19929 lines
984 KiB
Plaintext
19929 lines
984 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:20:05 2019
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Host name : nazare090.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.600
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||
|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.80000000 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
|
||
|
||
* Character table
|
||
|
||
| 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
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
|
||
|
||
|
||
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: 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.019213 0.000000 1.000000 0.000000
|
||
IC 5.019213 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 100688.90 MHz ( 3.358620 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 30.625000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.39 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.12 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
|
||
-15.787787 -1.430395 -0.399542
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.703235
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.703235
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.729670 -0.788625 -0.141581
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.314165
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.314165
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:20:05 2019
|
||
Host name : nazare090.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.053910846 4.26D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989722
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.657933101 1.05D+00 -6.04D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.961790
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.693495172 1.66D-01 -3.56D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974573
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.695540724 3.58D-02 -2.05D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974140
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.695657014 3.99D-03 -1.16D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974350
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.695658641 4.18D-04 -1.63D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974344
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.695658657 6.97D-05 -1.57D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974348
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.695658657 7.18D-06 -5.78D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974348
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.695658657 4.27D-07 -4.60D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.695658657264 4.27D-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 -15.59684788 -1.64124953 -0.65322351 0.42571632 0.51174906
|
||
1.04794811 1.52584999 2.00039014 3.31974686 3.95284001
|
||
4.34816646 4.86880896 5.88383660 8.52604716 10.12307633
|
||
11.92415066
|
||
|
||
2 B3u -0.75137208 0.48135933 1.51126661 2.46370199 3.85398232
|
||
4.33480543 5.35729572 5.92527706
|
||
|
||
3 B2u -0.75137208 0.48135933 1.51126661 2.46370199 3.85398232
|
||
4.33480543 5.35729572 5.92527706
|
||
|
||
4 B1g 1.04794811 3.95284001 4.86880896
|
||
|
||
5 B1u -15.57299547 -0.68774595 0.43274584 0.78683896 1.50879705
|
||
1.61013780 2.00457042 3.07789683 4.70512439 4.85347984
|
||
5.59209733 6.05533855 6.46920987 11.87553478 12.24342948
|
||
44.95907402
|
||
|
||
6 B2g 0.29306235 0.78843693 1.95638509 3.61827483 4.63399023
|
||
4.69364969 6.76709669 8.27620693
|
||
|
||
7 B3g 0.29306235 0.78843693 1.95638509 3.61827483 4.63399023
|
||
4.69364969 6.76709669 8.27620693
|
||
|
||
8 Au 1.61013780 4.85347984 6.05533855
|
||
|
||
E(LUMO) : 0.29306235 au (symmetry 7)
|
||
- E(HOMO) : -0.65322351 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.94628586 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.164 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.695658657264
|
||
@ Nuclear repulsion: 30.625000000000
|
||
@ Electronic energy: -139.320658657264
|
||
|
||
@ Final gradient norm: 0.000000426981
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:20:05 2019
|
||
Host name : nazare090.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 0.7026 -0.0511 0.0199 0.0635 0.0526 -0.0000 0.1494
|
||
2 N :s -0.0056 0.6255 0.2438 -0.0580 0.1982 0.0000 0.9600
|
||
3 N :s 0.0054 -0.0212 -0.0146 -0.5472 0.2076 -0.0000 -1.0263
|
||
4 N :s -0.0010 -0.1619 0.2208 2.0700 -0.0360 0.0000 1.2268
|
||
5 N :pz -0.0085 -0.5253 0.7655 -0.1625 -0.1869 0.0000 -0.2945
|
||
6 N :pz 0.0042 0.1842 -0.1409 -0.1313 -0.5596 -0.0000 0.7968
|
||
7 N :pz 0.0033 0.1615 -0.1248 -0.1292 1.7352 -0.0000 -1.2547
|
||
8 N :dxx -0.0000 -0.0067 0.0056 -0.0623 0.0012 0.0006 -0.1109
|
||
9 N :dyy -0.0000 -0.0067 0.0056 -0.0623 0.0012 -0.0006 -0.1109
|
||
10 N :dzz 0.0013 0.0171 -0.0137 -0.0658 0.0264 -0.0000 -0.0832
|
||
11 N :dxx 0.0013 -0.0113 -0.0024 -0.3985 0.1083 -0.2843 -0.8046
|
||
12 N :dyy 0.0013 -0.0113 -0.0024 -0.3985 0.1083 0.2843 -0.8046
|
||
13 N :dzz 0.0009 -0.0105 -0.0043 -0.4700 -0.0872 -0.0000 0.0834
|
||
14 N :fxxz 0.0002 -0.0045 0.0019 0.0086 0.0357 0.0005 -0.0215
|
||
15 N :fyyz 0.0002 -0.0045 0.0019 0.0086 0.0357 -0.0005 -0.0215
|
||
16 N :fzzz -0.0001 -0.0082 0.0048 0.0115 0.0711 -0.0000 -0.1127
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5481 -0.2190 -0.0000 -0.3652 0.0000 1.0431
|
||
2 N :s 2.5000 -1.0007 -0.0000 -1.2909 0.0000 3.2308
|
||
3 N :s -0.1834 -0.4755 0.0000 1.4144 -0.0000 -1.5771
|
||
4 N :s 0.2260 0.9447 0.0000 -0.0231 0.0000 -0.2135
|
||
5 N :pz 1.0898 1.8724 -0.0000 -0.4162 0.0000 0.4504
|
||
6 N :pz -1.7293 -3.6986 -0.0000 -1.1235 -0.0000 -4.5136
|
||
7 N :pz 0.4586 -0.8632 0.0000 0.9827 -0.0000 0.0647
|
||
8 N :dxx -0.0623 -0.0297 -0.1822 -0.0403 0.3644 -0.1581
|
||
9 N :dyy -0.0623 -0.0297 0.1822 -0.0403 -0.3644 -0.1581
|
||
10 N :dzz -0.0836 -0.1224 0.0000 0.3916 -0.0000 -0.4996
|
||
11 N :dxx -0.3302 -0.3597 0.1356 0.4572 -0.1314 -0.6045
|
||
12 N :dyy -0.3302 -0.3597 -0.1356 0.4572 0.1314 -0.6045
|
||
13 N :dzz -1.0265 0.6865 0.0000 -0.4025 -0.0000 -0.0656
|
||
14 N :fxxz 0.1081 0.1324 0.2433 0.1047 0.1868 0.6406
|
||
15 N :fyyz 0.1081 0.1324 -0.2433 0.1047 -0.1868 0.6406
|
||
16 N :fzzz 0.2135 0.3353 0.0000 0.4350 -0.0000 0.6257
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6922 -0.0673 -0.1003 -2.7875 -0.0000 0.8483 -0.3424
|
||
2 N :px -0.0531 -0.9360 0.7986 4.4316 0.0000 -1.0391 4.0835
|
||
3 N :px -0.1067 0.7907 -0.1757 0.3429 -0.0000 -0.1834 -0.3424
|
||
4 N :dxz -0.0320 0.0279 -0.0097 0.0540 -0.0000 0.7132 -0.1523
|
||
5 N :dxz -0.0345 0.0262 0.7825 -0.0462 0.0000 -0.4894 0.0887
|
||
6 N :fxxx -0.0007 0.0695 -0.0324 -0.3150 -0.1293 0.0555 -0.6143
|
||
7 N :fxyy -0.0007 0.0695 -0.0324 -0.3150 0.3878 0.0555 -0.6143
|
||
8 N :fxzz 0.0066 0.0701 -0.0482 -0.3959 -0.0000 0.0315 -0.6789
|
||
|
||
Orbital 8
|
||
1 N :px 1.5811
|
||
2 N :px -2.2106
|
||
3 N :px -0.3951
|
||
4 N :dxz -0.3628
|
||
5 N :dxz 0.4706
|
||
6 N :fxxx 0.3800
|
||
7 N :fxyy 0.3800
|
||
8 N :fxzz -0.3696
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6922 -0.0673 -0.1003 -2.7875 -0.0000 0.8483 -0.3424
|
||
2 N :py -0.0531 -0.9360 0.7986 4.4316 0.0000 -1.0391 4.0835
|
||
3 N :py -0.1067 0.7907 -0.1757 0.3429 -0.0000 -0.1834 -0.3424
|
||
4 N :dyz -0.0320 0.0279 -0.0097 0.0540 -0.0000 0.7132 -0.1523
|
||
5 N :dyz -0.0345 0.0262 0.7825 -0.0462 0.0000 -0.4894 0.0887
|
||
6 N :fxxy -0.0007 0.0695 -0.0324 -0.3150 0.3878 0.0555 -0.6143
|
||
7 N :fyyy -0.0007 0.0695 -0.0324 -0.3150 -0.1293 0.0555 -0.6143
|
||
8 N :fyzz 0.0066 0.0701 -0.0482 -0.3959 -0.0000 0.0315 -0.6789
|
||
|
||
Orbital 8
|
||
1 N :py 1.5811
|
||
2 N :py -2.2106
|
||
3 N :py -0.3951
|
||
4 N :dyz -0.3628
|
||
5 N :dyz 0.4706
|
||
6 N :fxxy 0.3800
|
||
7 N :fyyy 0.3800
|
||
8 N :fyzz -0.3696
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0011 -0.3643 0.7288
|
||
2 N :dxy 0.5685 0.2713 -0.2627
|
||
3 N :fxyz -0.0009 0.4867 0.3737
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7059 -0.0011 -0.0278 0.0755 0.0602 -0.0000 -0.1985
|
||
2 N :s -0.0038 0.5862 -0.3639 0.1124 -0.1900 -0.0000 -1.2188
|
||
3 N :s 0.0062 -0.0025 -0.1081 -0.8570 0.0657 0.0000 1.7858
|
||
4 N :s -0.0059 0.0333 -11.1354 27.6328 11.7274 -0.0000 -16.3918
|
||
5 N :pz -0.0076 0.3800 -0.0666 -0.1618 0.1370 0.0000 -0.6707
|
||
6 N :pz 0.0030 -0.0199 0.0023 -1.2824 -0.0214 -0.0000 0.1521
|
||
7 N :pz 0.0034 -0.0068 4.6257 -7.8801 -3.9883 0.0000 4.1304
|
||
8 N :dxx 0.0001 0.0020 -0.0189 -0.0928 -0.0058 0.0120 0.1953
|
||
9 N :dyy 0.0001 0.0020 -0.0189 -0.0928 -0.0058 -0.0120 0.1953
|
||
10 N :dzz 0.0015 -0.0013 0.0031 -0.0582 0.0148 0.0000 0.1603
|
||
11 N :dxx 0.0015 0.0063 0.0072 -0.8845 -0.3404 -0.5538 1.5758
|
||
12 N :dyy 0.0015 0.0063 0.0072 -0.8845 -0.3404 0.5538 1.5758
|
||
13 N :dzz 0.0021 -0.0014 -0.1710 -0.5121 0.5008 0.0000 1.3692
|
||
14 N :fxxz -0.0000 0.0014 0.0196 0.0329 -0.0410 0.0283 -0.0261
|
||
15 N :fyyz -0.0000 0.0014 0.0196 0.0329 -0.0410 -0.0283 -0.0261
|
||
16 N :fzzz -0.0004 0.0013 0.0235 0.0088 -0.0520 0.0000 -0.0248
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.2875 -0.2853 -0.0000 -0.0236 -0.0000
|
||
2 N :s -1.6846 -0.4912 -0.0000 -0.2116 0.0000
|
||
3 N :s 0.2680 3.4366 -0.0000 0.6577 0.0000
|
||
4 N :s -9.5178 -5.3398 0.0000 4.2209 -0.0000
|
||
5 N :pz 1.9524 1.1178 -0.0000 -0.6304 0.0000
|
||
6 N :pz -1.4781 -3.8418 0.0000 -0.7977 -0.0000
|
||
7 N :pz 2.4230 0.3741 -0.0000 -0.9992 0.0000
|
||
8 N :dxx -0.0489 0.3820 -0.3192 0.0901 -0.3194
|
||
9 N :dyy -0.0489 0.3820 0.3192 0.0901 0.3194
|
||
10 N :dzz 0.2630 0.4716 -0.0000 -0.0111 0.0000
|
||
11 N :dxx 0.6830 1.1796 0.4175 -0.2829 -0.1592
|
||
12 N :dyy 0.6830 1.1796 -0.4175 -0.2829 0.1592
|
||
13 N :dzz -0.0621 1.9529 -0.0000 0.2749 0.0000
|
||
14 N :fxxz 0.1919 0.0142 -0.3155 0.5538 0.5544
|
||
15 N :fyyz 0.1919 0.0142 0.3155 0.5538 -0.5544
|
||
16 N :fzzz 0.0983 -0.1528 -0.0000 -0.1242 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.5579 -0.4464 -0.6870 -3.3867 0.2324 -0.0000 -2.8108
|
||
2 N :px -0.0807 -0.4360 -1.9467 6.8177 1.4507 0.0000 11.3909
|
||
3 N :px 1.0775 2.0815 -1.3070 0.9521 0.8965 0.0000 0.4556
|
||
4 N :dxz 0.0134 -0.0280 0.0829 -0.1260 0.0342 -0.0000 -0.3796
|
||
5 N :dxz -0.0942 -0.5701 2.6066 -1.7883 -2.0410 -0.0000 -2.3484
|
||
6 N :fxxx 0.0128 0.0394 0.0114 -0.2711 0.0089 -0.1663 -1.0472
|
||
7 N :fxyy 0.0128 0.0394 0.0114 -0.2711 0.0089 0.4989 -1.0472
|
||
8 N :fxzz 0.0241 0.1023 -0.1994 -0.1622 0.8256 -0.0000 -0.4324
|
||
|
||
Orbital 8
|
||
1 N :px 1.9084
|
||
2 N :px -1.8196
|
||
3 N :px 0.0292
|
||
4 N :dxz -1.5833
|
||
5 N :dxz -0.9867
|
||
6 N :fxxx 0.2574
|
||
7 N :fxyy 0.2574
|
||
8 N :fxzz 1.1491
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.5579 -0.4464 -0.6870 -3.3867 0.2324 0.0000 -2.8108
|
||
2 N :py -0.0807 -0.4360 -1.9467 6.8177 1.4507 -0.0000 11.3909
|
||
3 N :py 1.0775 2.0815 -1.3070 0.9521 0.8965 -0.0000 0.4556
|
||
4 N :dyz 0.0134 -0.0280 0.0829 -0.1260 0.0342 -0.0000 -0.3796
|
||
5 N :dyz -0.0942 -0.5701 2.6066 -1.7883 -2.0410 0.0000 -2.3484
|
||
6 N :fxxy 0.0128 0.0394 0.0114 -0.2711 0.0089 0.4989 -1.0472
|
||
7 N :fyyy 0.0128 0.0394 0.0114 -0.2711 0.0089 -0.1663 -1.0472
|
||
8 N :fyzz 0.0241 0.1023 -0.1994 -0.1622 0.8256 -0.0000 -0.4324
|
||
|
||
Orbital 8
|
||
1 N :py 1.9084
|
||
2 N :py -1.8196
|
||
3 N :py 0.0292
|
||
4 N :dyz -1.5833
|
||
5 N :dyz -0.9867
|
||
6 N :fxxy 0.2574
|
||
7 N :fyyy 0.2574
|
||
8 N :fyzz 1.1491
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0240 -0.6385 0.6389
|
||
2 N :dxy 1.1076 0.8349 0.3184
|
||
3 N :fxyz -0.0566 -0.6310 -1.1088
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:20:05 2019
|
||
Host name : nazare090.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 -15.5968
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5730
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.0187043967766556
|
||
Iter. 1: Coupled cluster CC2 energy : -109.0186557225427322
|
||
Iter. 2: Coupled cluster CC2 energy : -109.0206226110285144
|
||
Iter. 3: Coupled cluster CC2 energy : -109.0208133031686515
|
||
Iter. 4: Coupled cluster CC2 energy : -109.0207797436872283
|
||
Iter. 5: Coupled cluster CC2 energy : -109.0207790963553265
|
||
Iter. 6: Coupled cluster CC2 energy : -109.0207799152684913
|
||
Iter. 7: Coupled cluster CC2 energy : -109.0207798933069796
|
||
Iter. 8: Coupled cluster CC2 energy : -109.0207798650359479
|
||
Iter. 9: Coupled cluster CC2 energy : -109.0207798666172039
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.020779866617
|
||
Final 2-norm of the CC vector function: 1.91385004D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6956586573
|
||
|
||
Total MP2 energy: -109.0187043968
|
||
|
||
Total CC2 energy: -109.0207798666
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7186305278 19.5549313977
|
||
2 0.7785898400 21.1865072784
|
||
3 0.8162228162 22.2105526516
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.302149338790016
|
||
@@ 1 2 -108.242190026610942
|
||
@@ 1 3 -108.204557050453545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7315 %
|
||
|
||
Double Excitation Contribution : 4.2685 %
|
||
|
||
||T1||/||T2|| : 4.7358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.950354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.046598 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.074346 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.047940 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.074346 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.047940 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.048903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.195685
|
||
|
||
Printed all double excitations greater than 0.041321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9716 %
|
||
|
||
Double Excitation Contribution : 3.0284 %
|
||
|
||
||T1||/||T2|| : 5.6587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.202831 |
|
||
| 1 1 | 2 2 | 15 | | 0.479472 |
|
||
| 2 2 | 1 1 | 27 | | -0.232751 |
|
||
| 3 3 | 1 1 | 34 | | -0.232751 |
|
||
| 5 5 | 1 1 | 41 | | 0.766398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.045416 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.052121 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.038653 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.042947 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.042947 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.038087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.196948
|
||
|
||
Printed all double excitations greater than 0.034804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5949 %
|
||
|
||
Double Excitation Contribution : 5.4051 %
|
||
|
||
||T1||/||T2|| : 4.1834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.798562 |
|
||
| 5 5 | 1 1 | 41 | | -0.540300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.069970 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.069970 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.076619 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.076619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.194520
|
||
|
||
Printed all double excitations greater than 0.046498
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6545449714 17.8110746983
|
||
2 0.7263339048 19.7645509494
|
||
3 0.8108022594 22.0630517975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.366234895261115
|
||
@@ 1 2 -108.294445961776134
|
||
@@ 1 3 -108.209977607264747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3047 % / 0.6060 %
|
||
|
||
||T1||/||T2|| : 10.4307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.910214 |
|
||
| 5 5 | 1 1 | 41 | | 0.319653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.019566 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.019566 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028336 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.019302 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028336 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.019302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2923 % / 0.7464 %
|
||
|
||
||T1||/||T2|| : 9.7606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.332361 |
|
||
| 1 1 | 2 2 | 15 | | 0.615905 |
|
||
| 5 5 | 1 1 | 41 | | 0.700481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.020611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198959
|
||
|
||
|
||
Printed all double excitations greater than 0.020384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6877 % / 1.4332 %
|
||
|
||
||T1||/||T2|| : 6.7934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.763751 |
|
||
| 5 5 | 1 1 | 41 | | -0.597875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.029500 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.029878 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.038319 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.029878 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.038319 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.036988 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.036988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.197868
|
||
|
||
|
||
Printed all double excitations greater than 0.029127
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5968440182 16.2409518923
|
||
2 0.7454794682 20.2855282302
|
||
3 0.8337669072 22.6879516539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.423935848432123
|
||
@@ 2 2 -108.275300398403687
|
||
@@ 2 3 -108.187012959396981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8260 %
|
||
|
||
Double Excitation Contribution : 4.1740 %
|
||
|
||
||T1||/||T2|| : 4.7915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.961033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.095971 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.050344 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074906 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047638 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.048849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1098 %
|
||
|
||
Double Excitation Contribution : 3.8902 %
|
||
|
||
||T1||/||T2|| : 4.9704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.974080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.064638 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.047169 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.067497 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.044774 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.068434 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.044723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196071
|
||
|
||
Printed all double excitations greater than 0.039447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0277 %
|
||
|
||
Double Excitation Contribution : 2.9723 %
|
||
|
||
||T1||/||T2|| : 5.7135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.979507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | -0.035044 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070566 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.053053 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.035205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.197005
|
||
|
||
Printed all double excitations greater than 0.034481
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4980490829 13.5526049502
|
||
2 0.7265945570 19.7716436560
|
||
3 0.8200145582 22.3137312012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.522730783718629
|
||
@@ 2 2 -108.294185309595264
|
||
@@ 2 3 -108.200765308408307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 0.6894 %
|
||
|
||
||T1||/||T2|| : 10.3347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.962818 |
|
||
| 6 5 | 2 1 | 32 | | -0.238903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023575 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020240 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023653 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.033580 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021982 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3373 % / 0.8100 %
|
||
|
||
||T1||/||T2|| : 9.2823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.208911 |
|
||
| 2 1 | 1 2 | 8 | | 0.964185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.026127 |
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.022310 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.022266 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.033151 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.032964 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.021588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2808 % / 0.6948 %
|
||
|
||
||T1||/||T2|| : 10.0745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.961722 |
|
||
| 2 1 | 1 2 | 8 | | -0.211553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.024634 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199022
|
||
|
||
|
||
Printed all double excitations greater than 0.019755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5968440182 16.2409518923
|
||
2 0.7454794682 20.2855282302
|
||
3 0.8337669072 22.6879516539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.423935848432123
|
||
@@ 3 2 -108.275300398403672
|
||
@@ 3 3 -108.187012959396981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8260 %
|
||
|
||
Double Excitation Contribution : 4.1740 %
|
||
|
||
||T1||/||T2|| : 4.7915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.961033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074906 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047638 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.095971 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.050344 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.048849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1098 %
|
||
|
||
Double Excitation Contribution : 3.8902 %
|
||
|
||
||T1||/||T2|| : 4.9704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.974080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.064638 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.047169 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.068434 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.044723 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067497 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.044774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196071
|
||
|
||
Printed all double excitations greater than 0.039447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0277 %
|
||
|
||
Double Excitation Contribution : 2.9723 %
|
||
|
||
||T1||/||T2|| : 5.7135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.979507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070566 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.035205 |
|
||
