19698 lines
972 KiB
Plaintext
19698 lines
972 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
|
||
the code or for the correctness of the results.
|
||
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:05:25 2019
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Host name : nazare024.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
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
|
||
| 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
|
||
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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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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.FREEZE
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||
2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
|
||
|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.500
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||
|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.75000000 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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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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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
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||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.793766 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.793766
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 4.411418 0.000000 1.000000 0.000000
|
||
IC 4.411418 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 114561.59 MHz ( 3.821363 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 32.666666666667 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.823956 -1.436432 -0.375653
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.716507
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.716507
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.736819 -0.783069 -0.121671
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.300893
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.300893
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:25 2019
|
||
Host name : nazare024.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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -107.713138284 3.88D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983620
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.347056961 7.58D-01 -6.34D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.954830
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.372190149 1.41D-01 -2.51D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.964180
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.373735338 2.21D-02 -1.55D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.964138
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.373779944 2.13D-03 -4.46D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.964223
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.373780458 2.68D-04 -5.14D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.964225
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.373780466 1.81D-05 -7.27D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.964226
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.373780466 7.00D-07 -2.62D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -108.373780465550 7.00D-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 -15.63290141 -1.66859863 -0.64399863 0.73116447 0.88448854
|
||
1.68888847 2.91336902 3.83033016
|
||
|
||
2 B3u -0.78704257 0.75327606 2.29658442
|
||
|
||
3 B2u -0.78704257 0.75327606 2.29658442
|
||
|
||
4 B1g 1.68888847
|
||
|
||
5 B1u -15.59510317 -0.66243714 0.62961347 1.50224657 2.15684279
|
||
2.55055295 4.62620887 5.42761434
|
||
|
||
6 B2g 0.36239754 1.16722983 3.43918646
|
||
|
||
7 B3g 0.36239754 1.16722983 3.43918646
|
||
|
||
8 Au 2.55055295
|
||
|
||
E(LUMO) : 0.36239754 au (symmetry 6)
|
||
- E(HOMO) : -0.64399863 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 1.00639616 au
|
||
|
||
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
|
||
|
||
Largest off-diagonal Fock matrix element is 6.40D-04
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.021 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.373780465550
|
||
@ Nuclear repulsion: 32.666666666667
|
||
@ Electronic energy: -141.040447132216
|
||
|
||
@ Final gradient norm: 0.000000700301
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:25 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7044 -0.0787 0.0262 -0.1547 -0.3079 0.0000 0.5321
|
||
2 N :s 0.0043 0.5986 0.2358 -0.5679 -1.3611 0.0000 1.1071
|
||
3 N :s 0.0007 -0.2129 0.2298 0.2908 1.9117 -0.0000 -1.2580
|
||
4 N :pz -0.0070 -0.4326 0.6855 0.5070 -0.4672 -0.0000 -0.1121
|
||
5 N :pz 0.0034 0.1810 -0.1281 -1.5115 0.2927 -0.0000 0.9245
|
||
6 N :dxx -0.0019 -0.0094 0.0077 -0.0158 -0.1126 -0.2989 0.4271
|
||
7 N :dyy -0.0019 -0.0094 0.0077 -0.0158 -0.1126 0.2989 0.4271
|
||
8 N :dzz 0.0007 0.0315 -0.0290 -0.0060 -0.2094 0.0000 -0.4321
|
||
|
||
Orbital 8
|
||
1 N :s 0.7578
|
||
2 N :s 3.6972
|
||
3 N :s -1.4595
|
||
4 N :pz 0.1708
|
||
5 N :pz 0.1773
|
||
6 N :dxx -0.3809
|
||
7 N :dyy -0.3809
|
||
8 N :dzz -0.9690
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6795 -0.7802 0.6016
|
||
2 N :px -0.1434 0.9739 -0.4028
|
||
3 N :dxz -0.0530 0.0838 0.6592
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6795 -0.7802 0.6016
|
||
2 N :py -0.1434 0.9739 -0.4028
|
||
3 N :dyz -0.0530 0.0838 0.6592
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.5979
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7118 -0.0088 -0.0204 -0.5772 -0.2443 -0.0000 -0.0105
|
||
2 N :s 0.0145 0.5596 0.2869 -2.0634 -1.3235 -0.0000 1.5999
|
||
3 N :s -0.0041 0.0390 10.0765 13.6206 10.3122 0.0000 8.8608
|
||
4 N :pz -0.0079 0.3799 0.1221 -0.7982 0.2820 -0.0000 -0.3932
|
||
5 N :pz 0.0028 0.0006 -4.3898 -3.5895 -3.5087 -0.0000 -2.7221
|
||
6 N :dxx -0.0014 0.0046 -0.0239 -0.0687 -0.2627 -0.4560 -0.7844
|
||
7 N :dyy -0.0014 0.0046 -0.0239 -0.0687 -0.2627 0.4560 -0.7844
|
||
8 N :dzz 0.0003 -0.0028 0.0326 -0.1461 0.3106 0.0000 -0.4465
|
||
|
||
Orbital 8
|
||
1 N :s 1.5391
|
||
2 N :s 5.0074
|
||
3 N :s -4.0659
|
||
4 N :pz -3.1393
|
||
5 N :pz 1.5658
|
||
6 N :dxx -0.0989
|
||
7 N :dyy -0.0989
|
||
8 N :dzz 0.7510
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.5317 -1.0494 -1.5086
|
||
2 N :px 0.8739 1.8834 0.0078
|
||
3 N :dxz -0.0001 -0.2571 1.4800
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.5317 -1.0494 -1.5086
|
||
2 N :py 0.8739 1.8834 0.0078
|
||
3 N :dyz -0.0001 -0.2571 1.4800
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.9120
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:25 2019
|
||
Host name : nazare024.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6329
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.5951
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -108.6111599259993596
|
||
Iter. 1: Coupled cluster CC2 energy : -108.6111536829447317
|
||
Iter. 2: Coupled cluster CC2 energy : -108.6121184400233375
|
||
Iter. 3: Coupled cluster CC2 energy : -108.6121698949615535
|
||
Iter. 4: Coupled cluster CC2 energy : -108.6121641791149557
|
||
Iter. 5: Coupled cluster CC2 energy : -108.6121640785879663
|
||
Iter. 6: Coupled cluster CC2 energy : -108.6121641101637749
|
||
Iter. 7: Coupled cluster CC2 energy : -108.6121641108268676
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.612164110827
|
||
Final 2-norm of the CC vector function: 9.52144957D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
|
||
Total MP2 energy: -108.6111599260
|
||
|
||
Total CC2 energy: -108.6121641108
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9235374420 25.1307321672
|
||
2 0.9799049520 26.6645701378
|
||
3 1.1028017128 30.0087611133
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.688626668802328
|
||
@@ 1 2 -107.632259158838394
|
||
@@ 1 3 -107.509362398067680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1511 %
|
||
|
||
Double Excitation Contribution : 2.8489 %
|
||
|
||
||T1||/||T2|| : 5.8396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.306709 |
|
||
| 5 5 | 1 1 | 15 | | 0.903423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.037962 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.037262 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.041535 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.060696 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.034261 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.060696 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.034261 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.040108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.197131
|
||
|
||
Printed all double excitations greater than 0.033757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0222 %
|
||
|
||
Double Excitation Contribution : 3.9778 %
|
||
|
||
||T1||/||T2|| : 4.9132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.906168 |
|
||
| 5 5 | 1 1 | 15 | | -0.333068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.045148 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.056385 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.056385 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.077520 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.077520 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.040026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195982
|
||
|
||
Printed all double excitations greater than 0.039889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4300 %
|
||
|
||
Double Excitation Contribution : 3.5700 %
|
||
|
||
||T1||/||T2|| : 5.1972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.934814 |
|
||
| 2 2 | 1 1 | 11 | | -0.206781 |
|
||
| 3 3 | 1 1 | 13 | | -0.206781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | -0.039715 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | -0.039715 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.068800 |
|
||
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.038994 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.068800 |
|
||
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.038994 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.040744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.196398
|
||
|
||
Printed all double excitations greater than 0.037789
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8281335311 22.5346596929
|
||
2 0.9598405723 26.1185905939
|
||
3 1.0145278265 27.6067064773
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.784030579690452
|
||
@@ 1 2 -107.652323538500511
|
||
@@ 1 3 -107.597636284374957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1300 % / 0.3337 %
|
||
|
||
||T1||/||T2|| : 14.6512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.489556 |
|
||
| 1 1 | 2 2 | 7 | | -0.235046 |
|
||
| 5 5 | 1 1 | 15 | | 0.828537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.018727 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.018727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199536
|
||
|
||
|
||
Printed all double excitations greater than 0.013619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3989 % / 0.8660 %
|
||
|
||
||T1||/||T2|| : 8.8352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.849051 |
|
||
| 1 1 | 2 2 | 7 | | 0.284216 |
|
||
| 5 5 | 1 1 | 15 | | -0.392009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027221 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027221 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026414 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026414 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035954 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4586 % / 0.8061 %
|
||
|
||
||T1||/||T2|| : 8.8360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.755683 |
|
||
| 2 2 | 1 1 | 11 | | 0.356609 |
|
||
| 3 3 | 1 1 | 13 | | 0.356609 |
|
||
| 5 5 | 1 1 | 15 | | 0.352744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 271 | -0.023086 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 363 | -0.023086 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.023502 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026865 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.023502 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026865 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.030174 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.030174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6372945670 17.3416673171
|
||
2 0.9527991765 25.9269844661
|
||
3 1.1426779583 31.0938489520
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.974869543843781
|
||
@@ 2 2 -107.659364934346584
|
||
@@ 2 3 -107.469486152509191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5827 %
|
||
|
||
Double Excitation Contribution : 3.4173 %
|
||
|
||
||T1||/||T2|| : 5.3163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.973507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.095261 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040627 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.073993 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039080 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.044382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196553
|
||
|
||
Printed all double excitations greater than 0.036972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1051 %
|
||
|
||
Double Excitation Contribution : 2.8949 %
|
||
|
||
||T1||/||T2|| : 5.7917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.980132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.050173 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.035787 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041484 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.064563 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.035658 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.065487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197084
|
||
|
||
Printed all double excitations greater than 0.034029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7507 %
|
||
|
||
Double Excitation Contribution : 2.2493 %
|
||
|
||
||T1||/||T2|| : 6.5924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.981617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.044891 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.045031 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.048600 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.057460 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.034217 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.032410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.197738
|
||
|
||
Printed all double excitations greater than 0.029995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5292849281 14.4025755354
|
||
2 0.9245624115 25.1586230062
|
||
3 1.1158156479 30.3628883015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.082879182713270
|
||
@@ 2 2 -107.687601699298810
|
||
@@ 2 3 -107.496348462961990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 0.5566 %
|
||
|
||
||T1||/||T2|| : 11.5063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.982972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.023437 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017449 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.023561 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.033570 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018412 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2422 % / 0.6004 %
|
||
|
||
||T1||/||T2|| : 10.8477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.985144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023949 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.021200 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019845 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031411 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 0.4479 %
|
||
|
||
||T1||/||T2|| : 13.0525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.977905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | -0.016774 |
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.022074 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.021819 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.015901 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.021631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.015278
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6372945670 17.3416673171
|
||
2 0.9527991765 25.9269844661
|
||
3 1.1426779583 31.0938489520
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.974869543843781
|
||
@@ 3 2 -107.659364934346584
|
||
@@ 3 3 -107.469486152509191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5827 %
|
||
|
||
Double Excitation Contribution : 3.4173 %
|
||
|
||
||T1||/||T2|| : 5.3163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.973507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.073993 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039080 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.095261 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040627 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.044382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196553
|
||
|
||
Printed all double excitations greater than 0.036972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1051 %
|
||
|
||
Double Excitation Contribution : 2.8949 %
|
||
|
||
||T1||/||T2|| : 5.7917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.980132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.050173 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.035658 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041484 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.065487 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.035787 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.064563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197084
|
||
|
||
Printed all double excitations greater than 0.034029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7507 %
|
||
|
||
Double Excitation Contribution : 2.2493 %
|
||
|
||
||T1||/||T2|| : 6.5924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.981617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.048600 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.044891 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.057460 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.045031 |
|
||
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.032410 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.034217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.197738
|
||
|
||
Printed all double excitations greater than 0.029995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5292849281 14.4025755354
|
||
2 0.9245624115 25.1586230062
|
||
3 1.1158156479 30.3628883015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.082879182713270
|
||
@@ 3 2 -107.687601699298810
|
||
@@ 3 3 -107.496348462961990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 0.5566 %
|
||
|
||
||T1||/||T2|| : 11.5063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.982972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.033570 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018412 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.023437 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017449 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020865 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.023561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2422 % / 0.6004 %
|
||
|
||
||T1||/||T2|| : 10.8477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.985144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023949 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.021200 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019845 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031649 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 0.4479 %
|
||
|
||
||T1||/||T2|| : 13.0525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.977905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.015901 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.022074 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.021631 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.021819 |
|
||
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | 0.016774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.015278
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.365
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1107739211 30.2256959376
|
||
2 1.1143873526 30.3240224108
|
||
3 1.7894443504 48.6932577407
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.501390189721263
|
||
@@ 4 2 -107.497776758210946
|
||
@@ 4 3 -106.822719760441601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0977 %
|
||
|
||
Double Excitation Contribution : 1.9023 %
|
||
|
||
||T1||/||T2|| : 7.1810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.700341 |
|
||
| 3 2 | 1 1 | 3 | | 0.700341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.030444 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.198089
|
||
|
||
Printed all double excitations greater than 0.027585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2147 %
|
||
|
||
Double Excitation Contribution : 1.7853 %
|
||
|
||
||T1||/||T2|| : 7.4171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.700766 |
|
||
| 3 2 | 1 1 | 3 | | 0.700766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008258 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.006146 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.008044 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | 0.008258 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | -0.006146 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.006376 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | -0.008044 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | -0.006376 |
|
||
| 4 2 2 1 | 1 1 1 1 | 5 1 | 5 | 0.006242 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.018190 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.018190 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.009255 |
|
||
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.007015 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | 0.007015 |
|
||
| 1 2 3 1 | 1 2 1 2 | 6 4 | 45 | -0.005789 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.018066 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.008478 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.019424 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.006224 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | -0.018190 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | -0.007015 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 6 | 66 | -0.006242 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | 0.009255 |
|
||
| 3 1 1 2 | 2 3 2 1 | 4 7 | 82 | 0.005789 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | -0.018190 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | -0.007015 |
|
||
| 4 1 2 2 | 1 1 1 1 | 5 5 | 57 | -0.005633 |
|
||
| 4 1 2 2 | 1 4 1 1 | 5 8 | 96 | -0.005633 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.012444 |
|
||
| 1 1 3 2 | 2 2 1 1 | 7 6 | 72 | -0.005633 |
|
||
| 1 1 3 2 | 5 2 1 1 | 10 6 | 75 | 0.005633 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | -0.012444 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | 0.012444 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.012444 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | 0.021077 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | -0.018066 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.019424 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | 0.008478 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | 0.006224 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.021077 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.010135 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.025998 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.007094 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.007385 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | -0.010135 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.015803 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.005686 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.025998 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | 0.010135 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.015340 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.018615 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.006961 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.009708 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | 0.006961 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | -0.010135 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.015803 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.025998 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | 0.015340 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | 0.005686 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.018615 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | 0.009708 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | 0.007094 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.025998 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | -0.007385 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | -0.007385 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | 0.007385 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.007308 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | -0.006791 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.017528 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | 0.006207 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | 0.007308 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | -0.006859 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | -0.006744 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | 458 | 0.005375 |
|
||
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | -0.006859 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.006791 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.017528 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.006207 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.006744 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | 513 | -0.005375 |
|
||
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.006859 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | 0.006859 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.007832 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | -0.007832 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.007099 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.021825 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.014091 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.006514 |
|
||
| 7 5 2 1 | 3 3 1 2 | 5 9 | 611 | 0.006340 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.023851 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.014091 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.006925 |
|
||
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.007662 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.008858 |
|
||
| 6 5 3 1 | 1 6 1 2 | 6 12 | 639 | -0.006057 |
|
||
| 6 5 3 1 | 2 6 1 2 | 7 12 | 640 | 0.005805 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.005643 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.005636 |
|
||
| 4 5 5 1 | 1 2 1 2 | 9 8 | 606 | 0.006962 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.006310 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.006096 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | -0.006925 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | 0.005636 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | 0.005643 |
|
||
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | 0.007662 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | -0.007099 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | 0.006514 |
|
||
| 8 7 1 3 | 1 2 2 1 | 2 17 | 680 | -0.006340 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.021825 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | -0.014091 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | -0.008858 |
|
||
| 6 7 3 3 | 1 1 1 1 | 6 16 | 675 | -0.006962 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.023851 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | -0.014091 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | 0.006310 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | -0.006096 |
|
||
| 6 1 3 5 | 1 2 1 1 | 6 20 | 711 | 0.006057 |
|
||
| 6 1 3 5 | 2 2 1 1 | 7 20 | 712 | -0.005805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
Printed all double excitations greater than 0.005345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.6933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5617 %
|
||
|
||
Double Excitation Contribution : 6.4383 %
|
||
|
||
||T1||/||T2|| : 3.8121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.965405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.196530 |
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.060902 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.060902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.193455
|
||
|
||
Printed all double excitations greater than 0.050748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0867092051 29.5708617047
|
||
2 1.1155472290 30.3555842539
|
||
3 1.7766010316 48.3437732599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.525454905718917
|
||
@@ 4 2 -107.496616881782302
|
||
@@ 4 3 -106.835563079180403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1084 % / 0.3914 %
|
||
|
||
||T1||/||T2|| : 14.1095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.705284 |
|
||
| 3 2 | 1 1 | 3 | | 0.705284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004130 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.003086 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004032 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004130 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.003086 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003559 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003173 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003559 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004032 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003173 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004492 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007052 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005219 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009033 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.004556 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003522 |
|
||
| 1 2 3 1 | 1 2 1 2 | 6 4 | (-) 45 | -0.002890 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005612 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.008988 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.004220 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009561 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003106 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005219 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.009033 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003522 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004492 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.004556 |
|
||
| 3 1 1 2 | 2 3 2 1 | 4 7 | (-) 82 | 0.002890 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007052 |
|
||
| 4 1 2 2 | 1 4 1 1 | 5 8 | (+) 96 | -0.003457 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004264 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.006199 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004264 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008512 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.006199 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005536 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.007211 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.010412 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.005612 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.008988 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009561 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.004220 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.003106 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005536 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.007211 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.010412 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004024 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005063 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003458 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.012154 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003539 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003688 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.007082 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.007840 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003123 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.010659 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005680 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003015 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007600 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.005880 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.009221 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003107 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003476 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003936 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.004834 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005680 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003107 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.003476 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004024 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005063 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.003458 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.007082 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.007840 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.012154 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003015 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.007600 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003123 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.005880 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.009221 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.003936 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.004834 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003539 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.010659 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003688 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003618 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.003375 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008640 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.003075 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.003618 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003426 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.002959 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.002972 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003375 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008640 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003075 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.002959 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002972 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003426 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003908 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003908 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.003510 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.009403 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005736 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.003202 |
|
||
| 7 5 2 1 | 3 3 1 2 | 5 9 | (-) 611 | -0.003151 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.011819 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.007007 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.003427 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004393 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008035 |
|
||
| 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.003470 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003167 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.003058 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.003427 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.003510 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.003202 |
|
||
| 8 7 1 3 | 1 2 2 1 | 2 17 | (-) 680 | -0.003151 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.009403 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.005736 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.004393 |
|
||
| 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | -0.003470 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008035 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.011819 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.007007 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | 0.003167 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.003058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.199500
|
||
|
||
|
||
Printed all double excitations greater than 0.002828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1107 % / 0.4499 %
|
||
|
||
||T1||/||T2|| : 13.3188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.705122 |
|
||
| 3 2 | 1 1 | 3 | | 0.705122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009699 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004154 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.004397 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004048 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004154 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006186 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.004397 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003588 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003209 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | -0.003588 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004048 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.003209 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004578 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007107 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004054 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.007107 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.004644 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005675 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009094 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.004267 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009782 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003133 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004054 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.007107 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004578 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.004644 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.007107 |
|
||
| 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.004073 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004757 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005038 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004299 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005038 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.004254 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004299 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004299 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004299 |
|
||
| 1 1 3 2 | 1 5 1 1 | 6 9 | (+) 110 | -0.003658 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.005645 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.007334 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.010610 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.005675 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.009094 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.009782 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.004267 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.003133 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005645 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.007334 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.010610 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004054 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005101 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003476 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.014602 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003571 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003717 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.005101 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.007189 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.007956 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003151 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.011572 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.005101 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005736 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003064 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007722 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.005976 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.009372 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003135 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003504 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003979 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.004886 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005736 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | 0.003135 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.003504 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004054 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.005101 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.003476 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.007189 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.007956 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.014602 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | 0.003064 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.007722 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.003151 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.005976 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.009372 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.003979 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.004886 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.003571 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.011572 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.003717 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.003717 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.003717 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003678 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.003418 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.008827 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.003125 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.003678 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.003009 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.002998 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003418 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008827 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003125 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.003009 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002998 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003942 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.003942 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.003575 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.009550 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005803 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.003276 |
|
||
| 7 5 2 1 | 3 3 1 2 | 5 9 | (-) 611 | -0.003189 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.013437 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.008376 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.003486 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004456 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009169 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.005287 |
|
||
| 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.003503 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003637 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.003604 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.003486 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.005287 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.003575 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.003276 |
|
||
| 8 7 1 3 | 1 2 2 1 | 2 17 | (-) 680 | 0.003189 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.009550 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005803 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004456 |
|
||
| 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | 0.003503 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009169 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013437 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008376 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.003637 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.002995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2049 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2149 % / 0.5802 %
|
||
|
||
||T1||/||T2|| : 11.1698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.992194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | 0.021378 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | 0.021378 |
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | 0.030139 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | 0.030139 |
|
||
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | -0.019388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199203
|
||
|
||
|
||
Printed all double excitations greater than 0.017834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7107836805 19.3414078197
|
||
2 0.8528508007 23.2072508121
|
||
3 0.8958088097 24.3761976997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.901380430347203
|
||
@@ 5 2 -107.759313310110954
|
||
@@ 5 3 -107.716355301118213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2001 %
|
||
|
||
Double Excitation Contribution : 1.7999 %
|
||
|
||
||T1||/||T2|| : 7.3863
|
||
|
||
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 | 13 | | 0.693569 |
|
||
| 7 3 | 1 1 | 16 | | -0.693569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036460 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
Printed all double excitations greater than 0.026832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4326 %
|
||
|
||
Double Excitation Contribution : 2.5674 %
|
||
|
||
||T1||/||T2|| : 6.1603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | -0.201484 |
|
||
| 5 1 | 1 2 | 7 | | 0.631667 |
|
||
| 6 2 | 1 1 | 13 | | -0.512015 |
|
||
| 7 3 | 1 1 | 16 | | -0.512015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.039513 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.032188 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.032188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.197416
|
||
|
||
Printed all double excitations greater than 0.032046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9939 %
|
||
|
||
Double Excitation Contribution : 3.0061 %
|
||
|
||
||T1||/||T2|| : 5.6803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.251683 |
|
||
| 5 1 | 1 2 | 7 | | 0.703652 |
|
||
| 6 2 | 1 1 | 13 | | 0.428201 |
|
||
| 7 3 | 1 1 | 16 | | 0.428201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.039925 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.047556 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.060937 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.060937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.196971
|
||
|
||
Printed all double excitations greater than 0.034676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6194514041 16.8561301557
|
||
2 0.6619076489 18.0114233458
|
||
3 0.8137011998 22.1419359786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.992712706750169
|
||
@@ 5 2 -107.950256461924738
|
||
@@ 5 3 -107.798462911072974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1221 % / 0.2716 %
|
||
|
||
||T1||/||T2|| : 15.9078
|
||
|
||
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 | 13 | | 0.686485 |
|
||
| 7 3 | 1 1 | 16 | | 0.686485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.002601 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003090 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002601 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003129 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003129 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003090 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004514 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002824 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004345 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003725 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004333 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.002955 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003553 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004245 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004080 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006283 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005156 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007820 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.002776 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.002983 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002709 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.002959 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012045 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009970 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003678 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.002909 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003458 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006570 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003942 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004514 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004333 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.002955 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005156 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007820 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.002776 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002709 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.002959 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006095 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009970 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007912 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002824 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012045 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004345 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003725 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003553 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004245 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004080 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006283 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007947 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.002909 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004348 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003458 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002983 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003678 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002931 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004496 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003235 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004496 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006570 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003942 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003235 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004547 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003896 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003382 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003797 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002516 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005581 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005581 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009190 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002550 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009190 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005107 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003492 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.002742 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003219 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002991 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003572 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003109 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003556 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002526 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.002560 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003738 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004901 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007602 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003931 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006477 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.004703 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002882 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007602 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002526 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003449 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007384 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003789 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004547 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003896 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003382 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003797 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009190 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002516 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005581 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009190 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002550 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005107 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003492 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002742 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003219 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002991 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005581 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003572 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003556 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007602 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002526 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006477 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.004703 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002882 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.002560 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003931 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003738 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004901 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007602 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003109 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002526 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007384 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003449 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003789 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004333 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004333 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006095 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004348 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007912 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002931 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199606
|
||
|
||
|
||
Printed all double excitations greater than 0.002510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 0.3087 %
|
||
|
||
||T1||/||T2|| : 15.4487
|
||
|
||
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 | 13 | | -0.692719 |
|
||
