 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022338 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022338 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013718 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013718 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007138 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007324 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007714 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021743 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012835 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021743 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012835 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008546 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007221 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012746 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008546 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022338 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007109 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008312 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008312 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007109 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013718 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013718 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022338 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007138 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007324 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011288 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006951 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010210 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010063 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010828 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013434 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008696 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015099 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007749 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008775 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.009819 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008549 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012325 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008080 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006834 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015746 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006701 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010828 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007492 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011288 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006951 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015746 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006701 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010828 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.009819 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008549 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012325 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010210 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010063 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010828 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008080 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006834 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015099 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008775 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007492 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013434 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008696 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.197234
|
||
|
||
Printed all double excitations greater than 0.006629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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= 0.707466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1022315301 2.7818614445
|
||
2 0.1315209816 3.5788679622
|
||
3 0.6147578866 16.7284130492
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.193483844395715
|
||
@@ 8 2 -109.164194392907973
|
||
@@ 8 3 -108.680957487883958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1139 % / 0.5670 %
|
||
|
||
||T1||/||T2|| : 12.0774
|
||
|
||
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 | 41 | | 0.697621 |
|
||
| 7 2 | 1 1 | 25 | | 0.697621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004595 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004595 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003618 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005972 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004994 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004736 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003618 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005972 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004994 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004736 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005667 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003877 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004505 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004381 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012096 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006856 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006316 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006073 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012096 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004308 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006856 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003964 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006316 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004505 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004381 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005667 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003877 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003872 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011347 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006577 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005177 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004182 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003629 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003637 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003662 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006455 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004161 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004258 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003672 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003565 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004949 