| 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | -0.035044 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.053053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.197005
|
||
|
||
Printed all double excitations greater than 0.034481
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4980490829 13.5526049502
|
||
2 0.7265945570 19.7716436560
|
||
3 0.8200145582 22.3137312012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.522730783718615
|
||
@@ 3 2 -108.294185309595250
|
||
@@ 3 3 -108.200765308408307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 0.6894 %
|
||
|
||
||T1||/||T2|| : 10.3347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.962818 |
|
||
| 7 5 | 2 1 | 32 | | -0.238903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.033580 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021982 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023575 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020240 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023190 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3373 % / 0.8100 %
|
||
|
||
||T1||/||T2|| : 9.2823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.208911 |
|
||
| 3 1 | 1 2 | 8 | | 0.964185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.026127 |
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.022310 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.022266 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.032964 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.021588 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2808 % / 0.6948 %
|
||
|
||
||T1||/||T2|| : 10.0745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.961722 |
|
||
| 3 1 | 1 2 | 8 | | -0.211553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.024634 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199022
|
||
|
||
|
||
Printed all double excitations greater than 0.019755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8789001344 23.9160892407
|
||
2 0.8828365218 24.0232037903
|
||
3 1.2235496079 33.2944784802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.141879732168860
|
||
@@ 4 2 -108.137943344779373
|
||
@@ 4 3 -107.797230258730110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3398 %
|
||
|
||
Double Excitation Contribution : 2.6602 %
|
||
|
||
||T1||/||T2|| : 6.0490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.696604 |
|
||
| 3 2 | 1 1 | 7 | | 0.696604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.042135 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.039405 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.039405 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.042135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197322
|
||
|
||
Printed all double excitations greater than 0.032620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4625 %
|
||
|
||
Double Excitation Contribution : 2.5375 %
|
||
|
||
||T1||/||T2|| : 6.1975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.697057 |
|
||
| 3 2 | 1 1 | 7 | | 0.697057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.036791 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.036791 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.036791 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.036791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197446
|
||
|
||
Printed all double excitations greater than 0.031859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2675 %
|
||
|
||
Double Excitation Contribution : 3.7325 %
|
||
|
||
||T1||/||T2|| : 5.0786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.979589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | -0.040846 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.055081 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.064792 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.042829 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.064792 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.042829 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.044341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.196232
|
||
|
||
Printed all double excitations greater than 0.038639
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8646409250 23.5280764141
|
||
2 0.8840707860 24.0567898279
|
||
3 1.2084136222 32.8826073571
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.156138941608233
|
||
@@ 4 2 -108.136709080572629
|
||
@@ 4 3 -107.812366244460733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1886 % / 0.5618 %
|
||
|
||
||T1||/||T2|| : 11.5001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.702827 |
|
||
| 3 2 | 1 1 | 7 | | 0.702827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006878 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005006 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005203 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007848 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004385 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004759 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005181 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008532 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.005466 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009328 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.004514 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005203 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007848 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004759 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004385 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005006 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006878 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004720 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007319 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009449 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007319 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004720 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008503 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.010562 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005181 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008532 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009328 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.005466 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.004514 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008503 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.010562 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.003629 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.003766 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005404 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003636 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004216 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006380 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.003816 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016964 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004839 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005011 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004345 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005118 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015595 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006852 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.012190 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010038 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011485 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.003924 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005445 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006195 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008384 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005841 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.009400 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.012672 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005422 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.006861 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004909 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003745 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.006852 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.012190 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010038 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011485 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.003924 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004345 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005118 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.003629 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.003766 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005445 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006195 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.009400 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.012672 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005422 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006861 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004909 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003745 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004839 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005011 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005404 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003636 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004216 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006380 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.003816 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015595 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005841 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016964 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008384 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.003486 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008487 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.004281 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.003486 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.003509 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008487 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.004281 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.003509 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004176 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004176 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006856 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.007418 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004597 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.009334 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005592 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.003630 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006856 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.009334 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005592 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.007418 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004597 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.003630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.003465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1952 % / 0.6354 %
|
||
|
||
||T1||/||T2|| : 10.9269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.703152 |
|
||
| 3 2 | 1 1 | 7 | | 0.703152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019957 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.019957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.018227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2806 % / 0.7612 %
|
||
|
||
||T1||/||T2|| : 9.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.990627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.022474 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.022474 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.031791 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021212 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.031791 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021212 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | 0.021962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020413
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6318953425 17.1947469461
|
||
2 0.7061609815 19.2156177812
|
||
3 0.7350475852 20.0016622548
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.388884524086890
|
||
@@ 5 2 -108.314618885134081
|
||
@@ 5 3 -108.285732281368340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8586 %
|
||
|
||
Double Excitation Contribution : 2.1414 %
|
||
|
||
||T1||/||T2|| : 6.7601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.682037 |
|
||
| 7 3 | 1 1 | 37 | | 0.682037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.033836 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
Printed all double excitations greater than 0.029267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7776 %
|
||
|
||
Double Excitation Contribution : 3.2224 %
|
||
|
||
||T1||/||T2|| : 5.4803
|
||
|
||
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 | 45 | | 0.637529 |
|
||
| 5 1 | 1 2 | 15 | | 0.499618 |
|
||
| 6 2 | 1 1 | 29 | | 0.383464 |
|
||
| 7 3 | 1 1 | 37 | | 0.383464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.036608 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.055327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196751
|
||
|
||
Printed all double excitations greater than 0.035902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1730 %
|
||
|
||
Double Excitation Contribution : 4.8270 %
|
||
|
||
||T1||/||T2|| : 4.4403
|
||
|
||
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 | 45 | | -0.510062 |
|
||
| 1 5 | 2 1 | 46 | | 0.205850 |
|
||
| 5 1 | 1 2 | 15 | | 0.783392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.049421 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.056452 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.065642 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.053079 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.053079 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.065642 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.058220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.195113
|
||
|
||
Printed all double excitations greater than 0.043941
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5445378384 14.8176283378
|
||
2 0.5841952889 15.8967624588
|
||
3 0.6755952563 18.3838820890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.476242028207821
|
||
@@ 5 2 -108.436584577756335
|
||
@@ 5 3 -108.345184610337668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1481 % / 0.3323 %
|
||
|
||
||T1||/||T2|| : 14.3928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.663447 |
|
||
| 6 2 | 2 1 | 30 | | -0.216788 |
|
||
| 7 3 | 1 1 | 37 | | 0.663447 |
|
||
| 7 3 | 2 1 | 38 | | -0.216788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003494 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003494 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004620 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009830 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004477 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003622 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003759 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003515 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005824 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003468 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003915 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004074 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004605 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006805 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003597 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004947 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006644 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.002968 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004164 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.002800 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003301 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012091 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003676 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003468 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003915 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004074 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004605 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004947 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006644 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.002968 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004164 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.002800 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003301 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006805 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003597 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003367 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005663 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009830 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008205 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004477 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006014 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003989 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003515 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003755 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003454 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012091 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004620 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003676 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005824 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003622 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003759 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003627 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004176 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003627 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004176 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003993 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003148 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003026 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002848 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.002920 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006187 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006187 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008108 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003503 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008108 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003503 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.002920 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004549 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004220 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003022 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003765 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003060 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.007621 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005447 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003403 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003151 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004850 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005855 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.002978 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.007621 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.002978 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007136 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003060 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003960 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003258 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003993 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003148 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003026 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002848 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008108 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003503 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.002920 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006187 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.002920 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008108 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003503 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004549 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004220 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003022 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006187 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.007621 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.002978 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003060 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003765 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007136 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003060 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005447 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003403 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003151 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004850 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005855 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007621 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.002978 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003960 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003258 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003915 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003915 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005663 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008205 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006014 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003989 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003755 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003454 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199519
|
||
|
||
|
||
Printed all double excitations greater than 0.002772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1309 % / 0.3776 %
|
||
|
||
||T1||/||T2|| : 13.9881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.676278 |
|
||