| 7 3 | 1 1 | 16 | | 0.692719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.002606 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003178 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002606 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003178 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004629 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.009534 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006424 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004120 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004581 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.002924 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003847 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004271 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004373 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006156 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005724 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008269 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.002773 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003405 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002749 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003101 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012383 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.007840 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003756 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.009333 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004955 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005764 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004440 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004629 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004581 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.002924 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005724 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008269 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.002773 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002749 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003101 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009155 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007840 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003936 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.009534 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012383 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003355 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006424 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004120 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003847 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004271 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004373 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006156 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003628 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.009333 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003855 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004955 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003405 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003756 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003355 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004402 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.002903 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004402 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005764 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004440 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.002903 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004650 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003979 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003518 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.003829 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002703 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005521 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009274 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002620 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006043 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005289 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003619 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002880 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003374 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003044 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003606 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003070 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003542 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.002790 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004499 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003882 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005183 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003443 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007300 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003396 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003673 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006280 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.005843 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003675 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002831 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002588 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003439 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003604 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003711 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004650 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003979 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003518 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003829 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006043 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002703 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005521 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009274 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002620 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005289 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003619 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002880 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003374 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003044 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003396 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003606 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002676 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003542 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004499 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007300 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002588 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003604 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006280 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005843 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003675 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.002831 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.002790 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003673 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003882 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005183 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003070 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003443 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003439 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003711 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004409 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.005029 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002775 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.003009 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003321 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004351 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004409 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.005029 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002775 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.003009 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009155 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003855 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003936 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003321 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004351 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199582
|
||
|
||
|
||
Printed all double excitations greater than 0.002584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1831 % / 0.4542 %
|
||
|
||
||T1||/||T2|| : 12.4867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.361974 |
|
||
| 5 1 | 1 2 | 7 | | 0.898558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.016127 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024289 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024289 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.017355 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.017355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.015966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5628704276 15.3164834659
|
||
2 0.9778661449 26.6090913751
|
||
3 1.0722475917 29.1773411854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.049293683226438
|
||
@@ 6 2 -107.634297965916730
|
||
@@ 6 3 -107.539916519148619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9245 %
|
||
|
||
Double Excitation Contribution : 3.0755 %
|
||
|
||
||T1||/||T2|| : 5.6138
|
||
|
||
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 | 4 | | 0.973754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.036963 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.088210 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.038743 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.067578 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.036863 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.042188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196900
|
||
|
||
Printed all double excitations greater than 0.035074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0279 %
|
||
|
||
Double Excitation Contribution : 2.9721 %
|
||
|
||
||T1||/||T2|| : 5.7137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.981259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.035762 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.067817 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.067398 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.036362 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038228 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054726 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.035841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197006
|
||
|
||
Printed all double excitations greater than 0.034479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0351 %
|
||
|
||
Double Excitation Contribution : 2.9649 %
|
||
|
||
||T1||/||T2|| : 5.7208
|
||
|
||
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 | 7 | | 0.982094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | -0.035370 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.057090 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.055238 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.050031 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.066522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197013
|
||
|
||
Printed all double excitations greater than 0.034438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4984925903 13.5646734004
|
||
2 0.9609341152 26.1483474098
|
||
3 1.0572808951 28.7700766535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.113671520530232
|
||
@@ 6 2 -107.651229995602350
|
||
@@ 6 3 -107.554883215759801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2070 % / 0.5337 %
|
||
|
||
||T1||/||T2|| : 11.5761
|
||
|
||
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 | 4 | | 0.982183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.021910 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032388 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.017922 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020121 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199258
|
||
|
||
|
||
Printed all double excitations greater than 0.017213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2307 % / 0.5983 %
|
||
|
||
||T1||/||T2|| : 10.9375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.978746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.022422 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.032301 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025055 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.031961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2424 % / 0.6611 %
|
||
|
||
||T1||/||T2|| : 10.4728
|
||
|
||
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 | 7 | | 0.982165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.028212 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.029172 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.024688 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.023477 |
|
||
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.023771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019011
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5628704276 15.3164834659
|
||
2 0.9778661449 26.6090913751
|
||
3 1.0722475917 29.1773411854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.049293683226438
|
||
@@ 7 2 -107.634297965916730
|
||
@@ 7 3 -107.539916519148633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9245 %
|
||
|
||
Double Excitation Contribution : 3.0755 %
|
||
|
||
||T1||/||T2|| : 5.6138
|
||
|
||
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 | 4 | | 0.973754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.036963 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.067578 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.038743 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.036863 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.088210 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.042188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196900
|
||
|
||
Printed all double excitations greater than 0.035074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0279 %
|
||
|
||
Double Excitation Contribution : 2.9721 %
|
||
|
||
||T1||/||T2|| : 5.7137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.981259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.036362 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.035762 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.067398 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.067817 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038228 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054726 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.035841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197006
|
||
|
||
Printed all double excitations greater than 0.034479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0351 %
|
||
|
||
Double Excitation Contribution : 2.9649 %
|
||
|
||
||T1||/||T2|| : 5.7208
|
||
|
||
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 | 8 | | 0.982094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | -0.035370 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.057090 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.050031 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.055238 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.066522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197013
|
||
|
||
Printed all double excitations greater than 0.034438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4984925903 13.5646734004
|
||
2 0.9609341152 26.1483474098
|
||
3 1.0572808951 28.7700766535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.113671520530232
|
||
@@ 7 2 -107.651229995602350
|
||
@@ 7 3 -107.554883215759787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2070 % / 0.5337 %
|
||
|
||
||T1||/||T2|| : 11.5761
|
||
|
||
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 | 4 | | 0.982183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021874 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032388 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.017922 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.021910 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199258
|
||
|
||
|
||
Printed all double excitations greater than 0.017213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2307 % / 0.5983 %
|
||
|
||
||T1||/||T2|| : 10.9375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.978746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025055 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.031961 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.022422 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.032301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2424 % / 0.6611 %
|
||
|
||
||T1||/||T2|| : 10.4728
|
||
|
||
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 | 8 | | 0.982165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.028212 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.023771 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.024688 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.029172 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.023477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019011
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6994894723 19.0340767829
|
||
2 0.7107842395 19.3414230317
|
||
3 1.4630948385 39.8128357851
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.912674638479899
|
||
@@ 8 2 -107.901379871316934
|
||
@@ 8 3 -107.149069272363064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5423 %
|
||
|
||
Double Excitation Contribution : 1.4577 %
|
||
|
||
||T1||/||T2|| : 8.2220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.692754 |
|
||
| 7 2 | 1 1 | 3 | | -0.692752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.005126 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006300 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.005126 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006300 |
|
||
| 6 3 2 2 | 2 1 1 1 | 14 3 | 60 | 0.004973 |
|
||
| 7 3 3 2 | 1 1 1 1 | 16 3 | 62 | -0.004973 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.010116 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.006083 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.011193 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.015840 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.008761 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.007696 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008503 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.006306 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009819 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009819 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.007696 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008503 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.010116 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.006083 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.015839 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.011194 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.008761 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.006306 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.005725 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008758 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.005725 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008759 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009465 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008125 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007290 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.007907 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.019245 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011909 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.019245 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011032 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.007510 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006255 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011909 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005397 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.008828 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005118 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.006688 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.006688 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | 263 | 0.005013 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.008828 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.015527 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.004863 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.015527 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.004863 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005118 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007685 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009465 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008125 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007290 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.007907 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011909 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011909 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.019244 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.019244 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011032 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.007510 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006255 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005397 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.008827 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005118 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.008827 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.006688 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.006688 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | 471 | -0.005013 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.015527 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.004863 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005118 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.015527 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.004863 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007685 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017235 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005430 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.013496 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.015006 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | 592 | 0.005075 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.006083 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006281 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008355 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.008761 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008850 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012503 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011887 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008959 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.004885 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.010116 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.023376 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011004 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018874 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.013616 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006358 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | 652 | -0.005075 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.004885 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.010116 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017235 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005429 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.006083 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006281 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.008761 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018874 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006358 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.023376 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011005 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.013495 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008355 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008850 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012503 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008959 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.015006 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.013616 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
Printed all double excitations greater than 0.004829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2001 %
|
||
|
||
Double Excitation Contribution : 1.7999 %
|
||
|
||
||T1||/||T2|| : 7.3863
|
||
|
||
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 | 6 | | 0.693569 |
|
||
| 7 2 | 1 1 | 3 | | 0.693570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036461 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
Printed all double excitations greater than 0.026832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4419 %
|
||
|
||
Double Excitation Contribution : 3.5581 %
|
||
|
||
||T1||/||T2|| : 5.2062
|
||
|
||
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 | 7 | | -0.685871 |
|
||
| 7 2 | 2 1 | 4 | | 0.686270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.038447 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.038473 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.037815 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.042799 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.040720 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.040691 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.042773 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.037797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196410
|
||
|
||
Printed all double excitations greater than 0.037726
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6619090368 18.0114611112
|
||
2 0.6976360252 18.9836419209
|
||
3 1.4376023614 39.1191501981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.950255074071535
|
||
@@ 8 2 -107.914528085610954
|
||
@@ 8 3 -107.174561749394044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 0.3087 %
|
||
|
||
||T1||/||T2|| : 15.4492
|
||
|
||
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 | 6 | | 0.692713 |
|
||
| 7 2 | 1 1 | 3 | | 0.692727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.002606 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003178 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.002606 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003178 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004582 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005239 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006482 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003967 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.003581 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004744 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003855 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004744 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003967 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004582 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009156 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003936 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006482 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005239 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003627 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.003581 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.002903 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004402 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.002903 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004401 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004650 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003979 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003518 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003830 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009274 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002702 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006043 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002621 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005286 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.003618 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.002879 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003374 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003044 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005519 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003607 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003070 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003542 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002589 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003605 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003396 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.002789 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004499 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003882 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005183 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003321 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003673 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006281 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.005845 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003674 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002831 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007300 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003439 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003711 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003442 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004650 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003979 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003518 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003830 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002702 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005519 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006043 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002621 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009274 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005287 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.003619 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.002879 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003374 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003044 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003606 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.002677 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003542 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004499 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003442 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003396 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006282 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.005845 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003674 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002831 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.002789 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003673 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003882 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005183 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007300 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003070 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002589 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003605 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003321 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003439 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003711 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005725 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008269 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.002772 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006425 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.007342 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004628 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002774 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003008 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.002750 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003101 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004119 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004351 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003846 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004270 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004373 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006155 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005762 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004440 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004409 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005029 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.002925 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011240 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004206 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.008981 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005393 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003139 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004628 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004409 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.005029 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.002925 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005725 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008269 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.002772 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002774 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003008 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.002750 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003101 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004351 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009155 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.008980 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003936 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003138 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011240 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004206 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006426 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004119 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003846 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004270 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004373 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006155 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004440 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003627 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.007342 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003855 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005393 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199582
|
||
|
||
|
||
Printed all double excitations greater than 0.002584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1349 % / 0.4287 %
|
||
|
||
||T1||/||T2|| : 13.2824
|
||
|
||
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 | 6 | | -0.695731 |
|
||
| 7 2 | 1 1 | 3 | | 0.695731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.017982 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.017982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.015015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1902 % / 0.8132 %
|
||
|
||
||T1||/||T2|| : 9.9331
|
||
|
||
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 | 7 | | 0.691076 |
|
||
| 7 2 | 2 1 | 4 | | 0.691096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.020622 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.020615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198994
|
||
|
||
|
||
Printed all double excitations greater than 0.020033
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.6121641108268676
|
||
Iter. 1: Coupled cluster CCSD energy : -108.6212352655712721
|
||
Iter. 2: Coupled cluster CCSD energy : -108.6254715412610210
|
||
Iter. 3: Coupled cluster CCSD energy : -108.6254123816507615
|
||
Iter. 4: Coupled cluster CCSD energy : -108.6254715020343014
|
||
Iter. 5: Coupled cluster CCSD energy : -108.6254751305056487
|
||
Iter. 6: Coupled cluster CCSD energy : -108.6254754607061273
|
||
Iter. 7: Coupled cluster CCSD energy : -108.6254756841938445
|
||
Iter. 8: Coupled cluster CCSD energy : -108.6254756710061713
|
||
Iter. 9: Coupled cluster CCSD energy : -108.6254756684739675
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.625475668474
|
||
Final 2-norm of the CC vector function: 1.12395061D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
|
||
Total RSTAR energy: -108.6121641108
|
||
|
||
Total CCSD energy: -108.6254756685
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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 0.9166272839 24.9426971999
|
||
2 0.9777998392 26.6072871044
|
||
3 1.0936058661 29.7585293972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.708848384559772
|
||
@@ 1 2 -107.647675829291899
|
||
@@ 1 3 -107.531869802357875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3352 %
|
||
|
||
Double Excitation Contribution : 4.6648 %
|
||
|
||
||T1||/||T2|| : 4.5207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.348478 |
|
||
| 5 5 | 1 1 | 15 | | 0.874791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052338 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.050929 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.051263 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.064602 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.064602 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.195279
|
||
|
||
Printed all double excitations greater than 0.043196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5819 %
|
||
|
||
Double Excitation Contribution : 5.4181 %
|
||
|
||
||T1||/||T2|| : 4.1781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.883904 |
|
||
| 5 5 | 1 1 | 15 | | -0.373389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.059182 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.059230 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.059230 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.085946 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.085946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194506
|
||
|
||
Printed all double excitations greater than 0.046554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2543 %
|
||
|
||
Double Excitation Contribution : 5.7457 %
|
||
|
||
||T1||/||T2|| : 4.0502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.917825 |
|
||
| 2 2 | 1 1 | 11 | | -0.218601 |
|
||
| 3 3 | 1 1 | 13 | | -0.218601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | -0.058980 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | 271 | 0.050415 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | -0.058980 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | 363 | 0.050415 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.078379 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.078379 |
|
||
| 6 6 1 1 | 2 1 2 2 | 5 4 | 710 | -0.049924 |
|
||
| 7 7 1 1 | 2 1 2 2 | 5 4 | 830 | -0.049924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194169
|
||
|
||
Printed all double excitations greater than 0.047940
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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 0.8252070281 22.4550254931
|
||
2 0.9576320629 26.0584939945
|
||
3 1.0137258818 27.5848844540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.800268640421706
|
||
@@ 1 2 -107.667843605605242
|
||
@@ 1 3 -107.611749786645191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.5941 %
|
||
|
||
||T1||/||T2|| : 11.7271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.498305 |
|
||
| 1 1 | 2 2 | 7 | | -0.237260 |
|
||
| 5 5 | 1 1 | 15 | | 0.821456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021513 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021513 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.020100 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.020100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199277
|
||
|
||
|
||
Printed all double excitations greater than 0.016993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3161 % / 1.1335 %
|
||
|
||
||T1||/||T2|| : 8.2451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.827847 |
|
||
| 1 1 | 2 2 | 7 | | 0.349896 |
|
||
| 5 5 | 1 1 | 15 | | -0.374577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.028182 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026093 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026093 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039270 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198545
|
||
|
||
|
||
Printed all double excitations greater than 0.024080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4218 % / 1.0998 %
|
||
|
||
||T1||/||T2|| : 8.0450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.225654 |
|
||
| 1 1 | 2 2 | 7 | | 0.710093 |
|
||
| 2 2 | 1 1 | 11 | | 0.376046 |
|
||
| 3 3 | 1 1 | 13 | | 0.376046 |
|
||
| 5 5 | 1 1 | 15 | | 0.373126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028599 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028599 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.033270 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.033270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198473
|
||
|
||
|
||
Printed all double excitations greater than 0.024670
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.6289125652 17.1135814462
|
||
2 0.9454224403 25.7262532635
|
||
3 1.1335240421 30.8447582203
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.996563103271924
|
||
@@ 2 2 -107.680053228182345
|
||
@@ 2 3 -107.491951626391739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1354 %
|
||
|
||
Double Excitation Contribution : 5.8646 %
|
||
|
||
||T1||/||T2|| : 4.0064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.960931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.142121 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.049822 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.090918 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.051528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194047
|
||
|
||
Printed all double excitations greater than 0.048434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4634 %
|
||
|
||
Double Excitation Contribution : 4.5366 %
|
||
|
||
||T1||/||T2|| : 4.5873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.972369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.067372 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.045701 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.073097 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.076984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195411
|
||
|
||
Printed all double excitations greater than 0.042598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2062 %
|
||
|
||
Double Excitation Contribution : 3.7938 %
|
||
|
||
||T1||/||T2|| : 5.0358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.975167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.046271 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.058200 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.062132 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.062613 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.051420 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.045035 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.051803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196170
|
||
|
||
Printed all double excitations greater than 0.038955
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.5262095904 14.3188913380
|
||
2 0.9178855949 24.9769375838
|
||
3 1.1077311364 30.1428975536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.099266078121957
|
||
@@ 2 2 -107.707590073568028
|
||
@@ 2 3 -107.517744532084919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.8670 %
|
||
|
||
||T1||/||T2|| : 9.7471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.981150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025714 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024795 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.045532 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021715 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025086 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.020520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 0.9844 %
|
||
|
||
||T1||/||T2|| : 9.0454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.983568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.022806 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.022493 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.037838 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.021977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1469 % / 0.7714 %
|
||
|
||
||T1||/||T2|| : 10.3874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.976511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.023874 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.030434 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.020021 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.022925 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.026440 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.025006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.6289125652 17.1135814462
|
||
2 0.9454224403 25.7262532635
|
||
3 1.1335240421 30.8447582203
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.996563103271924
|
||
@@ 3 2 -107.680053228182359
|
||
@@ 3 3 -107.491951626391739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1354 %
|
||
|
||
Double Excitation Contribution : 5.8646 %
|
||
|
||
||T1||/||T2|| : 4.0064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.960931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.090918 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.142121 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.049822 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.051528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194047
|
||
|
||
Printed all double excitations greater than 0.048434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4634 %
|
||
|
||
Double Excitation Contribution : 4.5366 %
|
||
|
||
||T1||/||T2|| : 4.5873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.972369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.067372 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.045701 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.076984 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.073097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195411
|
||
|
||
Printed all double excitations greater than 0.042598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2062 %
|
||
|
||
Double Excitation Contribution : 3.7938 %
|
||
|
||
||T1||/||T2|| : 5.0358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.975167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.062132 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.046271 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.062613 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.058200 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.051420 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.051803 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.045035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196170
|
||
|
||
Printed all double excitations greater than 0.038955
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.5262095904 14.3188913380
|
||
2 0.9178855949 24.9769375838
|
||
3 1.1077311364 30.1428975536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.099266078121957
|
||
@@ 3 2 -107.707590073568028
|
||
@@ 3 3 -107.517744532084919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.8670 %
|
||
|
||
||T1||/||T2|| : 9.7471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.981150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045532 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021715 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.025714 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025086 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024795 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.020520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 0.9844 %
|
||
|
||
||T1||/||T2|| : 9.0454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.983568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.022806 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.022493 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.037620 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.021977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1469 % / 0.7714 %
|
||
|
||
||T1||/||T2|| : 10.3874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.976511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.020021 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.023874 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.022925 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.030434 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.026440 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.025006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0984752404 29.8910318130
|
||
2 1.1014526084 29.9720501156
|
||
3 1.1137318265 30.3061846377
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.527000428025218
|
||
@@ 4 2 -107.524023060098116
|
||
@@ 4 3 -107.511743841974280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4088 %
|
||
|
||
Double Excitation Contribution : 3.5912 %
|
||
|
||
||T1||/||T2|| : 5.1813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.694273 |
|
||
| 3 2 | 1 1 | 3 | | 0.694273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.018767 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008721 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.008924 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009168 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008721 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.008924 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010594 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009168 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010594 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.019534 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015667 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.013791 |
|
||
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008887 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.022201 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.011904 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.031827 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.011483 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015667 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.013791 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.019534 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008887 |
|
||
| 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.009950 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.011523 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.012904 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.011523 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.011189 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008096 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.012904 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008096 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.033353 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.022201 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.031827 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.011904 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.011483 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.033353 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.012178 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012493 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.036974 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009265 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010264 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.019270 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.007857 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.035079 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.020857 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.007881 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.026036 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009600 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011117 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009600 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012493 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.019270 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.036974 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.020857 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.007881 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | -0.007857 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.026036 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011117 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009265 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.035079 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010264 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.014862 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.014306 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.013783 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010432 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.032056 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.012418 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.014306 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.013783 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012516 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | 458 | -0.007688 |
|
||
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.008851 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010432 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.032056 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.012418 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012516 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | 513 | -0.007688 |
|
||
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.008851 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012653 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012653 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.013711 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.026739 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019747 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.011922 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.036066 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024249 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.014371 |
|
||
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016742 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.008584 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009099 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.019655 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008875 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008312 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.014371 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.019655 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009099 |
|
||
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016742 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.013711 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.011922 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.026739 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019747 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.008584 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.036066 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024249 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008875 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
Printed all single excitations greater than 0.196376
|
||
|
||
Printed all double excitations greater than 0.007580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4540 %
|
||
|
||
Double Excitation Contribution : 3.5460 %
|
||
|
||
||T1||/||T2|| : 5.2154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.694451 |
|
||
| 3 2 | 1 1 | 3 | | 0.694451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008641 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009405 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | 0.008641 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.011168 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | -0.009405 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | -0.011168 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020086 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.020086 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.013374 |
|
||