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014500 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003883 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005012 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004839 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004086 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003455 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003519 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.005040 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004957 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005193 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003441 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011288 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006842 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003655 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003496 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003872 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005177 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004182 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011347 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006577 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004161 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003629 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003637 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003662 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006455 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004258 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003672 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003565 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011288 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004839 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005012 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003455 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004086 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003441 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003519 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006842 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004949 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014500 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003883 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.005040 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004957 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005193 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003655 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003496 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005512 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005776 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003609 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005743 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003963 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007229 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003958 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004319 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004626 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004738 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006334 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004066 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003306 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003570 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005654 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.003422 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003869 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003406 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005512 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005776 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003609 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005654 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003422 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004626 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004738 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006334 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006073 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004308 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003964 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005743 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004066 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003306 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003570 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007229 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004319 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003869 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003963 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003958 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
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 : 3.5789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1323 % / 1.0346 %
|
||
|
||
||T1||/||T2|| : 9.2030
|
||
|
||
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 | 41 | | -0.697684 |
|
||
| 7 2 | 1 1 | 25 | | 0.697684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.025171 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.034768 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.025171 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.034768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7825 % / 96.5456 %
|
||
|
||
||T1||/||T2|| : 0.1657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.043985 |
|
||
| 6 3 | 2 1 | 42 | | -0.049941 |
|
||
| 7 2 | 2 1 | 26 | | -0.049941 |
|
||
| 8 1 | 1 3 | 17 | | -0.128484 |
|
||
| 8 1 | 2 3 | 18 | | 0.045837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673495 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.032692
|
||
|
||
|
||
Printed all double excitations greater than 0.197310
|
||
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= 0.614758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106369 2.894445
|
||
2 0.135933 3.698921
|
||
3 0.619716 16.863339
|
||
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= 0.619716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106172 2.889081
|
||
2 0.135720 3.693128
|
||
3 0.619463 16.856438
|
||
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= 0.619463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106182 2.889353
|
||
2 0.135731 3.693415
|
||
3 0.619475 16.856781
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.676240061705613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1124 % / 0.5714 %
|
||
|
||
||T1||/||T2|| : 12.0520
|
||
|
||
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 | 41 | | 0.697439 |
|
||