| 7 3 | 1 1 | 37 | | 0.676278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.002937 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.002937 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004798 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007492 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010011 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003967 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005779 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004537 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007275 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004613 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004126 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004943 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003288 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003917 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003697 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004098 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004176 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.003352 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003853 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005554 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003133 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003564 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005562 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.007465 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003171 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004385 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | -0.003195 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003436 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012631 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003889 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003231 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003697 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004098 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004176 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.003352 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005562 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007465 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003171 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004385 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.003195 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003436 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003853 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005554 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003133 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003564 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003917 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003231 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008998 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007492 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003609 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010011 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004931 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007275 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004123 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004613 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004126 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003967 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012631 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004798 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003889 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004943 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005779 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004537 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003288 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003915 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003915 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004117 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003249 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003074 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002899 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005969 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008176 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003613 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005244 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003342 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004729 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004342 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003116 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003870 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003345 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003022 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004761 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007268 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005359 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004597 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003067 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.002926 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.002862 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004947 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006269 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002997 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003477 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003784 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003238 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004117 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003249 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003074 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002899 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005244 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003342 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005969 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008176 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003613 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004729 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004342 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003116 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003477 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003870 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.003106 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004761 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003345 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003022 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005359 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004597 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.002862 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004947 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006269 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002997 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007268 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003067 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.002926 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003784 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003238 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004123 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004235 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003635 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003542 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003414 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004249 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004123 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004235 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003635 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008998 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003609 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004931 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004123 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003542 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003414 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.199491
|
||
|
||
|
||
Printed all double excitations greater than 0.002852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 0.5030 %
|
||
|
||
||T1||/||T2|| : 11.9071
|
||
|
||
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 | 45 | | 0.557618 |
|
||
| 1 5 | 2 1 | 46 | | 0.253229 |
|
||
| 5 1 | 1 2 | 15 | | 0.758361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.019615 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.019615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5131743753 13.9641850919
|
||
2 0.7852206163 21.3669398795
|
||
3 0.8890649612 24.1926882458
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.507605491357580
|
||
@@ 6 2 -108.235559250326077
|
||
@@ 6 3 -108.131714905454004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2735 %
|
||
|
||
Double Excitation Contribution : 3.7265 %
|
||
|
||
||T1||/||T2|| : 5.0828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.958205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.086691 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.043801 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066704 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.047004 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.046162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0422 %
|
||
|
||
Double Excitation Contribution : 3.9578 %
|
||
|
||
||T1||/||T2|| : 4.9261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.974356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.045613 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.071932 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.071431 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.046085 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.063039 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.049865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.196002
|
||
|
||
Printed all double excitations greater than 0.039788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5727 %
|
||
|
||
Double Excitation Contribution : 3.4273 %
|
||
|
||
||T1||/||T2|| : 5.3083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.976007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.062326 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055394 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.064341 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196543
|
||
|
||
Printed all double excitations greater than 0.037026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4577485341 12.4559712319
|
||
2 0.7758152103 21.1110057643
|
||
3 0.8796574293 23.9366962821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.563031332554019
|
||
@@ 6 2 -108.244964656284807
|
||
@@ 6 3 -108.141122437308468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2495 % / 0.6522 %
|
||
|
||
||T1||/||T2|| : 10.4837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.963591 |
|
||
| 6 1 | 2 2 | 10 | | -0.238848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.021727 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021110 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031913 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.019370 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.021673 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.021649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3065 % / 0.8372 %
|
||
|
||
||T1||/||T2|| : 9.2971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.976315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022150 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.024501 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034853 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.027106 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.034684 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022512 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.024656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3252 % / 0.8013 %
|
||
|
||
||T1||/||T2|| : 9.3686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.974532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.032193 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027367 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.023568 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.029000 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5131743753 13.9641850919
|
||
2 0.7852206163 21.3669398795
|
||
3 0.8890649612 24.1926882458
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.507605491357580
|
||
@@ 7 2 -108.235559250326077
|
||
@@ 7 3 -108.131714905454018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2735 %
|
||
|
||
Double Excitation Contribution : 3.7265 %
|
||
|
||
||T1||/||T2|| : 5.0828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.958205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066704 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.047004 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.086691 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.043801 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.046162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0422 %
|
||
|
||
Double Excitation Contribution : 3.9578 %
|
||
|
||
||T1||/||T2|| : 4.9261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.974356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.046085 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.071431 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.063039 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.071932 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.045613 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.049865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.196002
|
||
|
||
Printed all double excitations greater than 0.039788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5727 %
|
||
|
||
Double Excitation Contribution : 3.4273 %
|
||
|
||
||T1||/||T2|| : 5.3083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.976007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058599 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055394 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.062326 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.064341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196543
|
||
|
||
Printed all double excitations greater than 0.037026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4577485341 12.4559712319
|
||
2 0.7758152103 21.1110057643
|
||
3 0.8796574293 23.9366962821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.563031332554004
|
||
@@ 7 2 -108.244964656284807
|
||
@@ 7 3 -108.141122437308468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2495 % / 0.6522 %
|
||
|
||
||T1||/||T2|| : 10.4837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.963591 |
|
||
| 7 1 | 2 2 | 10 | | -0.238848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.021649 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031913 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.019370 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.021727 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021110 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.021673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3065 % / 0.8372 %
|
||
|
||
||T1||/||T2|| : 9.2971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.976315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022512 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.027106 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.034684 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.024501 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034853 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022150 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.024656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3252 % / 0.8013 %
|
||
|
||
||T1||/||T2|| : 9.3686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.974532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.029000 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025904 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027367 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.032193 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.023568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6191129022 16.8469190498
|
||
2 0.6318951765 17.1947424276
|
||
3 1.1352449494 30.8915864913
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.401666964465804
|
||
@@ 8 2 -108.388884690137914
|
||
@@ 8 3 -107.885534917187726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1662 %
|
||
|
||
Double Excitation Contribution : 1.8338 %
|
||
|
||
||T1||/||T2|| : 7.3164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.678974 |
|
||
| 7 2 | 1 1 | 7 | | 0.678975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008579 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007429 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011539 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007114 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.005970 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016250 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007114 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.005970 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.008648 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.006897 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008220 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009924 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009924 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.006897 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008220 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007924 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008580 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007429 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016250 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007114 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011539 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007114 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.008648 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007924 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008423 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005744 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006619 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006387 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005942 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017200 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007345 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.005427 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013225 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.005627 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.017200 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007345 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.005427 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009863 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009095 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006445 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013225 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.015779 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006121 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009416 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009416 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.006172 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.015779 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006121 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006172 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007900 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008423 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005744 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006619 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006387 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005942 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.005427 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013225 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013225 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.005627 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.017200 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007345 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017200 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007345 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009863 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009095 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.005427 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006446 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009416 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.006172 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009416 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.015779 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006121 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.015779 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006121 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006172 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007900 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.008580 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.023691 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011945 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.005731 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007114 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.010103 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.006257 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.015820 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018419 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007234 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.006871 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007114 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011968 |
|
||