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008908 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | 0.008908 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.024637 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.013076 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.037260 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012726 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | -0.020086 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | -0.008908 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | 0.013374 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | -0.020086 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | -0.008908 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.014055 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | -0.014055 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | 0.014055 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.014055 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | 0.033912 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | -0.024637 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.037260 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | 0.013076 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | 0.012726 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.033912 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012742 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.032107 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009576 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010507 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | -0.012742 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 200 | -0.008184 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.019856 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.007959 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.032107 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | 0.012742 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | 202 | 0.008184 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.020763 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008184 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.026493 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.008624 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.010904 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | 0.008624 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | -0.012742 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.019856 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.032107 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | 0.020763 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | -0.008184 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | 0.007959 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.026493 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | 0.010904 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | 0.009576 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.032107 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | -0.010507 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | -0.010507 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | 0.010507 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.013809 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.013648 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | -0.012057 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | 338 | 0.008171 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.036767 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | 0.014116 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | -0.013809 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | 0.013648 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | -0.009023 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | -0.012330 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | 458 | 0.007771 |
|
||
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | -0.009023 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.012057 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | 506 | -0.008171 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036767 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.014116 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012330 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | 513 | -0.007771 |
|
||
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009023 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | 0.009023 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.013571 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | -0.013571 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.013023 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.026952 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.018713 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.014959 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.030625 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.018713 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.015922 |
|
||
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.014839 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009831 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.010038 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.011167 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | -0.015922 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | 0.011167 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | 0.010038 |
|
||
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | 0.014839 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | -0.013023 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | 0.014959 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.026952 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | -0.018713 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | -0.009831 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.030625 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | -0.018713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
Printed all single excitations greater than 0.196422
|
||
|
||
Printed all double excitations greater than 0.007532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5796 %
|
||
|
||
Double Excitation Contribution : 99.4204 %
|
||
|
||
||T1||/||T2|| : 0.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.020228 |
|
||
| 3 2 | 1 1 | 3 | | 0.020228 |
|
||
| 4 1 | 1 2 | 2 | | -0.059556 |
|
||
| 8 5 | 1 1 | 7 | | 0.037762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.602644 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.755954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.015226
|
||
|
||
Printed all double excitations greater than 0.199420
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0757582843 29.2728719916
|
||
2 1.0852689729 29.5316709938
|
||
3 1.1023706864 29.9970322905
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.549717384157717
|
||
@@ 4 2 -107.540206695533413
|
||
@@ 4 3 -107.523104982036287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1291 % / 0.7839 %
|
||
|
||
||T1||/||T2|| : 10.4173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.703818 |
|
||
| 3 2 | 1 1 | 3 | | 0.703818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004291 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004722 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004291 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005337 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004722 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005337 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006254 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007673 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005266 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010293 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005637 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004634 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006058 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011441 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006336 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016730 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.005940 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005266 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010293 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004634 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006254 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005637 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007673 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.003969 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.006897 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.003969 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008080 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.006897 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007961 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.009375 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017154 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006058 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011441 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016730 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006336 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.005940 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007961 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.009375 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.017154 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006520 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.014399 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004780 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005228 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.008447 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010160 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004576 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.013267 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005482 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003882 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.010815 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004095 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007346 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.013536 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004635 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003944 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005813 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005482 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004635 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006520 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.008447 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010160 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.014399 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003882 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.010815 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004095 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004576 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.007346 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.013536 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.003944 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005813 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004780 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.013267 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005228 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007689 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006870 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005854 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.003949 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017442 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.006723 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.007689 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.006870 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004574 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004517 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004321 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005854 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.003949 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017442 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.006723 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004517 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004321 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004574 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006515 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006515 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007188 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010702 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006351 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.008244 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.016398 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009424 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008844 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004834 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005443 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008308 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.005764 |
|
||
| 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.003851 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003968 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.008844 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.005764 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005443 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007188 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.008244 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.010702 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006351 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.004834 |
|
||
| 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | -0.003851 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008308 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.016398 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009424 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | 0.003968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.199085
|
||
|
||
|
||
Printed all double excitations greater than 0.003822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6661 % / 98.8366 %
|
||
|
||
||T1||/||T2|| : 0.0707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.049858 |
|
||
| 3 2 | 1 1 | 3 | | -0.049858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.595471 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.756320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.014104
|
||
|
||
|
||
Printed all double excitations greater than 0.199502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1413 % / 0.9324 %
|
||
|
||
||T1||/||T2|| : 9.5985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.703296 |
|
||
| 3 2 | 1 1 | 3 | | 0.703296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009789 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004431 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.004927 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004856 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004431 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006465 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.004927 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005473 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004856 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005473 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006614 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007997 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.007997 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005986 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006968 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012769 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006500 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.017298 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.005875 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.007997 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.006614 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.005986 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.007997 |
|
||
| 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.005401 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005026 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.006235 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004576 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.006235 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.005871 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004576 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004576 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004576 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008483 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011163 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.018182 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.006968 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.012769 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.017298 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.006500 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.005875 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.008483 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.011163 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.018182 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.012392 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006533 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.016768 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004858 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005313 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006533 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.008155 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.009997 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004605 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014640 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006533 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005635 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.010778 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.006993 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.013521 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005104 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005722 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005635 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.005104 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006533 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.008155 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.009997 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016768 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.010778 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004605 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.006993 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.013521 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.005722 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004858 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014640 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005313 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005313 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005313 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.013149 |
|
||
| 7 6 1 1 | 2 1 2 2 | 5 4 | (-) 359 | -0.004451 |
|
||
| 7 6 1 1 | 1 2 2 2 | 4 5 | (-) 373 | -0.004451 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007805 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007070 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005405 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.017692 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.006617 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007805 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.007070 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004648 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004420 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005405 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017692 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.006617 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004648 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004420 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006739 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006739 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007589 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010268 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006612 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.006909 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.018858 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.012047 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008051 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004232 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005102 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009791 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.010324 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004625 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004232 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008051 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.010324 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005102 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007589 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006909 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.010268 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006612 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009791 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.018858 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.012047 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.004145
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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 0.7042240327 19.1629107234
|
||
2 0.8493015847 23.1106717327
|
||
3 0.8927710069 24.2935348808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.921251635786206
|
||
@@ 5 2 -107.776174083727611
|
||
@@ 5 3 -107.732704661554635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8372 %
|
||
|
||
Double Excitation Contribution : 3.1628 %
|
||
|
||
||T1||/||T2|| : 5.5334
|
||
|
||
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 | 13 | | 0.688554 |
|
||
| 7 3 | 1 1 | 16 | | -0.688554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.068166 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.068166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
Printed all double excitations greater than 0.035568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1478 %
|
||
|
||
Double Excitation Contribution : 3.8522 %
|
||
|
||
||T1||/||T2|| : 4.9959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | -0.212321 |
|
||
| 5 1 | 1 2 | 7 | | 0.627889 |
|
||
| 6 2 | 1 1 | 13 | | -0.505364 |
|
||
| 7 3 | 1 1 | 16 | | -0.505364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.043040 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050543 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.056251 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.056251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196110
|
||
|
||
Printed all double excitations greater than 0.039254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7030 %
|
||
|
||
Double Excitation Contribution : 4.2970 %
|
||
|
||
||T1||/||T2|| : 4.7193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.284582 |
|
||
| 5 1 | 1 2 | 7 | | 0.685371 |
|
||
| 6 2 | 1 1 | 13 | | 0.424840 |
|
||
| 7 3 | 1 1 | 16 | | 0.424840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.052794 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.057707 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.064829 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.064829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.195656
|
||
|
||
Printed all double excitations greater than 0.041458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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 0.6141853204 16.7128327284
|
||
2 0.6586845687 17.9237188715
|
||
3 0.8102701496 22.0485723550
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.011290348113988
|
||
@@ 5 2 -107.966791099796012
|
||
@@ 5 3 -107.815205518861220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 0.3833 %
|
||
|
||
||T1||/||T2|| : 13.9723
|
||
|
||
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 | 13 | | 0.685907 |
|
||
| 7 3 | 1 1 | 16 | | 0.685907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003058 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003191 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003058 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004158 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004158 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003191 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004223 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005305 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004756 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004469 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003376 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004399 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004895 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007899 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005154 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008711 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003072 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003415 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012407 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009607 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003528 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003046 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007478 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005000 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004223 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004469 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005154 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008711 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003072 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003415 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006080 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009607 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008665 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012407 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005305 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004756 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003376 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004399 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004895 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007899 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007646 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004563 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003046 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003528 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003128 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003246 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003246 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005053 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004058 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005053 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007478 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005000 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004058 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004732 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004372 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003880 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004330 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003431 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007701 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007701 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010972 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002895 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010972 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006119 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004925 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003431 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.002926 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003113 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004049 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004044 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003137 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002996 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003547 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003080 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003672 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003846 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006550 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009630 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003219 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004330 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005753 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008334 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003386 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004741 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009630 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003219 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003399 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007497 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005281 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004732 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004372 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003880 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004330 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010972 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003431 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003431 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007701 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010972 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002895 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006119 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004925 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002926 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003113 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004049 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007701 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004044 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003137 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002996 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003547 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003672 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009630 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003219 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005753 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.008334 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003386 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004741 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004330 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003846 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006550 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009630 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003219 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003080 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007497 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003399 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005281 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004469 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004469 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006080 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004563 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008665 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003128 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199490
|
||
|
||
|
||
Printed all double excitations greater than 0.002856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1015 % / 0.4386 %
|
||
|
||
||T1||/||T2|| : 13.5707
|
||
|
||
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 | 13 | | -0.692101 |
|
||
| 7 3 | 1 1 | 16 | | 0.692101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003254 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003218 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003254 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003366 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003366 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003218 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004401 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011122 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.007745 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005285 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004579 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003766 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004022 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004809 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007740 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005451 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009761 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.002965 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002997 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003615 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012623 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.007281 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003464 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010097 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005566 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006473 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005432 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004401 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004579 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005451 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009761 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002997 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003615 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007536 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007281 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003167 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011122 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012623 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003815 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.007745 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005285 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003766 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004022 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004809 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007740 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003864 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010097 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003453 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005566 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002965 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003464 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003815 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003113 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003113 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004795 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003732 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004795 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006473 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005432 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003732 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004883 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004462 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003984 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004278 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003399 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007799 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003063 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011209 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002967 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006499 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006160 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005184 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003172 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003433 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004170 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004387 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003132 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003047 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003468 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003556 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005422 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003882 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006723 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003421 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009401 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003114 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004201 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003981 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005887 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009470 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003860 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005169 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003074 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003248 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003915 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005188 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004883 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004462 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003984 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004278 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006499 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003399 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007799 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003063 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011209 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002967 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006160 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005184 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003172 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003433 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004170 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004387 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003132 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004201 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003047 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003468 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003556 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005422 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009401 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003074 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003114 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003915 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005887 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009470 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003860 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005169 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003981 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003882 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006723 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003421 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003248 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005188 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004550 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006680 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003124 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004951 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003304 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006508 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003154 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004550 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006680 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003124 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004951 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007536 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003453 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003167 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003304 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006508 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003864 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199459
|
||
|
||
|
||
Printed all double excitations greater than 0.002940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1630 % / 0.7609 %
|
||
|
||
||T1||/||T2|| : 10.3557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.366864 |
|
||
| 5 1 | 1 2 | 7 | | 0.895268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.020015 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.026861 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.026861 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.021404 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.021404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019224
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.5587126329 15.2033441170
|
||
2 0.9718824433 26.4462665714
|
||
3 1.0624484894 28.9106940476
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.066763035566851
|
||
@@ 6 2 -107.653593225179776
|
||
@@ 6 3 -107.563027179102932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3640 %
|
||
|
||
Double Excitation Contribution : 4.6360 %
|
||
|
||
||T1||/||T2|| : 4.5354
|
||
|
||
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 | 4 | | 0.965939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.122062 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045582 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.078479 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.046947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195309
|
||
|
||
Printed all double excitations greater than 0.043063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2034 %
|
||
|
||
Double Excitation Contribution : 4.7966 %
|
||
|
||
||T1||/||T2|| : 4.4551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.971551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081224 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077555 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.064791 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058339 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.048530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195145
|
||
|
||
Printed all double excitations greater than 0.043802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1873 %
|
||
|
||
Double Excitation Contribution : 4.8127 %
|
||
|
||
||T1||/||T2|| : 4.4473
|
||
|
||
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 | 7 | | 0.971712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.055182 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.066680 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053997 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.046760 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053426 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.084301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195128
|
||
|
||
Printed all double excitations greater than 0.043876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.4962488936 13.5036193089
|
||
2 0.9547346825 25.9796522641
|
||
3 1.0482035658 28.5230699594
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.129226774824602
|
||
@@ 6 2 -107.670740985974291
|
||
@@ 6 3 -107.577272102669752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1917 % / 0.7785 %
|
||
|
||
||T1||/||T2|| : 10.1029
|
||
|
||
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 | 4 | | 0.980722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023533 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042612 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.020748 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022409 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199027
|
||
|
||
|
||
Printed all double excitations greater than 0.019700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1709 % / 1.0686 %
|
||
|
||
||T1||/||T2|| : 8.9264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.977254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039548 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.039819 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.026719 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.027880 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.023179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2273 % / 1.1536 %
|
||
|
||
||T1||/||T2|| : 8.4509
|
||
|
||
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 | 7 | | 0.981533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024951 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.034962 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.029016 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.023759 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031079 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.029356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.023502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.5587126329 15.2033441170
|
||
2 0.9718824433 26.4462665714
|
||
3 1.0624484894 28.9106940476
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.066763035566851
|
||
@@ 7 2 -107.653593225179776
|
||
@@ 7 3 -107.563027179102932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3640 %
|
||
|
||
Double Excitation Contribution : 4.6360 %
|
||
|
||
||T1||/||T2|| : 4.5354
|
||
|
||
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 | 4 | | 0.965939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.078479 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045582 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.122062 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.046947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195309
|
||
|
||
Printed all double excitations greater than 0.043063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2034 %
|
||
|
||
Double Excitation Contribution : 4.7966 %
|
||
|
||
||T1||/||T2|| : 4.4551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.971551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077555 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081224 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.064791 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058339 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.048530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195145
|
||
|
||
Printed all double excitations greater than 0.043802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1873 %
|
||
|
||
Double Excitation Contribution : 4.8127 %
|
||
|
||
||T1||/||T2|| : 4.4473
|
||
|
||
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 | 8 | | 0.971712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.055182 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.066680 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053426 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.046760 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053997 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.084301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195128
|
||
|
||
Printed all double excitations greater than 0.043876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.4962488936 13.5036193089
|
||
2 0.9547346825 25.9796522641
|
||
3 1.0482035658 28.5230699594
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.129226774824602
|
||
@@ 7 2 -107.670740985974305
|
||
@@ 7 3 -107.577272102669752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1917 % / 0.7785 %
|
||
|
||
||T1||/||T2|| : 10.1029
|
||
|
||
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 | 4 | | 0.980722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023407 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042612 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.020748 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023533 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199027
|
||
|
||
|
||
Printed all double excitations greater than 0.019700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1709 % / 1.0686 %
|
||
|
||
||T1||/||T2|| : 8.9264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.977254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.039819 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039548 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.023179 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.026719 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.027880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2273 % / 1.1536 %
|
||
|
||
||T1||/||T2|| : 8.4509
|
||
|
||
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 | 8 | | 0.981533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024951 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.034962 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031079 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.023759 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.029016 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.029356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.023502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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 0.6969762134 18.9656875270
|
||
2 0.7042240324 19.1629107154
|
||
3 1.2913777365 35.1401757479
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.928499455110838
|
||
@@ 8 2 -107.921251636079674
|
||
@@ 8 3 -107.334097931980338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0040 %
|
||
|
||
Double Excitation Contribution : 1.9960 %
|
||
|
||
||T1||/||T2|| : 7.0071
|
||
|
||
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 | 6 | | 0.690767 |
|
||
| 7 2 | 1 1 | 3 | | -0.690766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006414 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006414 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006258 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006159 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006258 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006159 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012923 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009925 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.006160 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010857 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017358 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013063 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010497 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008631 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007676 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010360 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010360 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010497 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008631 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012923 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009925 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006061 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017358 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.006160 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006061 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010857 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013063 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007676 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007083 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009210 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007083 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009210 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009694 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009066 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008025 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008226 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021804 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006116 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006116 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015477 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006318 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021804 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011995 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010556 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008233 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015477 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008340 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.007280 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006247 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010772 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005690 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008341 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008341 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010772 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019368 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006325 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019368 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006325 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005690 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011066 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009694 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009066 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008025 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008226 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006116 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015477 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015477 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006318 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021804 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021804 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011995 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010556 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006116 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008233 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008340 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.007280 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006247 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010772 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005690 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010772 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008341 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008341 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019368 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006325 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005690 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019368 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006325 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011066 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.020278 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.016285 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.016859 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009925 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007341 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010522 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013063 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008032 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015194 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012998 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010417 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005699 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012923 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.023380 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015927 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.016109 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014037 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009426 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005699 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012923 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.020278 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009925 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007341 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013063 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.016109 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009426 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.023380 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015927 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.016285 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010522 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008032 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015194 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010417 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.016859 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014037 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