| 7 2 | 1 1 | 25 | | 0.697439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003351 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004642 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003351 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004642 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003646 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006023 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005033 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004776 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003646 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006023 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005033 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004776 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005688 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003886 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004846 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004642 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003476 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012370 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007080 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006480 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005871 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012370 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004230 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007080 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003885 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006480 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004846 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004642 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003476 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005688 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003886 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003876 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011332 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006578 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005179 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004186 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003629 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003609 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003664 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006462 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004154 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004263 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003666 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003575 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004688 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014480 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003884 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005034 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004882 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004109 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003317 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003475 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003521 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004837 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004931 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005187 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003442 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011272 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006841 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003660 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003500 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003876 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005179 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004186 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011332 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006578 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004154 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003629 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003609 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003664 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006462 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004263 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003666 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003575 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011272 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004882 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005034 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003317 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003475 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004109 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003442 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003521 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006841 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004688 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014480 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003884 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004837 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004931 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005187 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003660 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003500 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005509 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005774 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003610 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005734 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003958 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007215 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003962 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004302 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004415 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004597 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006330 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004065 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003549 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005272 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.003689 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003857 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003402 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005509 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005774 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003610 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005272 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003689 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004415 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004597 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006330 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005871 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004230 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003885 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005734 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004065 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003549 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007215 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004302 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003857 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003958 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003962 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.003308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1309 % / 1.0351 %