| 7 1 2 1 | 3 6 1 2 | 9 19 | 4810 | -0.005493 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007429 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.008991 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007308 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012389 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009287 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.008648 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011566 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007674 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.005821 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010492 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006822 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.005725 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005518 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.008580 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018418 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007233 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.006872 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007114 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.006258 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.015820 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007429 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.023690 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011945 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.005731 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007114 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012389 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.008991 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007308 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009287 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.008648 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011566 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007674 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.005821 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010492 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006822 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005518 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011968 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.010103 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.005725 |
|
||
| 4 3 5 3 | 1 3 1 1 | 23 36 | 5249 | 0.005493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.198158
|
||
|
||
Printed all double excitations greater than 0.005417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8586 %
|
||
|
||
Double Excitation Contribution : 2.1414 %
|
||
|
||
||T1||/||T2|| : 6.7601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.682039 |
|
||
| 7 2 | 1 1 | 7 | | 0.682034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.033838 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.033839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
Printed all double excitations greater than 0.029267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4751 %
|
||
|
||
Double Excitation Contribution : 3.5249 %
|
||
|
||
||T1||/||T2|| : 5.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.673079 |
|
||
| 7 2 | 2 1 | 8 | | -0.673130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.038864 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.038864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.196444
|
||
|
||
Printed all double excitations greater than 0.037549
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5841960686 15.8967836765
|
||
2 0.6188541938 16.8398792382
|
||
3 1.1169140090 30.3927762279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.436583798021047
|
||
@@ 8 2 -108.401925672788622
|
||
@@ 8 3 -107.903865857635537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1309 % / 0.3776 %
|
||
|
||
||T1||/||T2|| : 13.9883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.676283 |
|
||
| 7 2 | 1 1 | 7 | | 0.676274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004099 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005343 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.002937 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006608 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.002937 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003893 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003188 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004610 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003188 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004123 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004610 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003893 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003915 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004099 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008998 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003608 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006607 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004932 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005343 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003915 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004117 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003249 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003074 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.002899 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008176 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003613 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005244 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003342 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004729 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004343 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003116 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005969 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005359 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.004597 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003067 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.002926 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.002863 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003870 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007268 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004761 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003478 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003414 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004947 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006269 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002997 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003345 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003022 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003784 |
|
||
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003238 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004117 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003249 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003074 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.002898 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005969 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005244 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003342 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008177 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003613 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004728 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004343 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003116 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003870 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.003106 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004761 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003345 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005358 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004597 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.002863 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004948 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006269 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002997 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003478 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003414 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007268 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003022 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003067 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.002926 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003785 |
|
||
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003238 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003697 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004123 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004235 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004177 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.011481 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004563 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003606 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.003351 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005562 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.007465 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008640 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003508 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003263 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003542 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005659 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003635 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003171 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004385 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.003196 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003437 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005778 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004537 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004250 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003853 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005554 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003133 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003564 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004943 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003289 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | 0.002882 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003697 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004123 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004235 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004177 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008997 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008639 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003608 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003508 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004931 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003263 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003542 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.003351 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005561 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.007464 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003635 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.011479 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004563 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005777 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003171 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004385 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.003195 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003436 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004537 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004250 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003853 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005554 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003133 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003564 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004943 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003289 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005659 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004123 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003606 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | 0.002882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.199491
|
||
|
||
|
||
Printed all double excitations greater than 0.002852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1623 % / 0.5090 %
|
||
|
||
||T1||/||T2|| : 12.1639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.682908 |
|
||
| 7 2 | 1 1 | 7 | | -0.682881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016658 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199328
|
||
|
||
|
||
Printed all double excitations greater than 0.016387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2729 % / 0.8343 %
|
||
|
||
||T1||/||T2|| : 9.4506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.673115 |
|
||
| 7 2 | 2 1 | 8 | | 0.673136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.010340 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.013336 |
|
||
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004523 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007497 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008546 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.016843 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008547 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005896 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007497 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004655 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.013336 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.010340 |
|
||
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004523 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007292 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.006782 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009276 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.010321 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.006330 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005710 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.008995 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005709 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004862 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | -0.004281 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006466 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007466 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.008866 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004907 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007562 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.005002 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | 0.004661 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.004822 |
|
||
| 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.005154 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.006329 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009275 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.010322 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004863 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007291 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.008995 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.006782 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | -0.004281 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005291 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006608 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006467 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007465 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007562 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.005000 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.004823 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004662 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.008865 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004907 |
|
||
| 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.005154 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016990 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004727 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014346 |
|
||
| 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004717 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.008268 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.015140 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.009727 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.014462 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.018684 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005295 |
|
||
| 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | 0.004630 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.011558 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.005330 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.006677 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.016266 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007949 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004552 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005613 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.007313 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006226 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.007913 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.009683 |
|
||
| 6 1 3 1 | 6 3 1 2 | 20 16 | (-) 4746 | 0.004318 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004473 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009071 |
|
||
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004789 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005614 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004657 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.018687 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005296 |
|
||
| 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | 0.004630 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.008269 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.015140 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.009729 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.014463 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016993 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004728 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.016267 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.005330 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006678 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007949 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004551 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.007311 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006225 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.007912 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.009681 |
|
||
| 8 3 1 3 | 2 1 1 1 | 2 34 | (-) 5178 | 0.004318 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004473 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009069 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004789 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.016840 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.011556 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005896 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014344 |
|
||
| 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.004209
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.0207798666172039
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0235950221096886
|
||
Iter. 2: Coupled cluster CCSD energy : -109.0288558143846700
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0289015494819864
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0289835083852097
|
||
Iter. 5: Coupled cluster CCSD energy : -109.0289926970317964
|
||
Iter. 6: Coupled cluster CCSD energy : -109.0289946071916773
|
||
Iter. 7: Coupled cluster CCSD energy : -109.0289950409946726
|
||
Iter. 8: Coupled cluster CCSD energy : -109.0289950534245804
|
||
Iter. 9: Coupled cluster CCSD energy : -109.0289950434359980
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.028995043436
|
||
Final 2-norm of the CC vector function: 4.07341421D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6956586573
|
||
|
||
Total RSTAR energy: -109.0207798666
|
||
|
||
Total CCSD energy: -109.0289950434
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7188295482 19.5603470183
|
||
2 0.7726950682 21.0261023792
|
||
3 0.8232820168 22.4026432731
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.310165495208281
|
||
@@ 1 2 -108.256299975188966
|
||
@@ 1 3 -108.205713026605153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7613 %
|
||
|
||
Double Excitation Contribution : 5.2387 %
|
||
|
||
||T1||/||T2|| : 4.2531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.948109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.053396 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.077009 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.051506 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.077009 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.051506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.194691
|
||
|
||
Printed all double excitations greater than 0.045776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4022 %
|
||
|
||
Double Excitation Contribution : 4.5978 %
|
||
|
||
||T1||/||T2|| : 4.5551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.508211 |
|
||
| 2 2 | 1 1 | 27 | | -0.242516 |
|
||
| 3 3 | 1 1 | 34 | | -0.242516 |
|
||
| 5 5 | 1 1 | 41 | | 0.736369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.056194 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.061615 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.042909 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.044472 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.044472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195348
|
||
|
||
Printed all double excitations greater than 0.042885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7744 %
|
||
|
||
Double Excitation Contribution : 6.2256 %
|
||
|
||
||T1||/||T2|| : 3.8811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.768463 |
|
||
| 5 5 | 1 1 | 41 | | -0.574481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.049944 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.070478 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.070478 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.075692 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.075692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.193674
|
||
|
||
Printed all double excitations greater than 0.049902
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6528388530 17.7646488554
|
||
2 0.7246493732 19.7187125112
|
||
3 0.8199612052 22.3122793914
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.376156190465608
|
||
@@ 1 2 -108.304345670252800
|
||
@@ 1 3 -108.209033838257966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2891 % / 0.7940 %
|
||
|
||
||T1||/||T2|| : 9.5564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.901596 |
|
||