Printed all double excitations greater than 0.005651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8372 %
|
||
|
||
Double Excitation Contribution : 3.1628 %
|
||
|
||
||T1||/||T2|| : 5.5334
|
||
|
||
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 | 6 | | 0.688554 |
|
||
| 7 2 | 1 1 | 3 | | 0.688554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.068166 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.068166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
Printed all double excitations greater than 0.035568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0704 %
|
||
|
||
Double Excitation Contribution : 99.9296 %
|
||
|
||
||T1||/||T2|| : 0.0265
|
||
|
||
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 | 7 | | 0.018212 |
|
||
| 7 2 | 2 1 | 4 | | -0.018212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.667417 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.667417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.005305
|
||
|
||
Printed all double excitations greater than 0.199930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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 0.6586824588 17.9236614585
|
||
2 0.6897784035 18.7698251570
|
||
3 1.1150814987 30.3429110877
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.966793209682905
|
||
@@ 8 2 -107.935697264987411
|
||
@@ 8 3 -107.510394169730361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1015 % / 0.4385 %
|
||
|
||
||T1||/||T2|| : 13.5707
|
||
|
||
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 | 6 | | 0.692100 |
|
||
| 7 2 | 1 1 | 3 | | 0.692100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003370 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003370 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003253 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003218 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003253 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003218 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004581 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005051 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003367 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006652 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004015 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004876 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005013 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003455 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005013 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004015 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004581 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003115 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007536 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003367 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003168 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006652 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003115 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005051 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003864 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004876 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003733 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004795 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003733 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004795 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004883 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004463 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003982 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004278 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011208 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003399 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003063 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006500 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002967 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006163 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005182 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003172 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003434 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004169 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007802 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004384 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003131 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003047 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003468 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003557 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003075 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003917 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004201 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005422 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003882 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006723 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003305 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003980 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005894 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009467 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003857 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005168 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009402 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003115 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003247 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005188 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003423 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004883 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004463 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003982 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004278 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007802 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003063 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006500 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002967 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011208 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006163 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005182 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003399 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003172 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003434 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004169 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004384 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003131 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003047 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003468 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003557 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005422 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003423 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004201 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005895 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009467 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003857 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005168 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003980 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003882 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006723 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009402 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003115 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003075 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003917 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003305 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003247 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005188 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005457 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009755 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.007738 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008376 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004401 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003124 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004953 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.002997 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003617 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005285 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006507 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003764 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004024 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004806 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007741 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006476 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005432 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004551 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006680 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.012008 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005973 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007895 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004686 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004566 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004401 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004551 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006680 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005457 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009755 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003124 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004953 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.002997 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003617 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006507 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007536 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007895 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003168 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004566 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.012008 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005973 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.007738 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005285 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003764 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004024 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004806 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007741 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005432 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003864 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008376 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003455 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004686 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199459
|
||
|
||
|
||
Printed all double excitations greater than 0.002940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1284 % / 0.8104 %
|
||
|
||
||T1||/||T2|| : 10.2725
|
||
|
||
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 | 6 | | -0.694081 |
|
||
| 7 2 | 1 1 | 3 | | 0.694081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.035041 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.035041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4833 % / 97.6345 %
|
||
|
||
||T1||/||T2|| : 0.1385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.102823 |
|
||
| 8 1 | 1 2 | 2 | | -0.090229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.678297 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.678298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.027439
|
||
|
||
|
||
Printed all double excitations greater than 0.198109
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.6254756684739675
|
||
Iter. 1: Coupled cluster CC3 energy : -108.6309521307173895
|
||
Iter. 2: Coupled cluster CC3 energy : -108.6310799411115369
|
||
Iter. 3: Coupled cluster CC3 energy : -108.6311827521443121
|
||
Iter. 4: Coupled cluster CC3 energy : -108.6311830203788276
|
||
Iter. 5: Coupled cluster CC3 energy : -108.6311833308362083
|
||
Iter. 6: Coupled cluster CC3 energy : -108.6311833702009011
|
||
Iter. 7: Coupled cluster CC3 energy : -108.6311833878090169
|
||
Iter. 8: Coupled cluster CC3 energy : -108.6311833959804147
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.631183395980
|
||
Final 2-norm of the CC vector function: 2.24747860D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
|
||
Total RSTAR energy: -108.6254756685
|
||
|
||
Total CC3 energy: -108.6311833960
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.093606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9163381411 24.9348292226
|
||
2 0.9778935760 26.6098378132
|
||
3 1.0718713756 29.1671038256
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.714845254921613
|
||
@@ 1 2 -107.653289819971647
|
||
@@ 1 3 -107.559312020361475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3459 %
|
||
|
||
Double Excitation Contribution : 5.6541 %
|
||
|
||
||T1||/||T2|| : 4.0849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.348528 |
|
||
| 5 5 | 1 1 | 15 | | 0.869191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054752 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053924 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056274 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.075023 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.075023 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.194264
|
||
|
||
Printed all double excitations greater than 0.047557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0228 %
|
||
|
||
Double Excitation Contribution : 6.9772 %
|
||
|
||
||T1||/||T2|| : 3.6514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.877116 |
|
||
| 5 5 | 1 1 | 15 | | -0.367551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.064831 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.072228 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.072228 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.097505 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.097505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.192897
|
||
|
||
Printed all double excitations greater than 0.052829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2945 %
|
||
|
||
Double Excitation Contribution : 88.7055 %
|
||
|
||
||T1||/||T2|| : 0.3568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.075739 |
|
||
| 1 1 | 2 2 | 7 | | -0.267096 |
|
||
| 2 2 | 1 1 | 11 | | 0.084707 |
|
||
| 3 3 | 1 1 | 13 | | 0.084707 |
|
||
| 5 5 | 1 1 | 15 | | 0.138181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.367801 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.367801 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.507231 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.507231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.067215
|
||
|
||
Printed all double excitations greater than 0.188367
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.071871
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916341 24.934911
|
||
2 0.977897 26.609918
|
||
3 1.072287 29.178425
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.072287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916341 24.934917
|
||
2 0.977897 26.609929
|
||
3 1.072281 29.178239
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.558902807629366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3531 %
|
||
|
||
Double Excitation Contribution : 5.6469 %
|
||
|
||
||T1||/||T2|| : 4.0876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.348571 |
|
||
| 5 5 | 1 1 | 15 | | 0.869212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054737 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053901 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056235 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.074955 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.074955 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.194271
|
||
|
||
Printed all double excitations greater than 0.047527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0354 %
|
||
|
||
Double Excitation Contribution : 6.9646 %
|
||
|
||
||T1||/||T2|| : 3.6549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.877162 |
|
||
| 5 5 | 1 1 | 15 | | -0.367628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.064787 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.072141 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.072141 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.097431 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.097431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.192910
|
||
|
||
Printed all double excitations greater than 0.052781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.6659 %
|
||
|
||
Double Excitation Contribution : 88.3341 %
|
||
|
||
||T1||/||T2|| : 0.3634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.075637 |
|
||
| 1 1 | 2 2 | 7 | | -0.273418 |
|
||
| 2 2 | 1 1 | 11 | | 0.086242 |
|
||
| 3 3 | 1 1 | 13 | | 0.086242 |
|
||
| 5 5 | 1 1 | 15 | | 0.137377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.367083 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.367083 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.505861 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.505861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.068311
|
||
|
||
Printed all double excitations greater than 0.187972
|
||
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= 0.977897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916347 24.935072
|
||
2 0.977898 26.609962
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.653285257819803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3862 %
|
||
|
||
Double Excitation Contribution : 5.6138 %
|
||
|
||
||T1||/||T2|| : 4.1004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.348680 |
|
||
| 5 5 | 1 1 | 15 | | 0.869391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054673 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053817 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056067 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.074599 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.074599 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194305
|
||
|
||
Printed all double excitations greater than 0.047387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0923 %
|
||
|
||
Double Excitation Contribution : 6.9077 %
|
||
|
||
||T1||/||T2|| : 3.6710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.877387 |
|
||
| 5 5 | 1 1 | 15 | | -0.367853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.064612 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.071686 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.071686 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.097066 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.097066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.192969
|
||
|
||
Printed all double excitations greater than 0.052565
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.916347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916351 24.935182
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.714832272976352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4043 %
|
||
|
||
Double Excitation Contribution : 5.5957 %
|
||
|
||
||T1||/||T2|| : 4.1074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.348649 |
|
||
| 5 5 | 1 1 | 15 | | 0.869526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054622 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053766 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.055965 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.074384 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.074384 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.194324
|
||
|
||
Printed all double excitations greater than 0.047310
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8251994249 22.4548186021
|
||
2 0.9584984633 26.0820699492
|
||
3 1.0127950749 27.5595559079
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.805983971031978
|
||
@@ 1 2 -107.672684932692206
|
||
@@ 1 3 -107.618388321121529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.6793 %
|
||
|
||
||T1||/||T2|| : 10.9751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.500063 |
|
||
| 1 1 | 2 2 | 7 | | -0.238633 |
|
||
| 5 5 | 1 1 | 15 | | 0.819252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024055 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024055 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022552 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.3699 %
|
||
|
||
||T1||/||T2|| : 7.4733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.825346 |
|
||
| 1 1 | 2 2 | 7 | | 0.350040 |
|
||
| 5 5 | 1 1 | 15 | | -0.375243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031096 |
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.026666 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.026666 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031200 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031200 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.044296 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.044296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198233
|
||
|
||
|
||
Printed all double excitations greater than 0.026525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5345 % / 1.4121 %
|
||
|
||
||T1||/||T2|| : 7.0973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.224146 |
|
||
| 1 1 | 2 2 | 7 | | 0.704498 |
|
||
| 2 2 | 1 1 | 11 | | 0.376694 |
|
||
| 3 3 | 1 1 | 13 | | 0.376694 |
|
||
| 5 5 | 1 1 | 15 | | 0.377744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035258 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035258 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.038257 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.038257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027904
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825199 22.454807
|
||
2 0.958497 26.082017
|
||
3 1.012793 27.559500
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.618390374947396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.6793 %
|
||
|
||
||T1||/||T2|| : 10.9751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.500061 |
|
||
| 1 1 | 2 2 | 7 | | -0.238632 |
|
||
| 5 5 | 1 1 | 15 | | 0.819254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024055 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024055 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022552 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.3699 %
|
||
|
||
||T1||/||T2|| : 7.4733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.825352 |
|
||
| 1 1 | 2 2 | 7 | | 0.350026 |
|
||
| 5 5 | 1 1 | 15 | | -0.375248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031097 |
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.026666 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.026666 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031201 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031201 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.044297 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.044297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198233
|
||
|
||
|
||
Printed all double excitations greater than 0.026526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5345 % / 1.4121 %
|
||
|
||
||T1||/||T2|| : 7.0974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.224130 |
|
||
| 1 1 | 2 2 | 7 | | 0.704507 |
|
||
| 2 2 | 1 1 | 11 | | 0.376697 |
|
||
| 3 3 | 1 1 | 13 | | 0.376697 |
|
||
| 5 5 | 1 1 | 15 | | 0.377730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035257 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035257 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.038257 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.038257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027904
|
||
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= 0.958497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825203 22.454903
|
||
2 0.958485 26.081693
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.672698794946356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1438 % / 0.6782 %
|
||
|
||
||T1||/||T2|| : 10.9842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.500042 |
|
||
| 1 1 | 2 2 | 7 | | -0.238590 |
|
||
| 5 5 | 1 1 | 15 | | 0.819288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024014 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024014 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022532 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3877 % / 1.3658 %
|
||
|
||
||T1||/||T2|| : 7.4854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.825414 |
|
||
| 1 1 | 2 2 | 7 | | 0.349953 |
|
||
| 5 5 | 1 1 | 15 | | -0.375277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031043 |
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.026604 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.026604 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031110 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031110 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.044211 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.044211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198239
|
||
|
||
|
||
Printed all double excitations greater than 0.026484
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.825203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825219 22.455347
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.805964556797392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1431 % / 0.6750 %
|
||
|
||
||T1||/||T2|| : 11.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.499985 |
|
||
| 1 1 | 2 2 | 7 | | -0.238529 |
|
||
| 5 5 | 1 1 | 15 | | 0.819369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023906 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023906 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022444 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018089
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.133524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6282916146 17.0966845221
|
||
2 0.9453946413 25.7254968135
|
||
3 1.1297891008 30.7431252968
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.002891781333517
|
||
@@ 2 2 -107.685788754714963
|
||
@@ 2 3 -107.501394295228337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8780 %
|
||
|
||
Double Excitation Contribution : 7.1220 %
|
||
|
||
||T1||/||T2|| : 3.6112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.954183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.162315 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.105325 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.059764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.192746
|
||
|
||
Printed all double excitations greater than 0.053374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5646 %
|
||
|
||
Double Excitation Contribution : 5.4354 %
|
||
|
||
||T1||/||T2|| : 4.1711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.967531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.072830 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.082211 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194489
|
||
|
||
Printed all double excitations greater than 0.046628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4038 %
|
||
|
||
Double Excitation Contribution : 4.5962 %
|
||
|
||
||T1||/||T2|| : 4.5560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.971319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.050516 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.062730 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.066964 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.067260 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.043649 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.047629 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.061043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042877
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.129789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628292 17.096699
|
||
2 0.945393 25.725457
|
||
3 1.129793 30.743239
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.501390111904229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8780 %
|
||
|
||
Double Excitation Contribution : 7.1220 %
|
||
|
||
||T1||/||T2|| : 3.6112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.954183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.162315 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.105325 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.059764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.192746
|
||
|
||
Printed all double excitations greater than 0.053374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5646 %
|
||
|
||
Double Excitation Contribution : 5.4354 %
|
||
|
||
||T1||/||T2|| : 4.1711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.967531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.072830 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.082211 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194489
|
||
|
||
Printed all double excitations greater than 0.046628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4039 %
|
||
|
||
Double Excitation Contribution : 4.5961 %
|
||
|
||
||T1||/||T2|| : 4.5560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.971319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.050516 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.062730 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.066964 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.067260 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.043649 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.047629 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.061043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042877
|
||
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= 0.945393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628364 17.098644
|
||
2 0.945395 25.725500
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.685788649066083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9535 %
|
||
|
||
Double Excitation Contribution : 7.0465 %
|
||
|
||
||T1||/||T2|| : 3.6320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.954597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.161133 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.104441 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.059329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.192825
|
||
|
||
Printed all double excitations greater than 0.053091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6188 %
|
||
|
||
Double Excitation Contribution : 5.3812 %
|
||
|
||
||T1||/||T2|| : 4.1932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.967819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.072512 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051380 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051127 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.081689 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.086709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194544
|
||
|
||
Printed all double excitations greater than 0.046395
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628485 17.101943
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628485 17.101943
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.002698543886609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0614 %
|
||
|
||
Double Excitation Contribution : 6.9386 %
|
||
|
||
||T1||/||T2|| : 3.6623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.955187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.159434 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052794 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.103191 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.058688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.192937
|
||
|
||
Printed all double excitations greater than 0.052682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.107731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5266710688 14.3314488052
|
||
2 0.9181854057 24.9850958515
|
||
3 1.1046233145 30.0583294188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.104512327188658
|
||
@@ 2 2 -107.712997990242556
|
||
@@ 2 3 -107.526560081457305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2020 % / 1.0147 %
|
||
|
||
||T1||/||T2|| : 9.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.980009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028618 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.028383 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.052186 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023217 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2643 % / 1.1535 %
|
||
|
||
||T1||/||T2|| : 8.3387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.981922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023894 |
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024994 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.042224 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1739 % / 0.9179 %
|
||
|
||
||T1||/||T2|| : 9.5179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.976044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.025933 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.032881 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.021759 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.024893 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020898
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.104623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526668 14.331378
|
||
2 0.918182 24.984991
|
||
3 1.104624 30.058354
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.526559160257463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2020 % / 1.0147 %
|
||
|
||
||T1||/||T2|| : 9.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.980009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028618 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.028383 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.052186 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023217 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2643 % / 1.1535 %
|
||
|
||
||T1||/||T2|| : 8.3387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.981922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023894 |
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024994 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.042224 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1739 % / 0.9179 %
|
||
|
||
||T1||/||T2|| : 9.5179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.976044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.025933 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.032881 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.021759 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.024893 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020898
|
||
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= 0.918182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526702 14.332288
|
||
2 0.918178 24.984886
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.713005702381238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 1.0063 %
|
||
|
||
||T1||/||T2|| : 9.0482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.980076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028436 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.028179 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.051826 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023161 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027010 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2618 % / 1.1438 %
|
||
|
||
||T1||/||T2|| : 8.3752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.982007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023753 |
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024882 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023810 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.041973 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.041979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023712
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526780 14.334407
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.104403623675893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 0.9914 %
|
||
|
||
||T1||/||T2|| : 9.1158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.980197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028123 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.027824 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.051161 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023047 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026816 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021809
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.133524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6282916146 17.0966845221
|
||
2 0.9453946413 25.7254968135
|
||
3 1.1297891008 30.7431252968
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.002891781333517
|
||
@@ 3 2 -107.685788754714949
|
||
@@ 3 3 -107.501394295228337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8780 %
|
||
|
||
Double Excitation Contribution : 7.1220 %
|
||
|
||
||T1||/||T2|| : 3.6112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.954183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.105325 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.162315 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.059764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.192746
|
||
|
||
Printed all double excitations greater than 0.053374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5646 %
|
||
|
||
Double Excitation Contribution : 5.4354 %
|
||
|
||
||T1||/||T2|| : 4.1711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.967531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.072830 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.087310 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.082211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194489
|
||
|
||
Printed all double excitations greater than 0.046628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4038 %
|
||
|
||
Double Excitation Contribution : 4.5962 %
|
||
|
||
||T1||/||T2|| : 4.5560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.971319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.066964 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.050516 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.067260 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.062730 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.061043 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.043649 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.047629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042877
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.129789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628292 17.096699
|
||
2 0.945393 25.725457
|
||
3 1.129793 30.743239
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.501390111904229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8780 %
|
||
|
||
Double Excitation Contribution : 7.1220 %
|
||
|
||
||T1||/||T2|| : 3.6112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.954183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.105325 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.162315 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.059764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.192746
|
||
|
||
Printed all double excitations greater than 0.053374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5646 %
|
||
|
||
Double Excitation Contribution : 5.4354 %
|
||
|
||
||T1||/||T2|| : 4.1711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.967531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.072830 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.087310 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.082211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194489
|
||
|
||
Printed all double excitations greater than 0.046628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4039 %
|
||
|
||
Double Excitation Contribution : 4.5961 %
|
||
|
||
||T1||/||T2|| : 4.5560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.971319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.066964 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.050516 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.067260 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.062730 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.061043 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.043649 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.047629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042877
|
||
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= 0.945393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628364 17.098644
|
||
2 0.945395 25.725500
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.685788649066069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9535 %
|
||
|
||
Double Excitation Contribution : 7.0465 %
|
||
|
||
||T1||/||T2|| : 3.6320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.954597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.104441 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.161133 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.059329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.192825
|
||
|
||
Printed all double excitations greater than 0.053091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6188 %
|
||
|
||
Double Excitation Contribution : 5.3812 %
|
||
|
||
||T1||/||T2|| : 4.1932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.967819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.072512 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051380 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051127 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.086709 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.081689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194544
|
||
|
||
Printed all double excitations greater than 0.046395
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628485 17.101943
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.628485 17.101943
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.002698543886595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0614 %
|
||
|
||
Double Excitation Contribution : 6.9386 %
|
||
|
||
||T1||/||T2|| : 3.6623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.955187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.103191 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.159434 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052794 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.058688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.192937
|
||
|
||
Printed all double excitations greater than 0.052682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.107731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5266710688 14.3314488052
|
||
2 0.9181854057 24.9850958515
|
||
3 1.1046233145 30.0583294188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.104512327188658
|
||
@@ 3 2 -107.712997990242542
|
||
@@ 3 3 -107.526560081457305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2020 % / 1.0147 %
|
||
|
||
||T1||/||T2|| : 9.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.980009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052186 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023217 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028618 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.028383 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2643 % / 1.1535 %
|
||
|
||
||T1||/||T2|| : 8.3387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.981922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023894 |
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024994 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.042241 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1739 % / 0.9179 %
|
||
|
||
||T1||/||T2|| : 9.5179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.976044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.021759 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.025933 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.024893 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.032881 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020898
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.104623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526668 14.331378
|
||
2 0.918182 24.984991
|
||
3 1.104624 30.058354
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.526559160257477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2020 % / 1.0147 %
|
||
|
||
||T1||/||T2|| : 9.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.980009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052186 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023217 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028618 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.028383 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2643 % / 1.1535 %
|
||
|
||
||T1||/||T2|| : 8.3387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.981922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023894 |
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024994 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.042241 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1739 % / 0.9179 %
|
||
|
||
||T1||/||T2|| : 9.5179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.976044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.021759 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.025933 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.024893 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.032881 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020898
|
||
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= 0.918182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526702 14.332288
|
||
2 0.918178 24.984886
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.713005702381224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 1.0063 %
|
||
|
||
||T1||/||T2|| : 9.0482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.980076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051826 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023161 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028436 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027010 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.028179 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2618 % / 1.1438 %
|
||
|
||
||T1||/||T2|| : 8.3752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.982007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023753 |
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024882 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023810 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.041979 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.041973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023712
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526780 14.334407
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.104403623675879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 0.9914 %
|
||
|
||
||T1||/||T2|| : 9.1158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.980197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051161 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023047 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028123 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026816 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.027824 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021809
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.113732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0383569692 28.2551304349
|
||
2 1.0957282373 29.8162820558
|
||
3 1.0986872077 29.8967997361
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.592826426819656
|
||
@@ 4 2 -107.535455158648077
|
||
@@ 4 3 -107.532496188252310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3819 %
|
||
|
||
Double Excitation Contribution : 99.6181 %
|
||
|
||
||T1||/||T2|| : 0.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.051889 |
|
||
| 8 5 | 1 1 | 7 | | 0.032836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.577750 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.777441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.012359
|
||
|
||
Printed all double excitations greater than 0.199618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0031 %
|
||
|
||
Double Excitation Contribution : 3.9969 %
|
||
|
||
||T1||/||T2|| : 4.9010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.692813 |
|
||
| 3 2 | 1 1 | 3 | | 0.692813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.019225 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008972 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.010047 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009099 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008972 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.010047 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010230 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009099 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010230 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020166 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015924 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.014641 |
|
||
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008927 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.023397 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.012346 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036703 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012828 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015924 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.014641 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.020166 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008927 |
|
||
| 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.010577 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.012480 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.013334 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.012480 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.012091 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008356 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013334 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008356 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.036815 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.023397 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036703 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012346 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.012828 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.036815 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012896 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.038845 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009544 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010545 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.020726 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.037085 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.021792 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008152 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.027791 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009587 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011269 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009587 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012896 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.020726 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.038845 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.021792 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.008152 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.027791 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011269 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009544 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.037085 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010545 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.015991 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.014063 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010953 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036403 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.013756 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.015991 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014063 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012960 |
|
||
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009070 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010953 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036403 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.013756 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012960 |
|
||
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009070 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012490 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012490 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.015329 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.027887 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019659 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.012543 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038119 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024547 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.017276 |
|
||
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016867 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009037 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009351 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.020603 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008870 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008282 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.017276 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.020603 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009351 |
|
||
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016867 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.015329 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.012543 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.027887 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019659 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.009037 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038119 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024547 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008870 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
Printed all single excitations greater than 0.195962
|
||
|
||
Printed all double excitations greater than 0.007997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9339 %
|
||
|
||
Double Excitation Contribution : 4.0661 %
|
||
|
||
||T1||/||T2|| : 4.8574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.692577 |
|
||
| 3 2 | 1 1 | 3 | | 0.692577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043266 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043266 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043465 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
Printed all double excitations greater than 0.040329
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.098687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.038675 28.263774
|
||
2 1.095743 29.816685
|
||
3 1.098703 29.897219
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.532480768123932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3821 %
|
||
|
||
Double Excitation Contribution : 99.6179 %
|
||
|
||
||T1||/||T2|| : 0.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.051898 |
|
||
| 8 5 | 1 1 | 7 | | 0.032848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.577892 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.777312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.012363
|
||
|
||
Printed all double excitations greater than 0.199618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0031 %
|
||
|
||
Double Excitation Contribution : 3.9969 %
|
||
|
||
||T1||/||T2|| : 4.9010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.692813 |
|
||