|
||
|
||
||T1||/||T2|| : 9.2067
|
||
|
||
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 | 41 | | -0.697526 |
|
||
| 7 2 | 1 1 | 25 | | 0.697526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.024869 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.034524 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.024869 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.034524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7769 % / 96.4451 %
|
||
|
||
||T1||/||T2|| : 0.1690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.045082 |
|
||
| 6 3 | 2 1 | 42 | | -0.052377 |
|
||
| 7 2 | 2 1 | 26 | | -0.052377 |
|
||
| 8 1 | 1 3 | 17 | | -0.130143 |
|
||
| 8 1 | 2 3 | 18 | | 0.046040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672877 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.033335
|
||
|
||
|
||
Printed all double excitations greater than 0.197202
|
||
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= 0.135731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119797 3.259829
|
||
2 0.150646 4.099283
|
||
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= 0.150646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119503 3.251844
|
||
2 0.150313 4.090236
|
||
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= 0.150313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119509 3.252018
|
||
2 0.150320 4.090426
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.145394981779376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1074 % / 0.5846 %
|
||
|
||
||T1||/||T2|| : 11.9789
|
||
|
||
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 | 41 | | 0.696793 |
|
||
| 7 2 | 1 1 | 25 | | 0.696793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003594 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004789 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003594 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004789 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003754 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006198 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005167 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004908 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003754 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006198 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005167 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004908 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005724 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003901 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005897 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005447 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004043 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013159 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007747 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006975 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005177 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013159 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003969 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007747 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003585 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006975 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005897 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005447 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004043 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005724 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003901 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003888 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011244 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006574 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005175 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004194 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003615 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003503 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003662 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006474 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004115 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004259 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003613 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003602 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003795 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014329 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003865 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005108 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005015 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004162 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003401 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003525 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003522 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004119 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004811 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005150 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003438 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011178 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006828 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003670 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003506 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003888 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005175 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004194 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011244 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006574 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004115 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003615 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003503 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003662 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006474 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004259 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003613 