| 5 5 | 1 1 | 41 | | 0.339359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.030809 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.021242 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.030809 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.021242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2307 % / 1.0393 %
|
||
|
||
||T1||/||T2|| : 8.8172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.347011 |
|
||
| 1 1 | 2 2 | 15 | | 0.636037 |
|
||
| 5 5 | 1 1 | 41 | | 0.673273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.022682 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.025168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198726
|
||
|
||
|
||
Printed all double excitations greater than 0.022538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4578 % / 1.6033 %
|
||
|
||
||T1||/||T2|| : 6.8933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.737127 |
|
||
| 5 5 | 1 1 | 41 | | -0.606439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.035633 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.038992 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.038992 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.035464 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.035464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028713
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5903690247 16.0647583565
|
||
2 0.7432007229 20.2235204152
|
||
3 0.8275599117 22.5190507148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.438626018746177
|
||
@@ 2 2 -108.285794320565017
|
||
@@ 2 3 -108.201435131707143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4657 %
|
||
|
||
Double Excitation Contribution : 6.5343 %
|
||
|
||
||T1||/||T2|| : 3.7820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.948047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136750 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.062480 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.086792 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.193355
|
||
|
||
Printed all double excitations greater than 0.051125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9444 %
|
||
|
||
Double Excitation Contribution : 5.0556 %
|
||
|
||
||T1||/||T2|| : 4.3336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.968560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.077448 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.071276 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.048272 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.073443 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0294 %
|
||
|
||
Double Excitation Contribution : 3.9706 %
|
||
|
||
||T1||/||T2|| : 4.9178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.975315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070752 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050302 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.040331 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046461 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.044753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195989
|
||
|
||
Printed all double excitations greater than 0.039853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4950272062 13.4703755013
|
||
2 0.7240958976 19.7036516745
|
||
3 0.8127402243 22.1157865055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.533967837272826
|
||
@@ 2 2 -108.304899145835563
|
||
@@ 2 3 -108.216254819165869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1985 % / 1.0068 %
|
||
|
||
||T1||/||T2|| : 9.0536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.960414 |
|
||
| 6 5 | 2 1 | 32 | | -0.242341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.024402 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023034 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043121 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.025958 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.028096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2806 % / 1.0995 %
|
||
|
||
||T1||/||T2|| : 8.4531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.964469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.036642 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035746 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.023535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.023496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 0.9819 %
|
||
|
||
||T1||/||T2|| : 8.8968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.964063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.023908 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025321 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198748
|
||
|
||
|
||
Printed all double excitations greater than 0.022339
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5903690247 16.0647583565
|
||
2 0.7432007229 20.2235204152
|
||
3 0.8275599117 22.5190507148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.438626018746177
|
||
@@ 3 2 -108.285794320564975
|
||
@@ 3 3 -108.201435131707143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4657 %
|
||
|
||
Double Excitation Contribution : 6.5343 %
|
||
|
||
||T1||/||T2|| : 3.7820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.948047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.086792 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051354 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136750 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.062480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.193355
|
||
|
||
Printed all double excitations greater than 0.051125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9444 %
|
||
|
||
Double Excitation Contribution : 5.0556 %
|
||
|
||
||T1||/||T2|| : 4.3336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.968560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.077448 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.073443 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048367 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.071276 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0294 %
|
||
|
||
Double Excitation Contribution : 3.9706 %
|
||
|
||
||T1||/||T2|| : 4.9178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.975315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070752 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.040331 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050302 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046461 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.044753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195989
|
||
|
||
Printed all double excitations greater than 0.039853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4950272062 13.4703755013
|
||
2 0.7240958976 19.7036516745
|
||
3 0.8127402243 22.1157865055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.533967837272826
|
||
@@ 3 2 -108.304899145835520
|
||
@@ 3 3 -108.216254819165869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1985 % / 1.0068 %
|
||
|
||
||T1||/||T2|| : 9.0536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.960414 |
|
||
| 7 5 | 2 1 | 32 | | -0.242341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043121 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.025958 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.024402 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.028096 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2806 % / 1.0995 %
|
||
|
||
||T1||/||T2|| : 8.4531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.964469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.035746 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.023535 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.023496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 0.9819 %
|
||
|
||
||T1||/||T2|| : 8.8968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.964063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.023908 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025321 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198748
|
||
|
||
|
||
Printed all double excitations greater than 0.022339
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8699337343 23.6721010802
|
||
2 0.8733327985 23.7645943222
|
||
3 1.0633952908 28.9364578253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.159061309175200
|
||
@@ 4 2 -108.155662244969221
|
||
@@ 4 3 -107.965599752625778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1090 %
|
||
|
||
Double Excitation Contribution : 3.8910 %
|
||
|
||
||T1||/||T2|| : 4.9699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.692142 |
|
||
| 3 2 | 1 1 | 7 | | 0.692142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043904 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041554 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041554 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196070
|
||
|
||
Printed all double excitations greater than 0.039451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1700 %
|
||
|
||
Double Excitation Contribution : 3.8300 %
|
||
|
||
||T1||/||T2|| : 5.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.692373 |
|
||
| 3 2 | 1 1 | 7 | | 0.692373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011679 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011679 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.016833 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013607 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012028 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009864 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016833 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009864 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012028 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.021834 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.015282 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.032970 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.017147 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016833 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012028 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009864 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013607 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.016833 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012028 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009864 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.015726 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.015726 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.015726 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.015726 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.030763 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.009944 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.021834 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.032970 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.015282 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.017147 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.030763 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.009944 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010388 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010195 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009089 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010388 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037982 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010579 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010388 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010195 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010179 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | -0.007995 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037982 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.029272 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.025021 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010195 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.013783 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.011158 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030621 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.014754 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012606 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010001 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.029272 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.025021 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010195 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010179 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | 0.007995 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009089 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.013783 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030621 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.014754 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012606 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010001 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010579 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010388 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037982 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.011158 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037982 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010001 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010001 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.011018 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.011281 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011024 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009028 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.032585 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.018062 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.011018 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.011281 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008639 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010347 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008357 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008639 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011024 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009028 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.032585 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.018062 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010347 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008357 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008639 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008639 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013877 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013877 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.020026 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.015172 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.011076 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.009528 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.008596 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.022749 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.015172 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.009643 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008423 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.011076 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.009643 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.022749 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.015172 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.009528 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.008596 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.020026 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.015172 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.196133
|
||
|
||
Printed all double excitations greater than 0.007828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7317 %
|
||
|
||
Double Excitation Contribution : 95.2683 %
|
||
|
||
||T1||/||T2|| : 0.2229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.209690 |
|
||
| 8 5 | 1 1 | 21 | | 0.054871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.545639 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.728668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.043505
|
||
|
||
Printed all double excitations greater than 0.195211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8561577143 23.2972365077
|
||
2 0.8745713418 23.7982967997
|
||
3 1.0441185768 28.4119117535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.172837329153069
|
||
@@ 4 2 -108.154423701673267
|
||
@@ 4 3 -107.984876466656019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9431 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1938 % / 0.8631 %
|
||
|
||
||T1||/||T2|| : 9.6757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.701742 |
|
||
| 3 2 | 1 1 | 7 | | 0.701742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005564 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005564 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006872 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005509 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004189 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004891 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008538 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004950 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006056 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005151 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010234 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007427 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015061 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008083 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004891 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008538 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006056 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004950 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005509 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004189 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006872 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004203 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007967 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.008673 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007967 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004203 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.010717 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.015662 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.004642 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004266 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005151 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010234 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.015061 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007427 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008083 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.010717 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.015662 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004266 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004642 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004888 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004335 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005332 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005907 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017268 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004703 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005491 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005630 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004439 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016197 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008019 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.015418 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010407 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012744 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005160 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005516 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007088 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006995 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005515 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010434 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015728 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005450 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007764 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006299 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005007 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008019 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.015418 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010407 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012744 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005160 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005630 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004439 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004888 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005516 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007088 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010434 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015728 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005450 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007764 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006299 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005007 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004703 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005491 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004335 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005332 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005907 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016197 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005515 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017268 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006995 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006178 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005765 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005480 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004423 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.015780 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008750 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006178 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005765 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004369 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004939 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005480 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004423 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015780 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008750 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004939 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004369 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006708 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006708 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006821 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008110 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005055 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006242 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005662 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004736 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.012344 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007735 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004562 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006242 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006821 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.012344 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007735 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.005662 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004736 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008110 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005055 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.004112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2037 % / 0.9695 %