| 3 2 | 1 1 | 3 | | 0.692813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.019225 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008972 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.010046 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009099 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008972 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.010046 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010230 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009099 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010230 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020166 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015924 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.014641 |
|
||
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008927 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.023398 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.012346 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036704 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012829 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015924 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.014641 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.020166 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008927 |
|
||
| 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.010577 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.012480 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.013334 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.012480 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.012091 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008356 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013334 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008356 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.036815 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.023398 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036704 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012346 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.012829 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.036815 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012896 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.038845 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009544 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010545 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.020726 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.037085 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.021792 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008152 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.027791 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009587 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011269 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009587 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012896 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.020726 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.038845 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.021792 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.008152 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.027791 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011269 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009544 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.037085 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010545 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.015992 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.014063 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010954 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036400 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.013756 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.015992 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014063 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012960 |
|
||
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009070 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010954 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036400 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.013756 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012960 |
|
||
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009070 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012490 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012490 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.015329 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.027887 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019659 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.012543 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038119 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024547 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.017277 |
|
||
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016867 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009037 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009351 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.020603 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008870 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008282 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.017277 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.020603 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009351 |
|
||
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016867 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.015329 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.012543 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.027887 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019659 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.009037 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038119 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024547 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008870 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
Printed all single excitations greater than 0.195962
|
||
|
||
Printed all double excitations greater than 0.007997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9339 %
|
||
|
||
Double Excitation Contribution : 4.0661 %
|
||
|
||
||T1||/||T2|| : 4.8574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.692577 |
|
||
| 3 2 | 1 1 | 3 | | 0.692577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043266 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043266 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043465 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
Printed all double excitations greater than 0.040329
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.095743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.038736 28.265453
|
||
2 1.095749 29.816848
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.535434359787146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3821 %
|
||
|
||
Double Excitation Contribution : 99.6179 %
|
||
|
||
||T1||/||T2|| : 0.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.051898 |
|
||
| 8 5 | 1 1 | 7 | | 0.032848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.577892 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.777312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.012364
|
||
|
||
Printed all double excitations greater than 0.199617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0052 %
|
||
|
||
Double Excitation Contribution : 3.9948 %
|
||
|
||
||T1||/||T2|| : 4.9023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.692820 |
|
||
| 3 2 | 1 1 | 3 | | 0.692820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.019223 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008969 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.010039 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009098 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008969 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.010039 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010233 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009098 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010233 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020164 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015922 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.014639 |
|
||
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008925 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.023389 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.012345 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036681 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012821 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015922 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.014639 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.020164 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008925 |
|
||
| 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.010573 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.012472 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.013331 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.012472 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.012085 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008354 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013331 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008354 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.036804 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.023389 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036681 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012345 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.012821 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.036804 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012895 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.038835 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009544 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010544 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.020719 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.037072 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.021785 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008151 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.027784 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009586 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011267 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009586 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012895 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.020719 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.038835 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.021785 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.008151 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.027784 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011267 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009544 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.037072 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010544 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.015986 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.014063 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010951 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036379 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.013749 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.015986 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014063 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012960 |
|
||
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009069 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010951 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036379 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.013749 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012960 |
|
||
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009069 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012493 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012493 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.015322 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.027880 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019660 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.012541 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038110 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024547 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.017266 |
|
||
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016864 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009035 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009350 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.020599 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008871 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008282 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.017266 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.020599 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009350 |
|
||
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016864 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.015322 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.012541 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.027880 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019660 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.009035 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038110 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024547 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008871 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
Printed all single excitations greater than 0.195964
|
||
|
||
Printed all double excitations greater than 0.007995
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.038736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.039912 28.297441
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.039912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.039888 28.296793
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.591295352003712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3839 %
|
||
|
||
Double Excitation Contribution : 99.6161 %
|
||
|
||
||T1||/||T2|| : 0.0621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.052000 |
|
||
| 8 5 | 1 1 | 7 | | 0.032941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.578636 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.776682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.012392
|
||
|
||
Printed all double excitations greater than 0.199616
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.102371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0083120980 27.4375679034
|
||
2 1.0732415193 29.2043873322
|
||
3 1.0995590935 29.9205249540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.622871297936143
|
||
@@ 4 2 -107.557941876664358
|
||
@@ 4 3 -107.531624302510522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6509 % / 99.3300 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.009762 |
|
||
| 3 2 | 1 1 | 3 | | -0.009762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.571628 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.778406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.002763
|
||
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.9004 %
|
||
|
||
||T1||/||T2|| : 9.7109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.703335 |
|
||
| 3 2 | 1 1 | 3 | | 0.703335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004455 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004689 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004455 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005214 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004689 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005214 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006855 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007840 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005353 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010578 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006217 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004631 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006386 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012005 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006517 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019164 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006599 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005353 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010578 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004631 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006855 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006217 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007840 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.007152 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008338 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.007152 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.009214 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.010633 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.019026 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006386 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012005 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019164 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006517 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006599 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009214 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.010633 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019026 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006725 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015394 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004932 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005357 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009312 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010833 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004458 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014045 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005751 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011368 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004224 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008005 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014420 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004699 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004106 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005907 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005751 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004699 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006725 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009312 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010833 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.015394 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011368 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004224 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004458 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008005 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014420 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004106 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005907 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004932 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.014045 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005357 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.008742 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007061 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.006064 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020100 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007417 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.008742 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.007061 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004648 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004966 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004449 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.006064 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020100 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007417 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004966 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004449 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004648 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006397 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006397 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007913 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011014 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006384 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.009103 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.017493 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009560 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.010356 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004157 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.005124 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005685 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008945 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.006184 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.004157 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.010356 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.006184 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005685 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007913 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.009103 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011014 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006384 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.005124 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008945 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.017493 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.004097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 1.0446 %
|
||
|
||
||T1||/||T2|| : 9.0417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.702818 |
|
||
| 3 2 | 1 1 | 3 | | 0.702818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010046 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004559 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005486 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004785 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004559 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006817 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005486 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005361 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004785 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005361 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.007215 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008123 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008123 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006574 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007401 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013372 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006710 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020351 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006666 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.008123 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.007215 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.006574 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.008123 |
|
||
| 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.005733 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005315 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.006729 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004603 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.006729 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006472 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004603 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004603 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004603 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.009806 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012524 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.020360 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.007401 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013372 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020351 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.006710 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.006666 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009806 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012524 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.020360 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.006759 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006766 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.017795 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.005015 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005452 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006766 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009059 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010726 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.015524 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006766 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005899 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011311 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007691 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014435 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005105 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005789 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005899 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.005105 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006766 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.009059 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.010726 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017795 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011311 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004493 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.007691 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.014435 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.005789 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.005015 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015524 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005452 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005452 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005452 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.009072 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007448 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005773 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.020728 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.007450 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.009072 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.007448 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.005101 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004556 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005773 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020728 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007450 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.005101 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004556 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006644 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006644 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008411 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010471 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006506 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.007646 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.020164 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.012253 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.009812 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004998 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004405 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005234 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.010470 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.011093 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004671 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004998 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.009812 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.011093 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005234 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008411 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007646 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.010471 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006506 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004405 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.010470 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.020164 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.012253 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.004397
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.099559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.008373 27.439222
|
||
2 1.073243 29.204419
|
||
3 1.099560 29.920557
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.531623123802916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6509 % / 99.3300 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.009767 |
|
||
| 3 2 | 1 1 | 3 | | -0.009767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.571628 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.778406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.002765
|
||
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.9004 %
|
||
|
||
||T1||/||T2|| : 9.7109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.703335 |
|
||
| 3 2 | 1 1 | 3 | | 0.703335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004455 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004689 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004455 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005214 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004689 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005214 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006855 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007840 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005353 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010578 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006217 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004631 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006386 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012005 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006517 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019164 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006599 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005353 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010578 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004631 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006855 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006217 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007840 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.007152 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008338 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.007152 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.009214 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.010633 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.019026 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006386 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012005 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019164 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006517 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006599 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009214 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.010633 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019026 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006725 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015394 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004932 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005357 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009312 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010833 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004458 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014045 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005751 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011368 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004224 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008005 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014420 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004699 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004106 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005907 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005751 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004699 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006725 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009312 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010833 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.015394 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011368 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004224 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004458 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008005 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014420 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004106 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005907 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004932 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.014045 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005357 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.008742 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007061 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.006064 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020100 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007417 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.008742 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.007061 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004648 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004966 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004449 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.006064 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020100 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007417 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004966 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004449 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004648 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006397 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006397 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007913 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011014 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006384 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.009103 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.017493 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009560 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.010356 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004157 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.005124 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005685 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008945 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.006184 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.004157 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.010356 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.006184 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005685 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007913 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.009103 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011014 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006384 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.005124 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008945 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.017493 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.004097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 1.0446 %
|
||
|
||
||T1||/||T2|| : 9.0417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.702818 |
|
||
| 3 2 | 1 1 | 3 | | 0.702818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010046 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004559 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005486 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004785 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004559 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006817 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005486 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005361 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004785 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005361 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.007215 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008123 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008123 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006574 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007401 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013372 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006710 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020351 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006666 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.008123 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.007215 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.006574 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.008123 |
|
||
| 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.005733 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005315 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.006729 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004603 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.006729 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006472 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004603 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004603 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004603 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.009806 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012524 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.020360 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.007401 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013372 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020351 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.006710 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.006666 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009806 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012524 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.020360 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.006760 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006766 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.017795 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.005015 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005452 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006766 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009059 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010726 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.015524 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006766 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005899 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011311 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007691 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014435 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005105 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005789 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005899 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.005105 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006766 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.009059 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.010726 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017795 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011311 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004493 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.007691 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.014435 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.005789 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.005015 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015524 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005452 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005452 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005452 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.009072 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007448 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005773 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.020728 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.007450 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.009072 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.007448 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.005101 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004556 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005773 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020728 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007450 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.005101 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004556 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006644 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006644 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008411 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010471 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006506 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.007646 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.020164 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.012253 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.009812 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004998 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004405 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005234 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.010470 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.011093 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004671 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004998 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.009812 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.011093 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005234 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008411 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007646 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.010471 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006506 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004405 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.010470 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.020164 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.012253 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.004397
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.073243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.008937 27.454583
|
||
2 1.073274 29.205262
|
||
|
||
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.557909716896944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6514 % / 99.3294 %
|
||
|
||
||T1||/||T2|| : 0.0139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.009789 |
|
||
| 3 2 | 1 1 | 3 | | -0.009789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.571958 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.778120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.002771
|
||
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 0.8994 %
|
||
|
||
||T1||/||T2|| : 9.7162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.703339 |
|
||
| 3 2 | 1 1 | 3 | | 0.703339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004451 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004687 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004451 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005216 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004687 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005216 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006852 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007839 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005352 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010576 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006211 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004630 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006382 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011996 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006514 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019148 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006597 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005352 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010576 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004630 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006852 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006211 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007839 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.007150 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008337 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.007150 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.009208 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.010627 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.019018 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006382 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011996 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019148 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006514 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006597 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009208 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.010627 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019018 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006724 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015381 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004931 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005357 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009306 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010828 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004457 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014034 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005750 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011362 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004222 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007999 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014414 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004698 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004104 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005908 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005750 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004698 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006724 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009306 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010828 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.015381 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011362 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004222 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004457 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.007999 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014414 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004104 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005908 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004931 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.014034 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005357 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.008732 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007063 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.006059 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020079 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007413 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.008732 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.007063 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004648 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004963 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004449 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.006059 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020079 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007413 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004963 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004449 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004648 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006398 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006398 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007905 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011005 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006383 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.009097 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.017487 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009560 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.010339 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004165 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.005122 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005684 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008938 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.006184 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.004165 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.010339 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.006184 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005684 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007905 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.009097 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011005 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006383 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.005122 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008938 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.017487 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.004095
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.008937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.010279 27.491097
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.010279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.010252 27.490349
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.620931610591512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6522 % / 99.3284 %
|
||
|
||
||T1||/||T2|| : 0.0139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.009844 |
|
||
| 3 2 | 1 1 | 3 | | -0.009844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.572688 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.777503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.002787
|
||
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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= 0.892771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7011260481 19.0786102735
|
||
2 0.8458059348 23.0155502599
|
||
3 0.8890835395 24.1931937889
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.930057347916375
|
||
@@ 5 2 -107.785377461144407
|
||
@@ 5 3 -107.742099856451233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3180 %
|
||
|
||
Double Excitation Contribution : 3.6820 %
|
||
|
||
||T1||/||T2|| : 5.1146
|
||
|
||
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 | 13 | | 0.686772 |
|
||
| 7 3 | 1 1 | 16 | | -0.686772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079732 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196283
|
||
|
||
Printed all double excitations greater than 0.038377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5287 %
|
||
|
||
Double Excitation Contribution : 4.4713 %
|
||
|
||
||T1||/||T2|| : 4.6222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | -0.215325 |
|
||
| 5 1 | 1 2 | 7 | | 0.578269 |
|
||
| 6 2 | 1 1 | 13 | | -0.531156 |
|
||
| 7 3 | 1 1 | 16 | | -0.531156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.042505 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050481 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.069406 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.069406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195478
|
||
|
||
Printed all double excitations greater than 0.042291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8949 %
|
||
|
||
Double Excitation Contribution : 5.1051 %
|
||
|
||
||T1||/||T2|| : 4.3114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.280456 |
|
||
| 5 1 | 1 2 | 7 | | 0.729629 |
|
||
| 6 2 | 1 1 | 13 | | 0.388998 |
|
||
| 7 3 | 1 1 | 16 | | 0.388998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.059685 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.045200 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.066182 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.075711 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.075711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.194828
|
||
|
||
Printed all double excitations greater than 0.045189
|
||
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= 0.889084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701132 19.078760
|
||
2 0.845809 23.015630
|
||
3 0.889086 24.193247
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.742097887928225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3180 %
|
||
|
||
Double Excitation Contribution : 3.6820 %
|
||
|
||
||T1||/||T2|| : 5.1146
|
||
|
||
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 | 13 | | 0.686772 |
|
||
| 7 3 | 1 1 | 16 | | -0.686772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079732 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196283
|
||
|
||
Printed all double excitations greater than 0.038377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5285 %
|
||
|
||
Double Excitation Contribution : 4.4715 %
|
||
|
||
||T1||/||T2|| : 4.6221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | -0.215312 |
|
||
| 5 1 | 1 2 | 7 | | 0.578330 |
|
||
| 6 2 | 1 1 | 13 | | -0.531123 |
|
||
| 7 3 | 1 1 | 16 | | -0.531123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.042510 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050487 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.069403 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.069403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195477
|
||
|
||
Printed all double excitations greater than 0.042292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8950 %
|
||
|
||
Double Excitation Contribution : 5.1050 %
|
||
|
||
||T1||/||T2|| : 4.3115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.280451 |
|
||
| 5 1 | 1 2 | 7 | | 0.729581 |
|
||
| 6 2 | 1 1 | 13 | | 0.389041 |
|
||
| 7 3 | 1 1 | 16 | | 0.389041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.059681 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.045196 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.066178 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.075709 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.075709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.194828
|
||
|
||
Printed all double excitations greater than 0.045188
|
||
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= 0.845809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701202 19.080666
|
||
2 0.845860 23.017021
|
||
|
||
Converged root to diff. -0.000051 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.785323425968741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3266 %
|
||
|
||
Double Excitation Contribution : 3.6734 %
|
||
|
||
||T1||/||T2|| : 5.1208
|
||
|
||
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 | 13 | | 0.686802 |
|
||
| 7 3 | 1 1 | 16 | | -0.686802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079539 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196292
|
||
|
||
Printed all double excitations greater than 0.038332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5399 %
|
||
|
||
Double Excitation Contribution : 4.4601 %
|
||
|
||
||T1||/||T2|| : 4.6283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | -0.215355 |
|
||
| 5 1 | 1 2 | 7 | | 0.578499 |
|
||
| 6 2 | 1 1 | 13 | | -0.531077 |
|
||
| 7 3 | 1 1 | 16 | | -0.531077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.042468 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050426 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.069204 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.069204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195489