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003602 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011178 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005015 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005108 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003401 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003525 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004162 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003438 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003522 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006828 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003795 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014329 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003865 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004119 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004811 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005150 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003670 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003506 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005481 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005748 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003609 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004335 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004030 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005711 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003909 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007117 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003968 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004226 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003694 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004096 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006295 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004057 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003466 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004039 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004511 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003802 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003364 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005481 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005748 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003609 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004039 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004511 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003694 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004096 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006295 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005177 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004335 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003969 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004030 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003585 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005711 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004057 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003466 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007117 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004226 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003802 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003909 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003968 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199307
|
||
|
||
|
||
Printed all double excitations greater than 0.003328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1261 % / 1.0306 %
|
||
|
||
||T1||/||T2|| : 9.2443
|
||
|
||
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 | 41 | | -0.696980 |
|
||
| 7 2 | 1 1 | 25 | | 0.696980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023641 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.033470 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023641 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.033470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.021509
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120111 3.268389
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120100 3.268085
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.175615448376234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1073 % / 0.5851 %
|
||
|
||
||T1||/||T2|| : 11.9762
|
||
|
||
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 | 41 | | 0.696765 |
|
||
| 7 2 | 1 1 | 25 | | 0.696765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003605 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004797 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003605 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004797 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003759 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006206 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005175 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004914 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003759 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006206 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005175 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004914 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005723 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003901 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005937 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005483 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004067 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013187 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007776 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006996 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005150 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013187 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003960 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007776 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003569 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006996 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005937 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005483 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004067 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005723 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003901 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003888 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011239 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006573 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005174 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004195 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003613 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003499 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003662 