|
||
|
||
||T1||/||T2|| : 9.1783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.701896 |
|
||
| 3 2 | 1 1 | 7 | | 0.701896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008136 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005841 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005841 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007151 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005763 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004410 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007151 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005851 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011186 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007726 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016111 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008660 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007151 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005763 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004410 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007151 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004709 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.009020 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.004752 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004709 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.004752 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004709 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005831 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004709 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012053 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016289 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.004857 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005851 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011186 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.016111 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.007726 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.008660 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012053 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.016289 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004857 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005272 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005174 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005334 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004443 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005272 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006020 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020110 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004630 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005421 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005272 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005174 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005710 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004532 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017809 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007783 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.015621 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010062 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012595 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005174 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005427 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007017 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008062 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005281 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010174 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015724 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005333 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007747 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006397 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005080 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.007783 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.015621 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010062 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.012595 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005174 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005710 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004532 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005334 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005427 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007017 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.010174 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.015724 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005333 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.007747 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006397 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005080 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004630 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005421 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004443 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005272 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006020 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017809 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005281 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020110 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008062 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005080 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005080 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006164 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005903 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005203 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.015744 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.008986 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006164 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.005903 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005049 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005203 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015744 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008986 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005049 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006901 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006901 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007988 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.007079 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.007734 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005364 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005729 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004843 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.014066 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009994 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005301 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.007079 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.005729 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007988 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.014066 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009994 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.004843 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.007734 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005364 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.198823
|
||
|
||
|
||
Printed all double excitations greater than 0.004332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8115 % / 99.1817 %
|
||
|
||
||T1||/||T2|| : 0.0082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.005818 |
|
||
| 3 2 | 1 1 | 7 | | 0.005818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.554291 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.742183 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.203390 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.203390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.001649
|
||
|
||
|
||
Printed all double excitations greater than 0.199993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6237773144 16.9738441641
|
||
2 0.7013980167 19.0860109160
|
||
3 0.7371435024 20.0586950620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.405217729017977
|
||
@@ 5 2 -108.327597026756749
|
||
@@ 5 3 -108.291851541023647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6040 %
|
||
|
||
Double Excitation Contribution : 3.3960 %
|
||
|
||
||T1||/||T2|| : 5.3335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.676861 |
|
||
| 7 3 | 1 1 | 37 | | 0.676861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.060663 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.060663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.196575
|
||
|
||
Printed all double excitations greater than 0.036857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3784 %
|
||
|
||
Double Excitation Contribution : 4.6216 %
|
||
|
||
||T1||/||T2|| : 4.5428
|
||
|
||
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 | 45 | | 0.646701 |
|
||
| 5 1 | 1 2 | 15 | | 0.474808 |
|
||
| 6 2 | 1 1 | 29 | | 0.381384 |
|
||
| 7 3 | 1 1 | 37 | | 0.381384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.066067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.195324
|
||
|
||
Printed all double excitations greater than 0.042996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1725 %
|
||
|
||
Double Excitation Contribution : 5.8275 %
|
||
|
||
||T1||/||T2|| : 4.0200
|
||
|
||
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 | 45 | | -0.479663 |
|
||
| 1 5 | 2 1 | 46 | | 0.261535 |
|
||
| 5 1 | 1 2 | 15 | | 0.781114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.059517 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.063207 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.063837 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.052636 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.052636 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.063837 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.052627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194085
|
||
|
||
Printed all double excitations greater than 0.048280
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5370102748 14.6127929135
|
||
2 0.5785537465 15.7432482823
|
||
3 0.6727592789 18.3067112192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.491984768592857
|
||
@@ 5 2 -108.450441296930435
|
||
@@ 5 3 -108.356235764528236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 0.4450 %
|
||
|
||
||T1||/||T2|| : 12.9646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.662425 |
|
||
| 6 2 | 2 1 | 30 | | -0.219581 |
|
||
| 7 3 | 1 1 | 37 | | 0.662425 |
|
||
| 7 3 | 2 1 | 38 | | -0.219581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004182 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004182 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003853 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009075 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003681 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003764 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004832 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006422 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003445 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003083 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003974 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003702 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.003526 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003362 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008088 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003509 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004536 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006816 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003224 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004752 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003194 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012105 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003411 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003083 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003974 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003702 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.003526 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004536 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006816 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003224 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004752 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003194 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003362 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008088 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003509 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003288 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005485 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009075 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008756 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003681 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005209 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004389 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003740 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003625 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012105 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003853 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003411 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006422 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003764 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004832 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003445 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004207 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004673 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004207 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004673 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003988 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003099 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003526 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003320 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003265 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004009 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008650 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008650 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003793 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003149 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003197 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009486 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004086 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009486 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004086 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004009 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005244 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005495 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004042 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003692 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003149 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003910 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003673 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009694 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004331 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006224 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004435 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003453 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004895 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007700 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003683 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004101 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009694 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004101 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007086 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003673 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005370 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003098 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003988 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003099 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003526 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003320 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003265 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009486 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004086 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004009 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003692 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008650 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003793 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003149 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003197 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004009 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009486 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004086 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005244 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005495 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004042 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008650 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003149 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009694 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004101 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003673 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003910 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007086 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003673 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004331 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006224 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003453 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004895 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007700 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003683 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009694 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004101 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004435 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005370 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003098 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003974 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003974 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005485 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008756 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005209 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004389 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003740 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003625 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199408
|
||
|
||
|
||
Printed all double excitations greater than 0.003076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1172 % / 0.5094 %
|
||
|
||
||T1||/||T2|| : 12.5932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.675120 |
|
||