|
||
|
||
Printed all double excitations greater than 0.042238
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701422 19.086653
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701421 19.086645
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.929762081231289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3521 %
|
||
|
||
Double Excitation Contribution : 3.6479 %
|
||
|
||
||T1||/||T2|| : 5.1393
|
||
|
||
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 | 13 | | 0.686892 |
|
||
| 7 3 | 1 1 | 16 | | -0.686892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078954 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196318
|
||
|
||
Printed all double excitations greater than 0.038199
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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= 0.810270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6139577901 16.7066413138
|
||
2 0.6578153099 17.9000651367
|
||
3 0.8098024203 22.0358447923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.017225605928047
|
||
@@ 5 2 -107.973368086085486
|
||
@@ 5 3 -107.821380975702141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1366 % / 0.4167 %
|
||
|
||
||T1||/||T2|| : 13.4055
|
||
|
||
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 | 13 | | 0.686266 |
|
||
| 7 3 | 1 1 | 16 | | 0.686266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003081 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003202 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003081 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004170 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004170 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003202 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004569 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005924 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004858 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004579 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003507 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004509 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005040 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008167 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006043 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009840 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003079 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013479 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010605 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003513 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003067 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007708 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005055 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004569 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004579 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006043 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009840 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003079 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007187 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010605 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008602 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013479 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005924 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004858 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003507 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004509 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005040 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008167 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007870 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004586 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003067 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003513 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003280 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003280 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005038 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004075 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005038 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007708 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005055 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004075 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004908 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004483 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004203 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004368 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003483 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007900 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007900 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003021 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011273 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011273 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006583 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005133 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003483 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003076 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003162 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004069 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004350 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003310 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003078 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003522 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003124 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003681 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003978 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006780 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009822 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003279 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004393 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006437 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009097 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003585 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004987 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009822 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003279 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003427 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007559 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004908 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004483 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004203 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004368 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011273 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003483 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003483 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007900 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003021 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011273 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006583 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005133 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003076 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003162 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004069 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007900 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004350 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003310 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003078 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003522 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003681 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009822 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003279 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006437 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009097 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003585 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004987 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004393 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003978 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006780 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009822 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003279 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003124 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007559 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003427 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004579 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004579 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007187 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004586 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008602 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.002976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.4734 %
|
||
|
||
||T1||/||T2|| : 13.0310
|
||
|
||
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 | 13 | | -0.692067 |
|
||
| 7 3 | 1 1 | 16 | | 0.692067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003260 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003200 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003260 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003405 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003405 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003200 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004730 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011034 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.008511 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005417 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004678 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003913 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004141 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004972 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007964 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006385 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.010952 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003142 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003627 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013722 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008592 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003437 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010307 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005564 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006721 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005479 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004730 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004678 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006385 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.010952 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003627 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008458 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008592 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003421 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011034 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013722 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003778 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.008511 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005417 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003913 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004141 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004972 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007964 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004088 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010307 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003474 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005564 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003142 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003437 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003778 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003197 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003197 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004770 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003724 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004770 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006721 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005479 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003724 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005050 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004570 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004293 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004304 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003085 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003435 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007970 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003330 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011505 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006683 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006488 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005364 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003320 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003474 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004189 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004641 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003390 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003134 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003442 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003565 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005473 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003971 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006945 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003452 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009594 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003169 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004283 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004029 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006575 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010228 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004071 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005380 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003245 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003906 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005245 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005050 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004570 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004293 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004304 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006683 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003085 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003435 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007970 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003330 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011505 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006488 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005364 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003320 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003474 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004189 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003390 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004283 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003134 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003442 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003565 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005473 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009594 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003169 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003906 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006575 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010228 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004071 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005380 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004029 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003971 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006945 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003452 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003245 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005245 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004623 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006901 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003137 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005138 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003362 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006657 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003242 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004623 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006901 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003137 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005138 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008458 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003474 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003421 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003362 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006657 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004088 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.003061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1906 % / 0.9063 %
|
||
|
||
||T1||/||T2|| : 9.4959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.368030 |
|
||
| 5 1 | 1 2 | 7 | | 0.893785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.021757 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030021 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030021 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.023553 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.023553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020946
|
||
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= 0.809802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613958 16.706643
|
||
2 0.657815 17.900069
|
||
3 0.809802 22.035835
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.821381339275021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1366 % / 0.4167 %
|
||
|
||
||T1||/||T2|| : 13.4055
|
||
|
||
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 | 13 | | 0.686266 |
|
||
| 7 3 | 1 1 | 16 | | 0.686266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003081 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003202 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003081 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004170 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004170 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003202 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004569 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005924 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004858 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004579 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003507 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004509 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005040 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008167 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006043 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009840 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003079 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013479 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010605 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003513 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003067 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007708 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005055 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004569 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004579 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006043 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009840 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003079 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007187 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010605 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008602 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013479 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005924 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004858 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003507 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004509 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005040 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008167 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007870 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004586 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003067 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003513 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003280 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003280 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005038 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004075 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005038 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007708 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005055 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004075 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004908 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004483 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004203 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004368 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003483 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007900 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007900 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003021 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011273 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011273 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006583 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005133 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003483 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003076 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003162 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004069 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004350 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003310 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003078 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003522 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003124 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003681 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003978 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006780 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009822 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003279 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004393 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006437 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009097 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003585 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004987 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009822 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003279 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003427 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007559 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004908 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004483 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004203 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004368 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011273 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003483 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003483 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007900 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003021 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011273 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006583 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005133 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003076 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003162 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004069 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007900 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004350 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003310 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003078 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003522 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003681 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009822 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003279 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006437 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009097 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003585 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004987 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004393 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003978 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006780 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009822 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003279 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003124 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007559 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003427 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004579 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004579 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007187 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004586 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008602 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.002976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.4734 %
|
||
|
||
||T1||/||T2|| : 13.0310
|
||
|
||
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 | 13 | | -0.692067 |
|
||
| 7 3 | 1 1 | 16 | | 0.692067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003260 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003200 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003260 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003405 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003405 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003200 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004730 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011034 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.008511 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005417 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004678 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003913 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004141 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004972 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007964 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006385 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.010952 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003142 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003627 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013722 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008592 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003437 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010307 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005564 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006721 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005479 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004730 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004678 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006385 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.010952 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003627 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008458 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008592 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003421 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011034 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013722 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003778 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.008511 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005417 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003913 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004141 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004972 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007964 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004088 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010307 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003474 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005564 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003142 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003437 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003778 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003197 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003197 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004770 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003724 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004770 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006721 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005479 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003724 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005050 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004570 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004293 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004304 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003085 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003435 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007970 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003330 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011505 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006683 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006488 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005364 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003320 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003474 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004189 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004641 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003390 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003134 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003442 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003565 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005473 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003971 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006945 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003452 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009594 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003169 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004283 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004029 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006575 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010228 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004071 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005380 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003245 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003906 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005245 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005050 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004570 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004293 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004304 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006683 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003085 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003435 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007970 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003330 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011505 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006488 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005364 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003320 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003474 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004189 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003390 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004283 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003134 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003442 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003565 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005473 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009594 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003169 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003906 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006575 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010228 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004071 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005380 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004029 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003971 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006945 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003452 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003245 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005245 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004623 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006901 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003137 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005138 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003362 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006657 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003242 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004623 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006901 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003137 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005138 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008458 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003474 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003421 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003362 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006657 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004088 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.003061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1906 % / 0.9063 %
|
||
|
||
||T1||/||T2|| : 9.4959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.368030 |
|
||
| 5 1 | 1 2 | 7 | | 0.893785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.021757 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030021 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030021 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.023553 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.023553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020946
|
||
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= 0.657815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614030 16.708618
|
||
2 0.657917 17.902830
|
||
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= 0.657917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614030 16.708618
|
||
2 0.657917 17.902829
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.973266526356639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 0.4156 %
|
||
|
||
||T1||/||T2|| : 13.4260
|
||
|
||
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 | 13 | | 0.686271 |
|
||
| 7 3 | 1 1 | 16 | | 0.686271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003079 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003200 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003079 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004167 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004167 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003200 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004552 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005901 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004855 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004573 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003498 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004498 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005032 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008154 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006012 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009803 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003078 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013443 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010571 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003515 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003068 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007695 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005051 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004552 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004573 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006012 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009803 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003078 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007153 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010571 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008600 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013443 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005901 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004855 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003498 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004498 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005032 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008154 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007853 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004583 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003068 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003515 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003278 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003278 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005038 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004073 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005038 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007695 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005051 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004073 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004899 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004479 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004192 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004366 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003482 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007895 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007895 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003012 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011263 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011263 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006567 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005127 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003482 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003070 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003159 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004068 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004345 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003301 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003075 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003522 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003122 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003680 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003974 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006775 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009817 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003278 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004388 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006410 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009076 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003575 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004983 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009817 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003278 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003425 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007554 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004899 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004479 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004192 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004366 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011263 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003482 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003482 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007895 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003012 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011263 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006567 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005127 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003070 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003159 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004068 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007895 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004345 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003301 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003075 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003522 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003680 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009817 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003278 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006410 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009076 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003575 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004983 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004388 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003974 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006775 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009817 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003278 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003122 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007554 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003425 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004573 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004573 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007153 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004583 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008600 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.002971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1116 % / 0.4721 %
|
||
|
||
||T1||/||T2|| : 13.0503
|
||
|
||
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 | 13 | | -0.692077 |
|
||
| 7 3 | 1 1 | 16 | | 0.692077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003258 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003199 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003258 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003402 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003402 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003199 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004714 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011035 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.008486 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005413 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004673 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003903 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004130 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004963 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007953 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006353 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.010914 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003131 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003627 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013684 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008554 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003439 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010289 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005562 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006707 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005475 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004714 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004673 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006353 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.010914 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003627 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008426 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008554 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003414 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011035 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013684 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003778 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.008486 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005413 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003903 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004130 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004963 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007953 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004077 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010289 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003475 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005562 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003131 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003439 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003778 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003193 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003193 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004770 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003722 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004770 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006707 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005475 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003722 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005043 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004567 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004282 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004303 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003079 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003435 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007965 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003321 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011495 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006676 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006476 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005359 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003314 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003472 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004188 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004635 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003380 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003131 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003442 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003564 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005471 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003968 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006941 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003450 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009588 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003168 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004279 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004026 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006546 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010205 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004060 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005376 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003245 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003905 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005245 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005043 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004567 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004282 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004303 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006676 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003079 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003435 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007965 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003321 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011495 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006476 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005359 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003314 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003472 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004188 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004635 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003380 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004279 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003131 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003442 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003564 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005471 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009588 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003168 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003905 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006546 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010205 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004060 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005376 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004026 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003968 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006941 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003450 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003245 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005245 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004620 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006895 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003136 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005133 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003360 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006653 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003239 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004620 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006895 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003136 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005133 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008426 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003475 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003414 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003360 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006653 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004077 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.003056
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614050 16.709152
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.017133324266126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1360 % / 0.4150 %
|
||
|
||
||T1||/||T2|| : 13.4349
|
||
|
||
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 | 13 | | 0.686257 |
|
||
| 7 3 | 1 1 | 16 | | 0.686257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003080 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003201 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003080 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004167 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004167 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003201 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004552 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005880 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004854 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004574 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003500 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004500 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005029 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008151 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005987 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009774 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003079 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013423 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010552 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003515 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003068 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007695 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005051 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004552 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004574 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005987 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009774 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003079 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007131 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010552 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008602 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013423 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005880 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004854 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003500 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004500 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005029 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008151 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007853 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004583 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003068 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003515 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003276 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003276 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005039 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004073 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005039 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007695 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005051 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004073 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004903 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004480 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004187 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004367 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003481 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007892 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007892 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003007 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011262 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011262 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006558 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005123 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003481 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003068 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003160 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004067 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004338 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003295 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003073 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003523 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003122 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003681 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003973 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006770 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009815 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003277 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004389 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006391 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009054 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003572 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004976 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009815 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003277 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003425 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007556 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004903 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004480 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004187 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004367 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011262 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003481 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003481 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007892 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003007 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011262 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006558 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005123 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003068 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003160 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004067 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007892 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004338 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003295 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003073 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003523 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003681 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009815 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003277 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006391 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009054 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003572 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004976 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004389 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003973 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006770 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009815 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003277 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003122 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007556 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003425 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004574 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004574 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007131 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004583 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008602 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.002969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.062448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5590066420 15.2113445121