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006474 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004113 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004257 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003609 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003604 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003758 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014318 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003862 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005112 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005021 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004162 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003405 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003526 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003522 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004090 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004804 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005148 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003437 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011173 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006828 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003670 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003505 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003888 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005174 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004195 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011239 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006573 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004113 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003613 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003499 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003662 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006474 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004257 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003609 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003604 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011173 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005021 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005112 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003405 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003526 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004162 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003437 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003522 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006828 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003758 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014318 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003862 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004090 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004804 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005148 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003670 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003505 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005479 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005746 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003608 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004381 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004063 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005711 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003903 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007108 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003967 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004222 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003666 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004075 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006293 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004056 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003461 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003990 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004545 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003799 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003360 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005479 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005746 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003608 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003990 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004545 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003666 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004075 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006293 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005150 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004381 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003960 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004063 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003569 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005711 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004056 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003461 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007108 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004222 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003799 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003903 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003967 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.003328
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
Total MP2 energy: -109.3307467876
|
||
Total CC2 energy: -109.3708741524
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5415402 | 14.73606 | 118854.328 | 92.34 |
|
||
| ^1Ag | 2 | 0.6362823 | 17.31412 | 139647.818 | 86.17 |
|
||
| ^1Ag | 3 | 0.6397440 | 17.40832 | 140407.584 | 91.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5204509 | 14.16219 | 114225.757 | 97.19 |
|
||
| ^3Ag | 2 | 0.5934110 | 16.14753 | 130238.653 | 96.26 |
|
||
| ^3Ag | 3 | 0.6328210 | 17.21993 | 138888.147 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4520761 | 12.30162 | 99219.224 | 81.11 |
|
||
| ^1B3u | 2 | 0.5721825 | 15.56988 | 125579.546 | 95.58 |
|
||
| ^1B3u | 3 | 0.6272072 | 17.06718 | 137656.073 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3886318 | 10.57521 | 85294.828 | 95.88 |
|
||
| ^3B3u | 2 | 0.5547573 | 15.09572 | 121755.163 | 98.63 |
|
||
| ^3B3u | 3 | 0.6185180 | 16.83073 | 135749.004 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4520761 | 12.30162 | 99219.224 | 81.11 |
|
||
| ^1B2u | 2 | 0.5721825 | 15.56988 | 125579.546 | 95.58 |
|
||
| ^1B2u | 3 | 0.6272072 | 17.06718 | 137656.073 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3886318 | 10.57521 | 85294.828 | 95.88 |
|
||
| ^3B2u | 2 | 0.5547573 | 15.09572 | 121755.163 | 98.63 |
|
||