| 7 3 | 1 1 | 37 | | 0.675120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003901 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006470 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011264 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004483 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006161 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005694 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007380 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005403 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004407 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005354 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003978 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003246 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004236 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003302 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003954 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003905 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004108 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006770 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004970 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008162 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003169 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005127 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003441 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012489 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003294 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003443 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003271 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003302 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003954 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003905 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004970 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008162 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003169 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005127 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003441 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004108 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006770 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003294 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004236 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003271 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007028 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006470 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011264 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004016 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007380 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003655 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005403 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004407 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004483 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012489 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003901 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003443 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005354 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006161 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005694 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003978 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003246 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004066 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004066 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004168 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003168 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003673 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003310 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003362 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003963 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008666 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003851 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003429 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009728 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004323 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005452 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003915 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005298 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005693 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004276 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004140 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003300 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003898 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003317 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003676 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005582 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009484 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004598 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007575 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003307 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005153 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003189 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004931 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007949 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003779 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004041 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003650 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005193 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004168 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003168 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003673 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003310 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003362 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005452 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003915 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004140 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008666 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003851 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003300 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003429 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003963 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009728 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004323 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005298 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005693 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004276 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003650 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003898 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005582 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003317 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003676 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004598 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007575 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003189 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004931 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007949 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003779 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009484 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004041 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003307 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005153 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005193 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004177 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005621 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005849 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003189 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004797 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003517 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006354 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004177 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005621 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005849 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007028 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003189 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004016 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003655 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004797 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003517 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.199372
|
||
|
||
|
||
Printed all double excitations greater than 0.003166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 0.7561 %
|
||
|
||
||T1||/||T2|| : 10.3240
|
||
|
||
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 | 45 | | 0.576560 |
|
||
| 1 5 | 2 1 | 46 | | 0.257890 |
|
||
| 5 1 | 1 2 | 15 | | 0.741568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.020015 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.020015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.199068
|
||
|
||
|
||
Printed all double excitations greater than 0.019282
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5103559695 13.8874923694
|
||
2 0.7825911091 21.2953873499
|
||
3 0.8835252260 24.0419443827
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.518639073956024
|
||
@@ 6 2 -108.246403934303487
|
||
@@ 6 3 -108.145469817479650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8952 %
|
||
|
||
Double Excitation Contribution : 5.1048 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.950469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.113674 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.045216 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.072829 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.055322 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.050675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.194828
|
||
|
||
Printed all double excitations greater than 0.045188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5206 %
|
||
|
||
Double Excitation Contribution : 5.4794 %
|
||
|
||
||T1||/||T2|| : 4.1533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.965487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.050263 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.078925 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.076754 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.050728 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.059939 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.052579 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.058374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194443
|
||
|
||
Printed all double excitations greater than 0.046816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4090 %
|
||
|
||
Double Excitation Contribution : 4.5910 %
|
||
|
||
||T1||/||T2|| : 4.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.968924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048724 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.057209 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048841 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.073169 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.047534 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.060544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195355
|
||
|
||
Printed all double excitations greater than 0.042853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4557662445 12.4020303887
|
||
2 0.7719131141 21.0048243255
|
||
3 0.8742527144 23.7896265073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.573228798945976
|
||
@@ 6 2 -108.257081929299048
|
||
@@ 6 3 -108.154742329067446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2138 % / 0.8816 %
|
||
|
||
||T1||/||T2|| : 9.5021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.961417 |
|
||
| 6 1 | 2 2 | 10 | | -0.243172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.021933 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024352 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.039555 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.023376 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.021526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2058 % / 1.2827 %
|
||
|
||
||T1||/||T2|| : 8.1353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.973020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.024653 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.038893 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.039334 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025082 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.025235 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.034426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.024401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2761 % / 1.1155 %
|
||
|
||
||T1||/||T2|| : 8.4177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.975040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029773 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024706 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.026336 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028355 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.031614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198603
|
||
|
||
|
||
Printed all double excitations greater than 0.023594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5103559695 13.8874923694
|
||
2 0.7825911091 21.2953873499
|
||
3 0.8835252260 24.0419443827
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.518639073956024
|
||
@@ 7 2 -108.246403934303444
|
||
@@ 7 3 -108.145469817479650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8952 %
|
||
|
||
Double Excitation Contribution : 5.1048 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.950469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.072829 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.055322 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.113674 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.045216 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.050675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.194828
|
||
|
||
Printed all double excitations greater than 0.045188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5206 %
|
||
|
||
Double Excitation Contribution : 5.4794 %
|
||
|
||
||T1||/||T2|| : 4.1533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.965487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.050728 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.076754 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.059939 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.078925 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.050263 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.052579 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.058374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194443
|
||
|
||
Printed all double excitations greater than 0.046816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4090 %
|
||
|
||
Double Excitation Contribution : 4.5910 %
|
||
|
||
||T1||/||T2|| : 4.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.968924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048724 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.047534 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.060544 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048841 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.057209 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.073169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195355
|
||
|
||
Printed all double excitations greater than 0.042853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4557662445 12.4020303887
|
||
2 0.7719131141 21.0048243255
|
||
3 0.8742527144 23.7896265073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.573228798945976
|
||
@@ 7 2 -108.257081929299005
|
||
@@ 7 3 -108.154742329067446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2138 % / 0.8816 %
|
||
|
||
||T1||/||T2|| : 9.5021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.961417 |
|
||
| 7 1 | 2 2 | 10 | | -0.243172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.021526 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.039555 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.021933 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024352 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.023376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2058 % / 1.2827 %
|
||
|
||
||T1||/||T2|| : 8.1353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.973020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025082 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.039334 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.038893 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.024653 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.025235 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.034426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.024401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2761 % / 1.1155 %
|
||
|
||
||T1||/||T2|| : 8.4177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.975040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028355 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.031614 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024706 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029773 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.026336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198603
|
||
|
||
|
||
Printed all double excitations greater than 0.023594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6140641724 16.7095361240
|
||
2 0.6237773141 16.9738441552
|
||
3 1.1240191140 30.5861159711
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.414930871064584
|
||
@@ 8 2 -108.405217729343406
|
||
@@ 8 3 -107.904975929408977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5912 %
|
||
|
||
Double Excitation Contribution : 2.4088 %
|
||
|
||
||T1||/||T2|| : 6.3651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.676339 |
|
||
| 7 2 | 1 1 | 7 | | 0.676339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010984 |
|
||
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006210 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011812 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007385 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.010698 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009409 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017393 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009409 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012732 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009349 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008125 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010524 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010524 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009349 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008125 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007870 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010984 |
|
||
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006210 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011812 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017393 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009409 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007385 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.010698 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009409 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012732 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007870 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008295 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006500 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007465 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006350 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006710 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019228 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008599 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007283 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.006371 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.017558 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007905 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006426 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008399 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019228 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008599 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007283 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010196 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011567 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008484 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017558 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006426 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019704 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008314 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011010 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011010 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007461 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.019704 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008314 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007461 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011251 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008295 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006500 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007465 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006350 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006710 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007283 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.017558 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017558 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007905 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006426 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008399 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019228 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008599 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019228 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008599 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010196 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011567 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007283 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008484 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.006371 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006426 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011010 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007461 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011010 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.019704 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008314 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019704 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008314 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007461 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011251 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.010984 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | -0.006210 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022566 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016345 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009409 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006739 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009053 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.017326 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014597 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009650 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009409 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.012810 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.011812 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.010518 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007282 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013325 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011511 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.012732 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013489 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006261 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006674 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010888 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007720 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006407 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006432 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.010984 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | -0.006210 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014597 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009650 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009409 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.017326 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.011812 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022566 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016345 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009409 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006739 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013325 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.010518 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007282 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011511 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.012732 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013489 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006261 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006674 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010888 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007720 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006432 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.012810 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009053 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.197577