|
||
2 0.9723719229 26.4595859878
|
||
3 1.0589695405 28.8160270344
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.072176753952533
|
||
@@ 6 2 -107.658811473125041
|
||
@@ 6 3 -107.572213855434939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5306 %
|
||
|
||
Double Excitation Contribution : 5.4694 %
|
||
|
||
||T1||/||T2|| : 4.1573
|
||
|
||
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 | 4 | | 0.961612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136337 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048305 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088874 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3014 %
|
||
|
||
Double Excitation Contribution : 5.6986 %
|
||
|
||
||T1||/||T2|| : 4.0679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.966437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092416 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087327 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.053068 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194218
|
||
|
||
Printed all double excitations greater than 0.047744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1980 %
|
||
|
||
Double Excitation Contribution : 5.8020 %
|
||
|
||
||T1||/||T2|| : 4.0293
|
||
|
||
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 | 7 | | 0.966507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.073545 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.059330 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.052199 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063576 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.092377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194111
|
||
|
||
Printed all double excitations greater than 0.048175
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.058970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559006 15.211315
|
||
2 0.972371 26.459567
|
||
3 1.058972 28.816102
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.572211083837516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5306 %
|
||
|
||
Double Excitation Contribution : 5.4694 %
|
||
|
||
||T1||/||T2|| : 4.1573
|
||
|
||
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 | 4 | | 0.961612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136337 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048305 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088874 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3014 %
|
||
|
||
Double Excitation Contribution : 5.6986 %
|
||
|
||
||T1||/||T2|| : 4.0679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.966437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092416 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087327 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.053068 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194218
|
||
|
||
Printed all double excitations greater than 0.047743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1980 %
|
||
|
||
Double Excitation Contribution : 5.8020 %
|
||
|
||
||T1||/||T2|| : 4.0293
|
||
|
||
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 | 7 | | 0.966507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.073545 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.059330 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.052199 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063577 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.092377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194111
|
||
|
||
Printed all double excitations greater than 0.048175
|
||
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= 0.972371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559005 15.211307
|
||
2 0.972384 26.459908
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.658799653428346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5535 %
|
||
|
||
Double Excitation Contribution : 5.4465 %
|
||
|
||
||T1||/||T2|| : 4.1666
|
||
|
||
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 | 4 | | 0.961737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.135960 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048261 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088580 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050158 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194477
|
||
|
||
Printed all double excitations greater than 0.046676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3269 %
|
||
|
||
Double Excitation Contribution : 5.6731 %
|
||
|
||
||T1||/||T2|| : 4.0776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.966581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092101 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087056 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073299 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.062980 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.052939 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194244
|
||
|
||
Printed all double excitations greater than 0.047636
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.559005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559026 15.211871
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.072157401342977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6466 %
|
||
|
||
Double Excitation Contribution : 5.3534 %
|
||
|
||
||T1||/||T2|| : 4.2047
|
||
|
||
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 | 4 | | 0.962229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.134381 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048034 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087429 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049804 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.047568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194573
|
||
|
||
Printed all double excitations greater than 0.046275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.048204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4962392815 13.5033577487
|
||
2 0.9551729029 25.9915768486
|
||
3 1.0454042167 28.4468957953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.134944114491546
|
||
@@ 6 2 -107.676010493050072
|
||
@@ 6 3 -107.585779179282383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2201 % / 0.9002 %
|
||
|
||
||T1||/||T2|| : 9.3950
|
||
|
||
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 | 4 | | 0.979810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025976 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.048032 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022058 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026631 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2008 % / 1.2527 %
|
||
|
||
||T1||/||T2|| : 8.2339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.974923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044611 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.024175 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.044622 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.029897 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029677 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.026129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2716 % / 1.4251 %
|
||
|
||
||T1||/||T2|| : 7.6118
|
||
|
||
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 | 7 | | 0.979584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.038515 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.032003 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.026447 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037587 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.032589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198296
|
||
|
||
|
||
Printed all double excitations greater than 0.026051
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.045404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496237 13.503300
|
||
2 0.955170 25.991501
|
||
3 1.045403 28.446862
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.585780411452561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2201 % / 0.9002 %
|
||
|
||
||T1||/||T2|| : 9.3950
|
||
|
||
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 | 4 | | 0.979810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025976 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.048032 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022059 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026631 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2008 % / 1.2527 %
|
||
|
||
||T1||/||T2|| : 8.2339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.974924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044611 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.024175 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.044622 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.029897 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029677 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.026129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2716 % / 1.4251 %
|
||
|
||
||T1||/||T2|| : 7.6118
|
||
|
||
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 | 7 | | 0.979585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.038515 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.032003 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.026447 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037587 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.032589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198296
|
||
|
||
|
||
Printed all double excitations greater than 0.026051
|
||
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= 0.955170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496254 13.503755
|
||
2 0.955182 25.991811
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.676001882775864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2193 % / 0.8969 %
|
||
|
||
||T1||/||T2|| : 9.4124
|
||
|
||
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 | 4 | | 0.979837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025905 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047892 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022035 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023968 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026542 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198881
|
||
|
||
|
||
Printed all double excitations greater than 0.021130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1998 % / 1.2478 %
|
||
|
||
||T1||/||T2|| : 8.2509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.974977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044473 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.024090 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.044491 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.029825 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029622 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.026065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024064
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496346 13.506257
|
||
|
||
Converged root to diff. -0.000092 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.134837574506889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2160 % / 0.8826 %
|
||
|
||
||T1||/||T2|| : 9.4882
|
||
|
||
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 | 4 | | 0.979952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025604 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047274 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021923 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023785 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026168 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020963
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.062448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5590066420 15.2113445121
|
||
2 0.9723719229 26.4595859878
|
||
3 1.0589695405 28.8160270344
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.072176753952533
|
||
@@ 7 2 -107.658811473125027
|
||
@@ 7 3 -107.572213855434924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5306 %
|
||
|
||
Double Excitation Contribution : 5.4694 %
|
||
|
||
||T1||/||T2|| : 4.1573
|
||
|
||
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 | 4 | | 0.961612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088874 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048305 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136337 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3014 %
|
||
|
||
Double Excitation Contribution : 5.6986 %
|
||
|
||
||T1||/||T2|| : 4.0679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.966437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087327 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092416 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048418 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.053068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194218
|
||
|
||
Printed all double excitations greater than 0.047744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1980 %
|
||
|
||
Double Excitation Contribution : 5.8020 %
|
||
|
||
||T1||/||T2|| : 4.0293
|
||
|
||
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 | 8 | | 0.966507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.073545 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063576 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.052199 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.059330 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.092377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194111
|
||
|
||
Printed all double excitations greater than 0.048175
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.058970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559006 15.211315
|
||
2 0.972371 26.459567
|
||
3 1.058972 28.816102
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.572211083837516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5306 %
|
||
|
||
Double Excitation Contribution : 5.4694 %
|
||
|
||
||T1||/||T2|| : 4.1573
|
||
|
||
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 | 4 | | 0.961612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088874 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048305 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136337 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3014 %
|
||
|
||
Double Excitation Contribution : 5.6986 %
|
||
|
||
||T1||/||T2|| : 4.0679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.966437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087327 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092416 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048418 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.053068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194218
|
||
|
||
Printed all double excitations greater than 0.047743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1980 %
|
||
|
||
Double Excitation Contribution : 5.8020 %
|
||
|
||
||T1||/||T2|| : 4.0293
|
||
|
||
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 | 8 | | 0.966507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.073545 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063577 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.052199 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.059330 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.092377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194111
|
||
|
||
Printed all double excitations greater than 0.048175
|
||
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= 0.972371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559005 15.211307
|
||
2 0.972384 26.459908
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.658799653428332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5535 %
|
||
|
||
Double Excitation Contribution : 5.4465 %
|
||
|
||
||T1||/||T2|| : 4.1666
|
||
|
||
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 | 4 | | 0.961737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088580 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048261 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.135960 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050158 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194477
|
||
|
||
Printed all double excitations greater than 0.046676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3269 %
|
||
|
||
Double Excitation Contribution : 5.6731 %
|
||
|
||
||T1||/||T2|| : 4.0776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.966581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087056 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092101 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073299 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.062980 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048274 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.052939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194244
|
||
|
||
Printed all double excitations greater than 0.047636
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.559005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559026 15.211871
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.072157401342977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6466 %
|
||
|
||
Double Excitation Contribution : 5.3534 %
|
||
|
||
||T1||/||T2|| : 4.2047
|
||
|
||
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 | 4 | | 0.962229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087429 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048034 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.134381 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049804 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194573
|
||
|
||
Printed all double excitations greater than 0.046275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.048204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4962392815 13.5033577487
|
||
2 0.9551729029 25.9915768486
|
||
3 1.0454042167 28.4468957953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.134944114491546
|
||
@@ 7 2 -107.676010493050057
|
||
@@ 7 3 -107.585779179282383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2201 % / 0.9002 %
|
||
|
||
||T1||/||T2|| : 9.3950
|
||
|
||
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 | 4 | | 0.979810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026631 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.048032 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022058 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025976 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2008 % / 1.2527 %
|
||
|
||
||T1||/||T2|| : 8.2339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.974923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.024175 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.044622 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044611 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.026129 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.029897 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2716 % / 1.4251 %
|
||
|
||
||T1||/||T2|| : 7.6118
|
||
|
||
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 | 8 | | 0.979584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.038515 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037587 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.026447 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.032003 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.032589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198296
|
||
|
||
|
||
Printed all double excitations greater than 0.026051
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.045404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496237 13.503300
|
||
2 0.955170 25.991501
|
||
3 1.045403 28.446862
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.585780411452546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2201 % / 0.9002 %
|
||
|
||
||T1||/||T2|| : 9.3950
|
||
|
||
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 | 4 | | 0.979810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026631 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.048032 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022059 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025976 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2008 % / 1.2527 %
|
||
|
||
||T1||/||T2|| : 8.2339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.974924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.024175 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.044622 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044611 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.026129 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.029897 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2716 % / 1.4251 %
|
||
|
||
||T1||/||T2|| : 7.6118
|
||
|
||
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 | 8 | | 0.979585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.038515 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037587 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.026447 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.032003 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.032589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198296
|
||
|
||
|
||
Printed all double excitations greater than 0.026051
|
||
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= 0.955170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496254 13.503755
|
||
2 0.955182 25.991811
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.676001882775850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2193 % / 0.8969 %
|
||
|
||
||T1||/||T2|| : 9.4124
|
||
|
||
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 | 4 | | 0.979837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026542 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047892 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022035 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025905 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023968 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198881
|
||
|
||
|
||
Printed all double excitations greater than 0.021130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1998 % / 1.2478 %
|
||
|
||
||T1||/||T2|| : 8.2509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.974977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.024090 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.044491 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044473 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.026065 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.029825 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024064
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496346 13.506257
|
||
|
||
Converged root to diff. -0.000092 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.134837574506889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2160 % / 0.8826 %
|
||
|
||
||T1||/||T2|| : 9.4882
|
||
|
||
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 | 4 | | 0.979952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026168 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047274 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021923 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025604 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023785 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020963
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.291378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6947701767 18.9056582152
|
||
2 0.7003768341 19.0582231244
|
||
3 1.2031863690 32.7403665636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.936413219304143
|
||
@@ 8 2 -107.930806561883472
|
||
@@ 8 3 -107.427997026960043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8382 %
|
||
|
||
Double Excitation Contribution : 2.1618 %
|
||
|
||
||T1||/||T2|| : 6.7274
|
||
|
||
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 | 6 | | 0.690275 |
|
||
| 7 2 | 1 1 | 3 | | -0.690275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006525 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006525 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006262 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006107 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006262 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006107 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013379 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010322 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010806 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017577 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013358 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010496 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008528 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007554 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010371 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010371 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010496 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008528 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013379 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010322 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006284 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017577 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006284 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010806 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013358 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007554 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007026 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009130 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007026 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009130 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010075 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009282 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008802 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008316 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022393 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006153 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006153 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015868 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006984 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022393 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012880 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010999 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008346 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015868 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.009044 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.008027 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006449 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010827 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008468 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008468 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010827 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019739 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006426 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019739 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006426 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011142 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010075 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009282 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008802 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008316 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006153 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015868 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015868 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006984 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022393 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022393 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012880 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010999 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006153 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008346 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.009044 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.008027 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006449 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010827 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010827 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008468 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008468 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019739 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006426 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019739 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006426 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011142 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.023334 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018403 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017391 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010322 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007392 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010847 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013358 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008297 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015693 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013536 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010550 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005991 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013379 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026430 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015782 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018971 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014449 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009010 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005991 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013379 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.023334 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010322 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007392 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013358 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018971 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009010 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026430 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015782 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018403 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010847 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008297 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015693 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010550 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017391 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014449 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197826
|
||
|
||
Printed all double excitations greater than 0.005881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2286 %
|
||
|
||
Double Excitation Contribution : 3.7714 %
|
||
|
||
||T1||/||T2|| : 5.0513
|
||
|
||
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 | 6 | | 0.686455 |
|
||
| 7 2 | 1 1 | 3 | | 0.686455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081807 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196192
|
||
|
||
Printed all double excitations greater than 0.038840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0118 %
|
||
|
||
Double Excitation Contribution : 99.9882 %
|
||
|
||
||T1||/||T2|| : 0.0109
|
||
|
||
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 | 6 | | 0.006517 |
|
||
| 6 3 | 2 1 | 7 | | 0.004086 |
|
||
| 7 2 | 1 1 | 3 | | -0.006517 |
|
||
| 7 2 | 2 1 | 4 | | -0.004086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.672868 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.672868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.002176
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.203186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694869 18.908341
|
||
2 0.700562 19.063252
|
||
3 1.205413 32.800966
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.205413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694867 18.908286
|
||
2 0.700557 19.063139
|
||
3 1.205360 32.799502
|
||
|
||
Converged root to diff. 0.000054 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.425823825982548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8425 %
|
||
|
||
Double Excitation Contribution : 2.1575 %
|
||
|
||
||T1||/||T2|| : 6.7342
|
||
|
||
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 | 6 | | 0.690294 |
|
||
| 7 2 | 1 1 | 3 | | -0.690294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006520 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006520 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006261 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006106 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006261 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006106 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013370 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010315 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010807 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017574 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013353 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010491 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008530 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007550 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010372 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010372 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010491 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008530 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013370 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010315 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006278 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017574 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006278 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010807 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013353 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007550 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007025 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009131 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007025 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009131 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010063 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009278 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008782 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008313 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022379 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006153 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006153 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015860 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006962 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022379 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012856 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010992 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008345 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015860 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.009029 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.008011 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006444 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010826 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008463 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008463 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010826 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019731 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006424 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019731 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006424 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011141 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010063 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009278 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008782 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008313 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006153 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015860 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015860 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006962 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022379 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022379 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012856 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010992 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006153 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008345 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.009029 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.008011 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006444 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010826 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010826 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008463 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008463 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019731 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006424 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019731 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006424 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011141 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.023263 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018355 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017367 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010315 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007392 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010842 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013353 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008281 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015675 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013514 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010540 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005985 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013370 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026363 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015784 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018910 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014426 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009018 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005985 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013370 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.023263 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010315 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007392 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013353 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018910 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009018 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026363 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015784 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018355 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010842 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008281 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015675 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010540 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017367 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014426 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197831
|
||
|
||
Printed all double excitations greater than 0.005875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2510 %
|
||
|
||
Double Excitation Contribution : 3.7490 %
|
||
|
||
||T1||/||T2|| : 5.0669
|
||
|
||
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 | 6 | | 0.686533 |
|
||
| 7 2 | 1 1 | 3 | | 0.686533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081288 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196215
|
||
|
||
Printed all double excitations greater than 0.038725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0120 %
|
||
|
||
Double Excitation Contribution : 99.9880 %
|
||
|
||
||T1||/||T2|| : 0.0109
|
||
|
||
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 | 6 | | 0.006385 |
|
||
| 6 3 | 2 1 | 7 | | 0.004366 |
|
||
| 7 2 | 1 1 | 3 | | -0.006385 |
|
||
| 7 2 | 2 1 | 4 | | -0.004366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.672687 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.672687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.002188
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
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= 0.700557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.695358 18.921645
|
||
2 0.701423 19.086683
|
||
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= 0.701423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.695357 18.921628
|
||
2 0.701422 19.086652
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.929761814190996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8640 %
|
||
|
||
Double Excitation Contribution : 2.1360 %
|
||
|
||
||T1||/||T2|| : 6.7688
|
||
|
||
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 | 6 | | 0.690364 |
|
||
| 7 2 | 1 1 | 3 | | -0.690364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006490 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006490 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006252 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006109 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006252 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006109 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013332 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010272 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010822 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017563 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013322 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010475 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008539 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007548 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010372 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010372 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010475 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008539 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013332 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010272 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006240 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017563 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006240 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010822 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013322 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007548 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007017 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009138 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007017 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009138 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010032 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009260 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008687 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008310 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022330 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006152 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006152 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015819 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006865 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022330 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012736 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010945 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008335 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015819 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008934 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.007894 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006417 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010818 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008446 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008446 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010818 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019695 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006416 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019695 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006416 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011136 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010032 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009260 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008687 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008310 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006152 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015819 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015819 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006865 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022330 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022330 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012736 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010945 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006152 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008335 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008934 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.007894 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006417 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010818 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010818 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008446 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008446 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019695 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006416 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019695 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006416 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011136 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.022834 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018040 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017283 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010272 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007388 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010811 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013322 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008237 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015604 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013432 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010520 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005952 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013332 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026002 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015803 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018584 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014356 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009062 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005952 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013332 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.022834 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010272 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007388 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013322 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018584 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009062 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026002 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015803 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018040 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010811 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008237 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015604 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010520 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017283 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014356 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
Printed all double excitations greater than 0.005846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3522 %
|
||
|
||
Double Excitation Contribution : 3.6478 %
|
||
|
||
||T1||/||T2|| : 5.1394
|
||
|
||
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 | 6 | | 0.686892 |
|
||
| 7 2 | 1 1 | 3 | | 0.686892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078950 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196318
|
||
|
||
Printed all double excitations greater than 0.038199
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.695357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.695361 18.921749
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.935821904529107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8640 %
|
||
|
||
Double Excitation Contribution : 2.1360 %
|
||
|
||
||T1||/||T2|| : 6.7688
|
||
|
||
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 | 6 | | 0.690364 |
|
||
| 7 2 | 1 1 | 3 | | -0.690364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006490 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006490 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006252 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006109 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006252 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006109 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013332 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010272 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010822 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017563 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013322 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010475 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008539 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007548 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010372 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010372 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010475 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008539 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013332 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010272 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006240 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017563 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006240 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010822 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013322 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007548 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007017 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009138 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007017 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009138 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010032 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009260 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008687 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008310 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022330 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006152 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006152 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015819 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006865 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022330 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012736 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010945 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008335 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015819 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008934 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.007894 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006417 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010818 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008446 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008446 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010818 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019695 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006416 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019695 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006416 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011136 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010032 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009260 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008687 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008310 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006152 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015819 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015819 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006865 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022330 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022330 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012736 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010945 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006152 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008335 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008934 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.007894 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006417 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010818 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010818 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008446 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008446 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019695 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006416 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019695 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006416 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011136 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.022834 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018040 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017283 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010272 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007388 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010811 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013322 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008237 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015604 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013432 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010520 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005952 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013332 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026002 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015803 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018584 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014356 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009062 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005952 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013332 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.022834 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010272 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007388 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013322 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018584 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009062 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026002 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015803 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018040 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010811 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008237 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015604 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010520 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017283 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014356 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