| ^3B2u | 3 | 0.6185180 | 16.83073 | 135749.004 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6397437 | 17.40831 | 140407.500 | 87.40 |
|
||
| ^1B1g | 2 | 0.6467047 | 17.59773 | 141935.276 | 88.54 |
|
||
| ^1B1g | 3 | 0.9165596 | 24.94086 | 201161.589 | 20.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6385008 | 17.37449 | 140134.718 | 96.96 |
|
||
| ^3B1g | 2 | 0.6463041 | 17.58683 | 141847.344 | 96.39 |
|
||
| ^3B1g | 3 | 0.9178241 | 24.97526 | 201439.107 | 50.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2693215 | 7.32861 | 59109.227 | 96.91 |
|
||
| ^1B1u | 2 | 0.3639390 | 9.90328 | 79875.368 | 96.04 |
|
||
| ^1B1u | 3 | 0.5160275 | 14.04182 | 113254.939 | 93.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1548534 | 4.21378 | 33986.403 | 99.31 |
|
||
| ^3B1u | 2 | 0.2000239 | 5.44293 | 43900.163 | 99.27 |
|
||
| ^3B1u | 3 | 0.3921612 | 10.67125 | 86069.424 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2346932 | 6.38633 | 51509.207 | 93.75 |
|
||
| ^1B2g | 2 | 0.4674485 | 12.71992 | 102593.086 | 97.14 |
|
||
| ^1B2g | 3 | 0.6533521 | 17.77861 | 143394.209 | 93.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2002639 | 5.44946 | 43952.849 | 98.28 |
|
||
| ^3B2g | 2 | 0.4238748 | 11.53422 | 93029.760 | 99.22 |
|
||
| ^3B2g | 3 | 0.6456069 | 17.56786 | 141694.340 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2346932 | 6.38633 | 51509.207 | 93.75 |
|
||
| ^1B3g | 2 | 0.4674485 | 12.71992 | 102593.086 | 97.14 |
|
||
| ^1B3g | 3 | 0.6533521 | 17.77861 | 143394.209 | 93.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2002639 | 5.44946 | 43952.849 | 98.28 |
|
||
| ^3B3g | 2 | 0.4238748 | 11.53422 | 93029.760 | 99.22 |
|
||
| ^3B3g | 3 | 0.6456069 | 17.56786 | 141694.340 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2407832 | 6.55204 | 52845.800 | 97.42 |
|
||
| ^1Au | 2 | 0.2693215 | 7.32861 | 59109.243 | 96.91 |
|
||
| ^1Au | 3 | 0.7537698 | 20.51112 | 165433.341 | 93.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2000224 | 5.44289 | 43899.852 | 99.27 |
|
||
| ^3Au | 2 | 0.2381538 | 6.48049 | 52268.715 | 99.04 |
|
||
| ^3Au | 3 | 0.7504282 | 20.42019 | 164699.942 | 98.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8293339838
|
||
2 ^1Ag -108.7345918684
|
||
3 ^1Ag -108.7311301233
|
||
1 ^3Ag -108.8504233021
|
||
2 ^3Ag -108.7774631796
|
||
3 ^3Ag -108.7380531868
|
||
1 ^1B3u -108.9187980985
|
||
2 ^1B3u -108.7986916341
|
||
3 ^1B3u -108.7436669299
|
||
1 ^3B3u -108.9822423174
|
||
2 ^3B3u -108.8161168075
|
||
3 ^3B3u -108.7523561740
|
||
1 ^1B2u -108.9187980985
|
||
2 ^1B2u -108.7986916341
|
||
3 ^1B2u -108.7436669299
|
||
1 ^3B2u -108.9822423174
|
||
2 ^3B2u -108.8161168075
|
||
3 ^3B2u -108.7523561740
|
||
1 ^1B1g -108.7311305023
|
||
2 ^1B1g -108.7241694453
|
||
3 ^1B1g -108.4543145042
|
||
1 ^3B1g -108.7323733894
|
||
2 ^3B1g -108.7245700911
|
||
3 ^3B1g -108.4530500404
|
||
1 ^1B1u -109.1015526970
|
||
2 ^1B1u -109.0069351927
|
||
3 ^1B1u -108.8548466767
|
||
1 ^3B1u -109.2160207057
|
||
2 ^3B1u -109.1708502883
|
||
3 ^3B1u -108.9787129983
|
||
1 ^1B2g -109.1361809363
|
||
2 ^1B2g -108.9034256553
|
||
3 ^1B2g -108.7175220556
|
||
1 ^3B2g -109.1706102365
|
||
2 ^3B2g -108.9469993744
|
||
3 ^3B2g -108.7252672297
|
||
1 ^1B3g -109.1361809363
|
||
2 ^1B3g -108.9034256553
|
||
3 ^1B3g -108.7175220556
|
||
1 ^3B3g -109.1706102365
|
||
2 ^3B3g -108.9469993744
|
||
3 ^3B3g -108.7252672297
|
||
1 ^1Au -109.1300909681
|
||
2 ^1Au -109.1015526229
|
||
3 ^1Au -108.6171043820
|
||
1 ^3Au -109.1708517069
|
||
2 ^3Au -109.1327203637
|
||
3 ^3Au -108.6204459921
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
Total RSTAR energy: -109.3708741524
|
||
Total CCSD energy: -109.2435167370
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3234661 | 8.80196 | 70992.612 | 1.36 |
|
||
| ^1Ag | 2 | 0.4567154 | 12.42786 | 100237.452 | 15.13 |
|
||
| ^1Ag | 3 | 0.4626759 | 12.59005 | 101545.624 | 0.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5112162 | 13.91090 | 112198.997 | 24.17 |
|
||
| ^3Ag | 2 | 0.5283418 | 14.37691 | 115957.620 | 98.29 |
|
||
| ^3Ag | 3 | 0.5691048 | 15.48613 | 124904.058 | 65.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3949391 | 10.74684 | 86679.105 | 39.03 |
|
||
| ^1B3u | 2 | 0.5029182 | 13.68510 | 110377.778 | 37.44 |
|
||
| ^1B3u | 3 | 0.5264991 | 14.32677 | 115553.200 | 48.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3713172 | 10.10405 | 81494.697 | 92.42 |
|
||
| ^3B3u | 2 | 0.3911157 | 10.64280 | 85839.974 | 5.94 |
|
||
| ^3B3u | 3 | 0.4541829 | 12.35894 | 99681.618 | 28.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3949391 | 10.74684 | 86679.105 | 39.03 |
|
||
| ^1B2u | 2 | 0.5029182 | 13.68510 | 110377.778 | 37.44 |
|
||
| ^1B2u | 3 | 0.5264991 | 14.32677 | 115553.200 | 48.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3713172 | 10.10405 | 81494.697 | 92.42 |
|
||
| ^3B2u | 2 | 0.3911157 | 10.64280 | 85839.974 | 5.94 |
|
||
| ^3B2u | 3 | 0.4541829 | 12.35894 | 99681.618 | 28.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3838306 | 10.44456 | 84241.071 | 0.03 |
|
||
| ^1B1g | 2 | 0.4567152 | 12.42785 | 100237.396 | 8.83 |
|
||
| ^1B1g | 3 | 0.4626757 | 12.59005 | 101545.580 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3221009 | 8.76481 | 70692.986 | 0.35 |
|
||
| ^3B1g | 2 | 0.3814343 | 10.37935 | 83715.148 | 1.47 |
|
||
| ^3B1g | 3 | 0.4789341 | 13.03246 | 105113.879 | 21.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1973677 | 5.37065 | 43317.200 | 95.28 |
|
||
| ^1B1u | 2 | 0.3274529 | 8.91045 | 71867.593 | 95.57 |
|
||
| ^1B1u | 3 | 0.5464461 | 14.86955 | 119931.053 | 94.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0611370 | 1.66362 | 13418.026 | 99.41 |
|
||
| ^3B1u | 2 | 0.1239897 | 3.37393 | 27212.584 | 99.30 |
|
||
| ^3B1u | 3 | 0.3536786 | 9.62408 | 77623.484 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1996494 | 5.43274 | 43817.970 | 94.58 |
|
||
| ^1B2g | 2 | 0.4004071 | 10.89563 | 87879.191 | 95.97 |
|
||
| ^1B2g | 3 | 0.6124129 | 16.66460 | 134409.087 | 82.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1565698 | 4.26048 | 34363.089 | 98.78 |
|
||
| ^3B2g | 2 | 0.3538703 | 9.62930 | 77665.558 | 99.07 |
|
||
| ^3B2g | 3 | 0.6101571 | 16.60322 | 133914.005 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1996494 | 5.43274 | 43817.970 | 94.58 |
|
||
| ^1B3g | 2 | 0.4004071 | 10.89563 | 87879.191 | 95.97 |
|
||
| ^1B3g | 3 | 0.6124129 | 16.66460 | 134409.087 | 82.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1565698 | 4.26048 | 34363.089 | 98.78 |
|
||
| ^3B3g | 2 | 0.3538703 | 9.62930 | 77665.558 | 99.07 |
|
||
| ^3B3g | 3 | 0.6101571 | 16.60322 | 133914.005 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1748084 | 4.75678 | 38366.010 | 96.73 |
|
||
| ^1Au | 2 | 0.1973679 | 5.37065 | 43317.255 | 95.28 |
|
||
| ^1Au | 3 | 0.7067754 | 19.23234 | 155119.259 | 87.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1239891 | 3.37392 | 27212.467 | 99.30 |