Printed all double excitations greater than 0.005846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.115081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6575948299 17.8940655707
|
||
2 0.6860345307 18.6679491951
|
||
3 1.0430099510 28.3817445122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.973588566087358
|
||
@@ 8 2 -107.945148865318444
|
||
@@ 8 3 -107.588173444953995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1131 % / 0.4766 %
|
||
|
||
||T1||/||T2|| : 12.9846
|
||
|
||
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 | 6 | | 0.692057 |
|
||
| 7 2 | 1 1 | 3 | | 0.692057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003413 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003413 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003262 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003199 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003262 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003199 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004685 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005027 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003332 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006735 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003967 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004929 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005032 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003473 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005032 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003967 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004685 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003207 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008536 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003332 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003435 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006735 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003207 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005027 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004110 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004929 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003727 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004768 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003727 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004768 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005060 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004576 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004320 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004305 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011523 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003100 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003437 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003358 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006696 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006522 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005378 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003333 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003476 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004190 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007983 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004662 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003417 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003142 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003440 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003565 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003907 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004289 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005476 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003978 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006959 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003366 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004034 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006651 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010297 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004093 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005395 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009607 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003172 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005247 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003455 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005060 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004576 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004320 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004305 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003100 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007983 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003358 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006696 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011523 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006522 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005378 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003437 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003333 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003476 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004190 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004662 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003417 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003142 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003440 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003565 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005476 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003455 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004289 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006651 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010297 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004093 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005395 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004034 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003978 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006959 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009607 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003172 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003907 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003366 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005247 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006474 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.011063 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008589 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008657 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004758 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003137 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005150 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003627 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005425 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006666 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003930 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004157 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004989 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007985 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006747 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005485 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004627 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006914 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013361 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005872 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009141 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004842 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004424 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004758 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004627 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006914 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006474 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.011063 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003137 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005150 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003627 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006666 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008536 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009141 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003435 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004424 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013361 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005872 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008589 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005425 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003930 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004157 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004989 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007985 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005485 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004110 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008657 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003473 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004842 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.003071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1440 % / 0.9771 %
|
||
|
||
||T1||/||T2|| : 9.3916
|
||
|
||
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 | 6 | | -0.693513 |
|
||
| 7 2 | 1 1 | 3 | | 0.693513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042129 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198876
|
||
|
||
|
||
Printed all double excitations greater than 0.021176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5265 % / 98.0153 %
|
||
|
||
||T1||/||T2|| : 0.1216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.088076 |
|
||
| 8 1 | 1 2 | 2 | | -0.082318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.680090 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.680090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.024151
|
||
|
||
|
||
Printed all double excitations greater than 0.198536
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.043010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657650 17.895560
|
||
2 0.686171 18.671673
|
||
3 1.044372 28.418797
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.044372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657649 17.895546
|
||
2 0.686170 18.671638
|
||
3 1.044347 28.418126
|
||
|
||
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.586836459804516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1128 % / 0.4758 %
|
||
|
||
||T1||/||T2|| : 12.9955
|
||
|
||
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 | 6 | | 0.692063 |
|
||
| 7 2 | 1 1 | 3 | | 0.692063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003411 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003411 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003262 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003199 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003262 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003199 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004682 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005026 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003332 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006733 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003968 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004926 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005032 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003473 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005032 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003968 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004682 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003205 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008517 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003332 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003432 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006733 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003205 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005026 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004104 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004926 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003727 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004768 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003727 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004768 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005056 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004575 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004313 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004305 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011518 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003097 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003437 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003353 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006692 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006514 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005375 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003330 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003475 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004190 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007980 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004658 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003412 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003141 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003440 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003565 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003906 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004287 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005475 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003976 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006957 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003365 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004032 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006633 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010283 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004088 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005392 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009604 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003172 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005247 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003454 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005056 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004575 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004313 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004305 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003097 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007980 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003353 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006692 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011518 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006514 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005375 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003437 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003330 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003475 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004190 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004658 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003412 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003141 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003440 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003565 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005475 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003454 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004287 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006633 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010283 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004088 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005392 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004032 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003976 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006957 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009604 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003172 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003906 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003365 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005247 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006455 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.011042 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008575 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008649 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004750 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003137 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005148 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003627 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005423 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006664 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003924 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004150 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004985 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007979 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006739 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005482 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004626 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006911 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013337 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005873 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009121 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004835 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004425 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004750 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004626 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006911 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006455 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.011042 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003137 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005148 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003627 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006664 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008517 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009121 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003432 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004425 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013337 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005873 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008575 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005423 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003924 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004150 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004985 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007979 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005482 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004104 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008649 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003473 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004835 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.003069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 0.9725 %
|
||
|
||
||T1||/||T2|| : 9.4127
|
||
|
||
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 | 6 | | -0.693530 |
|
||
| 7 2 | 1 1 | 3 | | 0.693530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041924 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198881
|
||
|
||
|
||
Printed all double excitations greater than 0.021129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5254 % / 98.0100 %
|
||
|
||
||T1||/||T2|| : 0.1219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.088312 |
|
||
| 8 1 | 1 2 | 2 | | -0.082442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.680032 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.680032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.024204
|
||
|
||
|
||
Printed all double excitations greater than 0.198530
|
||
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= 0.686170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657897 17.902275
|
||
2 0.686774 18.688060
|
||
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= 0.686774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657896 17.902270
|
||
2 0.686773 18.688048
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.944410248261406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1117 % / 0.4723 %
|
||
|
||
||T1||/||T2|| : 13.0474
|
||
|
||
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 | 6 | | 0.692074 |
|
||
| 7 2 | 1 1 | 3 | | 0.692074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003402 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003402 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003259 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003200 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003259 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003200 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004676 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005029 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003329 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006729 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003971 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004917 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005031 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003474 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005031 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003971 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004676 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003193 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008427 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003329 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003415 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006729 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003193 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005029 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004082 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004917 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003722 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004770 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003722 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004770 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005048 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004569 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004283 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004304 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011498 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003080 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003433 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003322 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006680 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006476 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005360 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003315 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003473 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004188 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007965 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004634 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003380 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003132 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003443 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003564 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003906 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004280 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005471 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003969 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006940 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003360 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004028 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006545 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010203 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004063 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005375 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009589 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003167 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005244 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003452 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005048 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004569 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004283 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004304 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003080 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007965 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003322 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006680 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011498 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006476 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005360 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003433 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003315 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003473 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004188 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004634 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003380 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003132 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003443 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003564 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005471 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003452 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004280 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006545 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010203 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004063 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005375 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004028 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003969 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006940 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009589 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003167 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003906 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003360 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005244 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006353 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.010916 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008489 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008619 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004720 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003136 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005133 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003628 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005414 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006653 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003906 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004133 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004966 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007956 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006709 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005477 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004622 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006897 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013224 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005880 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009021 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004816 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004434 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004720 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004622 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006897 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006353 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.010916 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003136 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005133 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003628 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006653 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008427 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009021 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003415 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004434 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013224 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005880 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008489 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005414 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003906 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004133 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004966 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007956 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005477 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004082 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008619 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003474 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004816 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.003057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 0.9525 %
|
||
|
||
||T1||/||T2|| : 9.5053
|
||
|
||
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 | 6 | | -0.693603 |
|
||
| 7 2 | 1 1 | 3 | | 0.693603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041055 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020925
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.657896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657906 17.902527
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.973277604431374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1117 % / 0.4723 %
|
||
|
||
||T1||/||T2|| : 13.0474
|
||
|
||
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 | 6 | | 0.692074 |
|
||
| 7 2 | 1 1 | 3 | | 0.692074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003402 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003402 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003259 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003200 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003259 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003200 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004676 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005029 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003329 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006729 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003971 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004917 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005031 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003474 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005031 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003971 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004676 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003193 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008427 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003329 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003415 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006729 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003193 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005029 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004082 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004917 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003722 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004770 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003722 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004770 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005048 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004569 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004283 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004304 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011498 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003080 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003433 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003322 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006680 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006476 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005360 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003315 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003473 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004188 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007965 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004634 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003380 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003132 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003443 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003564 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003906 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004280 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005471 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003969 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006940 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003360 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004028 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006545 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010203 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004063 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005375 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009589 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003167 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005244 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003452 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005048 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004569 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004283 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004304 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003080 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007965 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003322 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006680 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011498 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006476 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005360 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003433 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003315 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003473 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004188 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004634 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003380 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003132 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003443 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003564 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005471 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003452 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004280 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006545 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010203 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004063 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005375 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004028 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003969 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006940 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009589 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003167 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003906 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003360 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005244 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006353 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.010916 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008489 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008619 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004720 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003136 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005133 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003628 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005414 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006653 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003906 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004133 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004966 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007956 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006709 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005477 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004622 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006897 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013224 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005880 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009021 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004816 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004434 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004720 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004622 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006897 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006353 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.010916 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003136 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005133 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003628 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006653 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008427 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009021 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003415 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004434 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013224 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005880 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008489 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005414 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003906 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004133 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004966 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007956 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005477 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004082 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008619 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003474 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004816 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.003057
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
Total MP2 energy: -108.6111599260
|
||
Total CC2 energy: -108.6121641108
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9235374 | 25.13073 | 202693.038 | 97.15 |
|
||
| ^1Ag | 2 | 0.9799050 | 26.66457 | 215064.276 | 96.02 |
|
||
| ^1Ag | 3 | 1.1028017 | 30.00876 | 242036.997 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8281335 | 22.53466 | 181754.300 | 99.54 |
|
||
| ^3Ag | 2 | 0.9598406 | 26.11859 | 210660.654 | 98.74 |
|
||
| ^3Ag | 3 | 1.0145278 | 27.60671 | 222663.119 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6372946 | 17.34167 | 139869.989 | 96.58 |
|
||
| ^1B3u | 2 | 0.9527992 | 25.92698 | 209115.246 | 97.11 |
|
||
| ^1B3u | 3 | 1.1426780 | 31.09385 | 250788.821 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5292849 | 14.40258 | 116164.613 | 99.25 |
|
||
| ^3B3u | 2 | 0.9245624 | 25.15862 | 202917.993 | 99.16 |
|
||
| ^3B3u | 3 | 1.1158156 | 30.36289 | 244893.226 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6372946 | 17.34167 | 139869.989 | 96.58 |
|
||
| ^1B2u | 2 | 0.9527992 | 25.92698 | 209115.246 | 97.11 |
|
||
| ^1B2u | 3 | 1.1426780 | 31.09385 | 250788.821 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5292849 | 14.40258 | 116164.613 | 99.25 |
|
||
| ^3B2u | 2 | 0.9245624 | 25.15862 | 202917.993 | 99.16 |
|
||
| ^3B2u | 3 | 1.1158156 | 30.36289 | 244893.226 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1107739 | 30.22570 | 243786.695 | 98.10 |
|
||
| ^1B1g | 2 | 1.1143874 | 30.32402 | 244579.751 | 98.21 |
|
||
| ^1B1g | 3 | 1.7894444 | 48.69326 | 392737.636 | 93.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0867092 | 29.57086 | 238505.100 | 99.50 |
|
||
| ^3B1g | 2 | 1.1155472 | 30.35558 | 244834.315 | 99.44 |
|
||
| ^3B1g | 3 | 1.7766010 | 48.34377 | 389918.853 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7107837 | 19.34141 | 155998.985 | 98.20 |
|
||
| ^1B1u | 2 | 0.8528508 | 23.20725 | 187179.113 | 97.43 |
|
||
| ^1B1u | 3 | 0.8958088 | 24.37620 | 196607.306 | 96.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6194514 | 16.85613 | 135953.867 | 99.61 |
|
||
| ^3B1u | 2 | 0.6619076 | 18.01142 | 145271.936 | 99.58 |
|
||
| ^3B1u | 3 | 0.8137012 | 22.14194 | 178586.769 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5628704 | 15.31648 | 123535.778 | 96.92 |
|
||
| ^1B2g | 2 | 0.9778661 | 26.60909 | 214616.810 | 97.03 |
|
||
| ^1B2g | 3 | 1.0722476 | 29.17734 | 235331.143 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4984926 | 13.56467 | 109406.476 | 99.26 |
|
||
| ^3B2g | 2 | 0.9609341 | 26.14835 | 210900.659 | 99.17 |
|
||
| ^3B2g | 3 | 1.0572809 | 28.77008 | 232046.333 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5628704 | 15.31648 | 123535.778 | 96.92 |
|
||
| ^1B3g | 2 | 0.9778661 | 26.60909 | 214616.810 | 97.03 |
|
||
| ^1B3g | 3 | 1.0722476 | 29.17734 | 235331.143 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4984926 | 13.56467 | 109406.476 | 99.26 |
|
||
| ^3B3g | 2 | 0.9609341 | 26.14835 | 210900.659 | 99.17 |
|
||
| ^3B3g | 3 | 1.0572809 | 28.77008 | 232046.333 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6994895 | 19.03408 | 153520.193 | 98.54 |
|
||
| ^1Au | 2 | 0.7107842 | 19.34142 | 155999.108 | 98.20 |
|
||
| ^1Au | 3 | 1.4630948 | 39.81284 | 321112.197 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6619090 | 18.01146 | 145272.240 | 99.58 |
|
||
| ^3Au | 2 | 0.6976360 | 18.98364 | 153113.408 | 99.44 |
|
||
| ^3Au | 3 | 1.4376024 | 39.11915 | 315517.245 | 99.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.6886266688
|
||
2 ^1Ag -107.6322591588
|
||
3 ^1Ag -107.5093623981
|
||
1 ^3Ag -107.7840305797
|
||
2 ^3Ag -107.6523235385
|
||
3 ^3Ag -107.5976362844
|
||
1 ^1B3u -107.9748695438
|
||
2 ^1B3u -107.6593649343
|
||
3 ^1B3u -107.4694861525
|
||
1 ^3B3u -108.0828791827
|
||
2 ^3B3u -107.6876016993
|
||
3 ^3B3u -107.4963484630
|
||
1 ^1B2u -107.9748695438
|
||
2 ^1B2u -107.6593649343
|
||
3 ^1B2u -107.4694861525
|
||
1 ^3B2u -108.0828791827
|
||
2 ^3B2u -107.6876016993
|
||
3 ^3B2u -107.4963484630
|
||
1 ^1B1g -107.5013901897
|
||
2 ^1B1g -107.4977767582
|
||
3 ^1B1g -106.8227197604
|
||
1 ^3B1g -107.5254549057
|
||
2 ^3B1g -107.4966168818
|
||
3 ^3B1g -106.8355630792
|
||
1 ^1B1u -107.9013804303
|
||
2 ^1B1u -107.7593133101
|
||
3 ^1B1u -107.7163553011
|
||
1 ^3B1u -107.9927127068
|
||
2 ^3B1u -107.9502564619
|
||
3 ^3B1u -107.7984629111
|
||
1 ^1B2g -108.0492936832
|
||
2 ^1B2g -107.6342979659
|
||
3 ^1B2g -107.5399165191
|
||
1 ^3B2g -108.1136715205
|
||
2 ^3B2g -107.6512299956
|
||
3 ^3B2g -107.5548832158
|
||
1 ^1B3g -108.0492936832
|
||
2 ^1B3g -107.6342979659
|
||
3 ^1B3g -107.5399165191
|
||
1 ^3B3g -108.1136715205
|
||
2 ^3B3g -107.6512299956
|
||
3 ^3B3g -107.5548832158
|
||
1 ^1Au -107.9126746385
|
||
2 ^1Au -107.9013798713
|
||
3 ^1Au -107.1490692724
|
||
1 ^3Au -107.9502550741
|
||
2 ^3Au -107.9145280856
|
||
3 ^3Au -107.1745617494
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
Total RSTAR energy: -108.6121641108
|
||
Total CCSD energy: -108.6254756685
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9166273 | 24.94270 | 201176.433 | 95.34 |
|
||
| ^1Ag | 2 | 0.9777998 | 26.60729 | 214602.257 | 94.58 |
|
||
| ^1Ag | 3 | 1.0936059 | 29.75853 | 240018.742 | 94.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8252070 | 22.45503 | 181112.007 | 99.28 |
|
||
| ^3Ag | 2 | 0.9576321 | 26.05849 | 210175.942 | 98.55 |
|
||
| ^3Ag | 3 | 1.0137259 | 27.58488 | 222487.112 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6289126 | 17.11358 | 138030.352 | 94.14 |
|
||
| ^1B3u | 2 | 0.9454224 | 25.72625 | 207496.240 | 95.46 |
|
||
| ^1B3u | 3 | 1.1335240 | 30.84476 | 248779.769 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5262096 | 14.31889 | 115489.655 | 98.96 |
|
||
| ^3B3u | 2 | 0.9178856 | 24.97694 | 201452.601 | 98.79 |
|
||
| ^3B3u | 3 | 1.1077311 | 30.14290 | 243118.881 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6289126 | 17.11358 | 138030.352 | 94.14 |
|
||
| ^1B2u | 2 | 0.9454224 | 25.72625 | 207496.240 | 95.46 |
|
||
| ^1B2u | 3 | 1.1335240 | 30.84476 | 248779.769 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5262096 | 14.31889 | 115489.655 | 98.96 |
|
||
| ^3B2u | 2 | 0.9178856 | 24.97694 | 201452.601 | 98.79 |
|
||
| ^3B2u | 3 | 1.1077311 | 30.14290 | 243118.881 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0984752 | 29.89103 | 241087.446 | 96.41 |
|
||
| ^1B1g | 2 | 1.1014526 | 29.97205 | 241740.903 | 96.45 |
|
||
| ^1B1g | 3 | 1.1137318 | 30.30618 | 244435.880 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0757583 | 29.27287 | 236101.651 | 99.09 |
|
||
| ^3B1g | 2 | 1.0852690 | 29.53167 | 238189.006 | 0.50 |
|
||
| ^3B1g | 3 | 1.1023707 | 29.99703 | 241942.398 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7042240 | 19.16291 | 154559.309 | 96.84 |
|
||
| ^1B1u | 2 | 0.8493016 | 23.11067 | 186400.151 | 96.15 |
|
||
| ^1B1u | 3 | 0.8927710 | 24.29353 | 195940.586 | 95.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6141853 | 16.71283 | 134798.096 | 99.49 |
|
||
| ^3B1u | 2 | 0.6586846 | 17.92372 | 144564.552 | 99.46 |
|
||
| ^3B1u | 3 | 0.8102701 | 22.04857 | 177833.741 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5587126 | 15.20334 | 122623.248 | 95.36 |
|
||
| ^1B2g | 2 | 0.9718824 | 26.44627 | 213303.539 | 95.20 |
|
||
| ^1B2g | 3 | 1.0624485 | 28.91069 | 233180.488 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4962489 | 13.50362 | 108914.042 | 99.03 |
|
||
| ^3B2g | 2 | 0.9547347 | 25.97965 | 209540.041 | 98.76 |
|
||
| ^3B2g | 3 | 1.0482036 | 28.52307 | 230054.089 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5587126 | 15.20334 | 122623.248 | 95.36 |
|
||
| ^1B3g | 2 | 0.9718824 | 26.44627 | 213303.539 | 95.20 |
|
||
| ^1B3g | 3 | 1.0624485 | 28.91069 | 233180.488 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4962489 | 13.50362 | 108914.042 | 99.03 |
|
||
| ^3B3g | 2 | 0.9547347 | 25.97965 | 209540.041 | 98.76 |
|
||
| ^3B3g | 3 | 1.0482036 | 28.52307 | 230054.089 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6969762 | 18.96569 | 152968.596 | 98.00 |
|
||
| ^1Au | 2 | 0.7042240 | 19.16291 | 154559.308 | 96.84 |
|
||
| ^1Au | 3 | 1.2913777 | 35.14018 | 283424.650 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6586825 | 17.92366 | 144564.088 | 99.46 |
|
||
| ^3Au | 2 | 0.6897784 | 18.76983 | 151388.859 | 99.06 |
|
||
| ^3Au | 3 | 1.1150815 | 30.34291 | 244732.099 | 1.88 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.7088483846
|
||
2 ^1Ag -107.6476758293
|
||
3 ^1Ag -107.5318698024
|
||
1 ^3Ag -107.8002686404
|
||
2 ^3Ag -107.6678436056
|
||
3 ^3Ag -107.6117497866
|
||
1 ^1B3u -107.9965631033
|
||
2 ^1B3u -107.6800532282
|
||
3 ^1B3u -107.4919516264
|
||
1 ^3B3u -108.0992660781
|
||
2 ^3B3u -107.7075900736
|
||
3 ^3B3u -107.5177445321
|
||
1 ^1B2u -107.9965631033
|
||
2 ^1B2u -107.6800532282
|
||
3 ^1B2u -107.4919516264
|
||
1 ^3B2u -108.0992660781
|
||
2 ^3B2u -107.7075900736
|
||
3 ^3B2u -107.5177445321
|
||
1 ^1B1g -107.5270004280
|
||
2 ^1B1g -107.5240230601
|
||
3 ^1B1g -107.5117438420
|
||
1 ^3B1g -107.5497173842
|
||
2 ^3B1g -107.5402066955
|
||
3 ^3B1g -107.5231049820
|
||
1 ^1B1u -107.9212516358
|
||
2 ^1B1u -107.7761740837
|
||
3 ^1B1u -107.7327046616
|
||
1 ^3B1u -108.0112903481
|
||
2 ^3B1u -107.9667910998
|
||
3 ^3B1u -107.8152055189
|
||
1 ^1B2g -108.0667630356
|
||
2 ^1B2g -107.6535932252
|
||
3 ^1B2g -107.5630271791
|
||
1 ^3B2g -108.1292267748
|
||
2 ^3B2g -107.6707409860
|
||
3 ^3B2g -107.5772721027
|
||
1 ^1B3g -108.0667630356
|
||
2 ^1B3g -107.6535932252
|
||
3 ^1B3g -107.5630271791
|
||
1 ^3B3g -108.1292267748
|
||
2 ^3B3g -107.6707409860
|
||
3 ^3B3g -107.5772721027
|
||
1 ^1Au -107.9284994551
|
||
2 ^1Au -107.9212516361
|
||
3 ^1Au -107.3340979320
|
||
1 ^3Au -107.9667932097
|
||
2 ^3Au -107.9356972650
|
||
3 ^3Au -107.5103941697
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
Total RSTAR energy: -108.6254756685
|
||
Total CC3 energy: -108.6311833960
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9163511 | 24.93518 | 201115.823 | 94.40 |
|
||
| ^1Ag | 2 | 0.9778981 | 26.60996 | 214623.831 | 93.09 |
|
||
| ^1Ag | 3 | 1.0722806 | 29.17824 | 235338.385 | 11.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8252188 | 22.45535 | 181114.599 | 99.18 |
|
||
| ^3Ag | 2 | 0.9584846 | 26.08169 | 210363.053 | 98.25 |
|
||
| ^3Ag | 3 | 1.0127930 | 27.55950 | 222282.373 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6284849 | 17.10194 | 137936.480 | 93.06 |
|
||
| ^1B3u | 2 | 0.9453947 | 25.72550 | 207490.162 | 94.62 |
|
||
| ^1B3u | 3 | 1.1297933 | 30.74324 | 247960.962 | 95.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5267798 | 14.33441 | 115614.795 | 98.81 |
|
||
| ^3B3u | 2 | 0.9181777 | 24.98489 | 201516.709 | 98.59 |
|
||
| ^3B3u | 3 | 1.1046242 | 30.05835 | 242436.995 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6284849 | 17.10194 | 137936.480 | 93.06 |
|
||
| ^1B2u | 2 | 0.9453947 | 25.72550 | 207490.162 | 94.62 |
|
||
| ^1B2u | 3 | 1.1297933 | 30.74324 | 247960.962 | 95.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5267798 | 14.33441 | 115614.795 | 98.81 |
|
||
| ^3B2u | 2 | 0.9181777 | 24.98489 | 201516.709 | 98.59 |
|
||
| ^3B2u | 3 | 1.1046242 | 30.05835 | 242436.995 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0398880 | 28.29679 | 228229.043 | 0.38 |
|
||
| ^1B1g | 2 | 1.0957490 | 29.81685 | 240489.114 | 96.01 |
|
||
| ^1B1g | 3 | 1.0987026 | 29.89722 | 241137.352 | 95.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0102518 | 27.49035 | 221724.636 | 0.02 |
|
||
| ^3B1g | 2 | 1.0732737 | 29.20526 | 235556.343 | 98.95 |
|
||
| ^3B1g | 3 | 1.0995603 | 29.92056 | 241325.583 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7014213 | 19.08664 | 153944.183 | 96.35 |
|
||
| ^1B1u | 2 | 0.8458600 | 23.01702 | 185644.803 | 95.54 |
|
||
| ^1B1u | 3 | 0.8890855 | 24.19325 | 195131.712 | 94.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6140501 | 16.70915 | 134768.412 | 99.45 |
|
||
| ^3B1u | 2 | 0.6579169 | 17.90283 | 144396.061 | 99.42 |
|
||
| ^3B1u | 3 | 0.8098021 | 22.03583 | 177731.006 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5590260 | 15.21187 | 122692.023 | 94.65 |
|
||
| ^1B2g | 2 | 0.9723837 | 26.45991 | 213413.561 | 94.33 |
|
||
| ^1B2g | 3 | 1.0589723 | 28.81610 | 232417.556 | 94.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4963458 | 13.50626 | 108935.315 | 98.90 |
|
||
| ^3B2g | 2 | 0.9551815 | 25.99181 | 209638.109 | 98.55 |
|
||
| ^3B2g | 3 | 1.0454030 | 28.44686 | 229439.433 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5590260 | 15.21187 | 122692.023 | 94.65 |
|
||
| ^1B3g | 2 | 0.9723837 | 26.45991 | 213413.561 | 94.33 |
|
||
| ^1B3g | 3 | 1.0589723 | 28.81610 | 232417.556 | 94.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4963458 | 13.50626 | 108935.315 | 98.90 |
|
||
| ^3B3g | 2 | 0.9551815 | 25.99181 | 209638.109 | 98.55 |
|
||
| ^3B3g | 3 | 1.0454030 | 28.44686 | 229439.433 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6953615 | 18.92175 | 152614.206 | 97.86 |
|
||
| ^1Au | 2 | 0.7014216 | 19.08665 | 153944.242 | 96.35 |
|
||
| ^1Au | 3 | 1.2053596 | 32.79950 | 264545.845 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6579058 | 17.90253 | 144393.630 | 99.42 |
|
||
| ^3Au | 2 | 0.6867731 | 18.68805 | 150729.282 | 98.91 |
|
||
| ^3Au | 3 | 1.0443469 | 28.41813 | 229207.657 | 1.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.7148322730
|
||
2 ^1Ag -107.6532852578
|
||
3 ^1Ag -107.5589028076
|
||
1 ^3Ag -107.8059645568
|
||
2 ^3Ag -107.6726987949
|
||
3 ^3Ag -107.6183903749
|
||
1 ^1B3u -108.0026985439
|
||
2 ^1B3u -107.6857886491
|
||
3 ^1B3u -107.5013901119
|
||
1 ^3B3u -108.1044036237
|
||
2 ^3B3u -107.7130057024
|
||
3 ^3B3u -107.5265591603
|
||
1 ^1B2u -108.0026985439
|
||
2 ^1B2u -107.6857886491
|
||
3 ^1B2u -107.5013901119
|
||
1 ^3B2u -108.1044036237
|
||
2 ^3B2u -107.7130057024
|
||
3 ^3B2u -107.5265591603
|
||
1 ^1B1g -107.5912953520
|
||
2 ^1B1g -107.5354343598
|
||
3 ^1B1g -107.5324807681
|
||
1 ^3B1g -107.6209316106
|
||
2 ^3B1g -107.5579097169
|
||
3 ^3B1g -107.5316231238
|
||
1 ^1B1u -107.9297620812
|
||
2 ^1B1u -107.7853234260
|
||
3 ^1B1u -107.7420978879
|
||
1 ^3B1u -108.0171333243
|
||
2 ^3B1u -107.9732665264
|
||
3 ^3B1u -107.8213813393
|
||
1 ^1B2g -108.0721574013
|
||
2 ^1B2g -107.6587996534
|
||
3 ^1B2g -107.5722110838
|
||
1 ^3B2g -108.1348375745
|
||
2 ^3B2g -107.6760018828
|
||
3 ^3B2g -107.5857804115
|
||
1 ^1B3g -108.0721574013
|
||
2 ^1B3g -107.6587996534
|
||
3 ^1B3g -107.5722110838
|
||
1 ^3B3g -108.1348375745
|
||
2 ^3B3g -107.6760018828
|
||
3 ^3B3g -107.5857804115
|
||
1 ^1Au -107.9358219045
|
||
2 ^1Au -107.9297618142
|
||
3 ^1Au -107.4258238260
|
||
1 ^3Au -107.9732776044
|
||
2 ^3Au -107.9444102483
|
||
3 ^3Au -107.5868364598
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 877.971 167.133
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:08:12 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 14 minutes 38 seconds
|
||
Total wall time used in DALTON: 2 minutes 47 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:08:12 2019
|
||
Host name : nazare024.cluster
|