|
||
| ^3Au | 2 | 0.1622093 | 4.41394 | 35600.835 | 98.88 |
|
||
| ^3Au | 3 | 0.7074661 | 19.25113 | 155270.867 | 96.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9200505939
|
||
2 ^1Ag -108.7868012967
|
||
3 ^1Ag -108.7808408280
|
||
1 ^3Ag -108.7323004878
|
||
2 ^3Ag -108.7151749400
|
||
3 ^3Ag -108.6744119696
|
||
1 ^1B3u -108.8485776720
|
||
2 ^1B3u -108.7405985694
|
||
3 ^1B3u -108.7170176118
|
||
1 ^3B3u -108.8721995708
|
||
2 ^3B3u -108.8524010317
|
||
3 ^3B3u -108.7893338628
|
||
1 ^1B2u -108.8485776720
|
||
2 ^1B2u -108.7405985694
|
||
3 ^1B2u -108.7170176118
|
||
1 ^3B2u -108.8721995708
|
||
2 ^3B2u -108.8524010317
|
||
3 ^3B2u -108.7893338628
|
||
1 ^1B1g -108.8596861703
|
||
2 ^1B1g -108.7868015514
|
||
3 ^1B1g -108.7808410281
|
||
1 ^3B1g -108.9214157905
|
||
2 ^3B1g -108.8620824554
|
||
3 ^3B1g -108.7645826604
|
||
1 ^1B1u -109.0461490502
|
||
2 ^1B1u -108.9160638855
|
||
3 ^1B1u -108.6970706469
|
||
1 ^3B1u -109.1823797101
|
||
2 ^3B1u -109.1195270797
|
||
3 ^3B1u -108.8898381172
|
||
1 ^1B2g -109.0438673722
|
||
2 ^1B2g -108.8431096790
|
||
3 ^1B2g -108.6311038716
|
||
1 ^3B2g -109.0869469832
|
||
2 ^3B2g -108.8896464154
|
||
3 ^3B2g -108.6333596317
|
||
1 ^1B3g -109.0438673722
|
||
2 ^1B3g -108.8431096790
|
||
3 ^1B3g -108.6311038716
|
||
1 ^3B3g -109.0869469832
|
||
2 ^3B3g -108.8896464154
|
||
3 ^3B3g -108.6333596317
|
||
1 ^1Au -109.0687083320
|
||
2 ^1Au -109.0461487984
|
||
3 ^1Au -108.5367413833
|
||
1 ^3Au -109.1195276125
|
||
2 ^3Au -109.0813073952
|
||
3 ^3Au -108.5360506045
|
||
|
||
|
||
Total SCF energy: -108.6816630468
|
||
Total RSTAR energy: -109.2435167370
|
||
Total CC3 energy: -109.2957153745
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2463816 | 6.70438 | 54074.511 | 0.93 |
|
||
| ^1Ag | 2 | 0.3720186 | 10.12314 | 81648.642 | 0.58 |
|
||
| ^1Ag | 3 | 0.3831171 | 10.42515 | 84084.485 | 5.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.2488978 | 6.77285 | 54626.747 | 0.29 |
|
||
| ^3Ag | 2 | 0.4134504 | 11.25056 | 90741.862 | 3.39 |
|
||
| ^3Ag | 3 | 0.5074865 | 13.80941 | 111380.406 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3148655 | 8.56793 | 69104.988 | 13.43 |
|
||
| ^1B3u | 2 | 0.4139708 | 11.26472 | 90856.079 | 3.80 |
|
||
| ^1B3u | 3 | 0.4743882 | 12.90876 | 104116.172 | 64.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2925287 | 7.96011 | 64202.624 | 3.69 |
|
||
| ^3B3u | 2 | 0.3213093 | 8.74327 | 70519.241 | 40.86 |
|
||
| ^3B3u | 3 | 0.3839594 | 10.44807 | 84269.354 | 57.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3148655 | 8.56793 | 69104.988 | 13.43 |
|
||
| ^1B2u | 2 | 0.4139708 | 11.26472 | 90856.079 | 3.80 |
|
||
| ^1B2u | 3 | 0.4743882 | 12.90876 | 104116.172 | 64.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2925287 | 7.96011 | 64202.624 | 3.69 |
|
||
| ^3B2u | 2 | 0.3213093 | 8.74327 | 70519.241 | 40.86 |
|
||
| ^3B2u | 3 | 0.3839594 | 10.44807 | 84269.354 | 57.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3134613 | 8.52972 | 68796.800 | 0.03 |
|
||
| ^1B1g | 2 | 0.3720173 | 10.12311 | 81648.359 | 0.30 |
|
||
| ^1B1g | 3 | 0.3831127 | 10.42503 | 84083.509 | 2.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2488970 | 6.77283 | 54626.572 | 0.29 |
|
||
| ^3B1g | 2 | 0.3001113 | 8.16644 | 65866.808 | 0.92 |
|
||
| ^3B1g | 3 | 0.3952508 | 10.75532 | 86747.513 | 5.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1796042 | 4.88728 | 39418.574 | 95.83 |
|
||
| ^1B1u | 2 | 0.2605754 | 7.09062 | 57189.689 | 96.23 |
|
||
| ^1B1u | 3 | 0.4831905 | 13.14828 | 106048.051 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0681617 | 1.85477 | 14959.762 | 99.34 |
|
||
| ^3B1u | 2 | 0.1200992 | 3.26807 | 26358.736 | 99.31 |
|
||
| ^3B1u | 3 | 0.3462597 | 9.42220 | 75995.213 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1905909 | 5.18624 | 41829.864 | 94.03 |
|
||
| ^1B2g | 2 | 0.3805461 | 10.35519 | 83520.216 | 95.37 |
|
||
| ^1B2g | 3 | 0.5493223 | 14.94782 | 120562.301 | 35.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1509446 | 4.10741 | 33128.514 | 98.66 |
|
||
| ^3B2g | 2 | 0.3409028 | 9.27644 | 74819.514 | 98.95 |
|
||
| ^3B2g | 3 | 0.5403147 | 14.70271 | 118585.366 | 19.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1905909 | 5.18624 | 41829.864 | 94.03 |
|
||
| ^1B3g | 2 | 0.3805461 | 10.35519 | 83520.216 | 95.37 |
|
||
| ^1B3g | 3 | 0.5493223 | 14.94782 | 120562.301 | 35.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1509446 | 4.10741 | 33128.514 | 98.66 |
|
||
| ^3B3g | 2 | 0.3409028 | 9.27644 | 74819.514 | 98.95 |
|
||
| ^3B3g | 3 | 0.5403147 | 14.70271 | 118585.366 | 19.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1597652 | 4.34743 | 35064.400 | 97.25 |
|
||
| ^1Au | 2 | 0.1796020 | 4.88722 | 39418.089 | 95.83 |
|
||
| ^1Au | 3 | 0.6679420 | 18.17563 | 146596.321 | 78.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1200999 | 3.26809 | 26358.887 | 99.31 |
|
||
| ^3Au | 2 | 0.1503204 | 4.09043 | 32991.512 | 98.84 |
|
||
| ^3Au | 3 | 0.6194753 | 16.85678 | 135959.115 | 2.78 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -109.0493337722
|
||
2 ^1Ag -108.9236967859
|
||
3 ^1Ag -108.9125982682
|
||
1 ^3Ag -109.0468176012
|
||
2 ^3Ag -108.8822650242
|
||
3 ^3Ag -108.7882288985
|
||
1 ^1B3u -108.9808498790
|
||
2 ^1B3u -108.8817446128
|
||
3 ^1B3u -108.8213271851
|
||
1 ^3B3u -109.0031866924
|
||
2 ^3B3u -108.9744060690
|
||
3 ^3B3u -108.9117559431
|
||
1 ^1B2u -108.9808498790
|
||
2 ^1B2u -108.8817446128
|
||
3 ^1B2u -108.8213271851
|
||
1 ^3B2u -109.0031866924
|
||
2 ^3B2u -108.9744060690
|
||
3 ^3B2u -108.9117559431
|
||
1 ^1B1g -108.9822540856
|
||
2 ^1B1g -108.9236980725
|
||
3 ^1B1g -108.9126027144
|
||
1 ^3B1g -109.0468183942
|
||
2 ^3B1g -108.9956041117
|
||
3 ^3B1g -108.9004646193
|
||
1 ^1B1u -109.1161111331
|
||
2 ^1B1u -109.0351399769
|
||
3 ^1B1u -108.8125248957
|
||
1 ^3B1u -109.2275536845
|
||
2 ^3B1u -109.1756161350
|
||
3 ^3B1u -108.9494557029
|
||
1 ^1B2g -109.1051244870
|
||
2 ^1B2g -108.9151692683
|
||
3 ^1B2g -108.7463931084
|
||
1 ^3B2g -109.1447707557
|
||
2 ^3B2g -108.9548125829
|
||
3 ^3B2g -108.7554006863
|
||
1 ^1B3g -109.1051244870
|
||
2 ^1B3g -108.9151692683
|
||
3 ^1B3g -108.7463931084
|
||
1 ^3B3g -109.1447707557
|
||
2 ^3B3g -108.9548125829
|
||
3 ^3B3g -108.7554006863
|
||
1 ^1Au -109.1359502090
|
||
2 ^1Au -109.1161133455
|
||
3 ^1Au -108.6277733845
|
||
1 ^3Au -109.1756154484
|
||
2 ^3Au -109.1453949818
|
||
3 ^3Au -108.6762400617
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 133267.070 33424.249
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 18:42:26 2020
|
||
Host name : nazare054.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 37 hours 1 minute 10 seconds
|
||
Total wall time used in DALTON: 9 hours 17 minutes 5 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 18:42:26 2020
|
||
Host name : nazare054.cluster
|