|
||
|
||
Printed all double excitations greater than 0.006208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6040 %
|
||
|
||
Double Excitation Contribution : 3.3960 %
|
||
|
||
||T1||/||T2|| : 5.3335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.676861 |
|
||
| 7 2 | 1 1 | 7 | | 0.676861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060663 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.196575
|
||
|
||
Printed all double excitations greater than 0.036857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7875 %
|
||
|
||
Double Excitation Contribution : 6.2125 %
|
||
|
||
||T1||/||T2|| : 3.8854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.662908 |
|
||
| 7 2 | 2 1 | 8 | | -0.662956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.054202 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.050415 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.054198 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.050412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.193688
|
||
|
||
Printed all double excitations greater than 0.049850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5785553622 15.7432922473
|
||
2 0.6096136656 16.5884316746
|
||
3 1.0673111941 29.0430149756
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.450439681245044
|
||
@@ 8 2 -108.419381377824422
|
||
@@ 8 3 -107.961683849287780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1172 % / 0.5093 %
|
||
|
||
||T1||/||T2|| : 12.5940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.675113 |
|
||
| 7 2 | 1 1 | 7 | | 0.675113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003953 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005135 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003798 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006684 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004007 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004324 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004839 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004324 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003655 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004839 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004007 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004066 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003953 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007029 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003798 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006684 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004016 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005135 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004066 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004167 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003168 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003673 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003309 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003362 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009728 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004323 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003964 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004134 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003853 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003427 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005451 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003915 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005299 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005692 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004276 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008666 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003301 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004602 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007569 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003304 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005149 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003188 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003898 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009484 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004043 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005582 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003649 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003517 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004931 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007949 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003780 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003316 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003676 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005194 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004167 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003168 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003673 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003309 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003362 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008666 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003853 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003301 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003427 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005451 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003915 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009728 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004323 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005299 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005692 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003964 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004276 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004134 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003898 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005582 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003316 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004602 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007569 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003188 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004931 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007949 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003780 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003649 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003517 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009484 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004043 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003676 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003304 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005149 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005194 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003301 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004177 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005621 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003904 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.011876 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006091 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004973 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008159 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.007082 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004618 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004796 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006164 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005852 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003168 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005127 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003440 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006157 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005694 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006355 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004105 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006772 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003294 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005355 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003978 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | 0.003259 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003246 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003301 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004177 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005621 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003904 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007029 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.007082 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004618 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004016 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004796 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004973 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008159 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005852 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.011876 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006091 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006157 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003168 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005127 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003440 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005694 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006355 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004105 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006772 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003294 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005355 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003978 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003246 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006164 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003655 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | 0.003259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.199372
|
||
|
||
|
||
Printed all double excitations greater than 0.003166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1449 % / 0.8634 %
|
||
|
||
||T1||/||T2|| : 9.9086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.680667 |
|
||
| 7 2 | 1 1 | 7 | | -0.680666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030980 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.198989
|
||
|
||
|
||
Printed all double excitations greater than 0.020082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8191 % / 87.0073 %
|
||
|
||
||T1||/||T2|| : 0.3723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.309051 |
|
||
| 8 1 | 1 2 | 4 | | -0.128734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.617530 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.617540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
|
||
Printed all single excitations greater than 0.069781
|
||
|
||
|
||
Printed all double excitations greater than 0.187431
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.0289950434359980
|
||
Iter. 1: Coupled cluster CC3 energy : -109.0405528973954858
|
||
Iter. 2: Coupled cluster CC3 energy : -109.0404584770695635
|
||
Iter. 3: Coupled cluster CC3 energy : -109.0407080104401700
|
||
Iter. 4: Coupled cluster CC3 energy : -109.0407106880194590
|
||
Iter. 5: Coupled cluster CC3 energy : -109.0407109037226547
|
||
Iter. 6: Coupled cluster CC3 energy : -109.0407111694971150
|
||
Iter. 7: Coupled cluster CC3 energy : -109.0407113055754280
|
||
Iter. 8: Coupled cluster CC3 energy : -109.0407113114465716
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.040711311447
|
||
Final 2-norm of the CC vector function: 6.59409087D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6956586573
|
||
|
||
Total RSTAR energy: -109.0289950434
|
||
|
||
Total CC3 energy: -109.0407113114
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.823282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7162702203 19.4907041636
|
||
2 0.7706887907 20.9715087901
|
||
3 0.8207227137 22.3330010914
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.324441091116483
|
||
@@ 1 2 -108.270022520744561
|
||
@@ 1 3 -108.219988597782461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2877 %
|
||
|
||
Double Excitation Contribution : 6.7123 %
|
||
|
||
||T1||/||T2|| : 3.7280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.941917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.064057 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.090488 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056450 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.090488 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.193171
|
||
|
||
Printed all double excitations greater than 0.051816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4992 %
|
||
|
||
Double Excitation Contribution : 5.5008 %
|
||
|
||
||T1||/||T2|| : 4.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.510174 |
|
||
| 2 2 | 1 1 | 27 | | -0.243683 |
|
||
| 3 3 | 1 1 | 34 | | -0.243683 |
|
||
| 5 5 | 1 1 | 41 | | 0.731258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.062078 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067711 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.047119 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.052325 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.052325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.194421
|
||
|
||
Printed all double excitations greater than 0.046908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6418 %
|
||
|
||
Double Excitation Contribution : 8.3582 %
|
||
|
||
||T1||/||T2|| : 3.3112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.758770 |
|
||
| 5 5 | 1 1 | 41 | | -0.569613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.060225 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.087319 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.087319 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.089258 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.089258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.191459
|
||
|
||
Printed all double excitations greater than 0.057821
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.820723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716267 19.490620
|
||
2 0.770689 20.971508
|
||
3 0.820720 22.332915
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.219991773643144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2877 %
|
||
|
||
Double Excitation Contribution : 6.7123 %
|
||
|
||
||T1||/||T2|| : 3.7280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.941916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.064057 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.090488 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056450 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.090488 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.193171
|
||
|
||
Printed all double excitations greater than 0.051816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4992 %
|
||
|
||
Double Excitation Contribution : 5.5008 %
|
||
|
||
||T1||/||T2|| : 4.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.510165 |
|
||
| 2 2 | 1 1 | 27 | | -0.243683 |
|
||
| 3 3 | 1 1 | 34 | | -0.243683 |
|
||
| 5 5 | 1 1 | 41 | | 0.731260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.062079 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067710 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.047119 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.052326 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.052326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.194421
|
||
|
||
Printed all double excitations greater than 0.046908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6418 %
|
||
|
||
Double Excitation Contribution : 8.3582 %
|
||
|
||
||T1||/||T2|| : 3.3112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.758778 |
|
||
| 5 5 | 1 1 | 41 | | -0.569603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.060225 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.087318 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.087318 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.089258 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.089258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.191459
|
||
|
||
Printed all double excitations greater than 0.057821
|
||
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= 0.770689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716289 19.491203
|
||
2 0.770715 20.972211
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.269996722287544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3146 %
|
||
|
||
Double Excitation Contribution : 6.6854 %
|
||
|
||
||T1||/||T2|| : 3.7360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.942054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063819 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.090247 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056389 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.090247 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.193199
|
||
|
||
Printed all double excitations greater than 0.051712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5150 %
|
||
|
||
Double Excitation Contribution : 5.4850 %
|
||
|
||
||T1||/||T2|| : 4.1511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.510151 |
|
||
| 2 2 | 1 1 | 27 | | -0.243640 |
|
||
| 3 3 | 1 1 | 34 | | -0.243640 |
|
||
| 5 5 | 1 1 | 41 | | 0.731351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.061947 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067589 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.047027 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.052184 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.052184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.194438
|
||
|
||
Printed all double excitations greater than 0.046840
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.716289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716306 19.491666
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.324405734326277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3433 %
|
||
|
||
Double Excitation Contribution : 6.6567 %
|
||
|
||
||T1||/||T2|| : 3.7447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.942208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063582 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.089983 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056321 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.089983 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.193229
|
||
|
||
Printed all double excitations greater than 0.051601
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.819961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6508999510 17.7118886483
|
||
2 0.7236966444 19.6927874423
|
||
3 0.8176922219 22.2505372151
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.389811360467576
|
||
@@ 1 2 -108.317014667044560
|
||
@@ 1 3 -108.223019089564104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3642 % / 0.9824 %
|
||
|
||
||T1||/||T2|| : 8.5592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.900132 |
|
||
| 5 5 | 1 1 | 41 | | 0.339223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035434 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2888 % / 1.2950 %
|
||
|
||
||T1||/||T2|| : 7.8829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.339128 |
|
||
| 1 1 | 2 2 | 15 | | 0.636034 |
|
||
| 5 5 | 1 1 | 41 | | 0.674913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025776 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.029502 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.025326 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.025326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198410
|
||
|
||
|
||
Printed all double excitations greater than 0.025170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6168 % / 2.1745 %
|
||
|
||
||T1||/||T2|| : 5.9014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.732218 |
|
||
| 5 5 | 1 1 | 41 | | -0.603442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.041316 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.048459 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.048459 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.042068 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.042068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.197189
|
||
|
||
|
||
Printed all double excitations greater than 0.033414
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.817692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650897 17.711814
|
||
2 0.723693 19.692677
|
||
3 0.817682 22.250272
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.223028841485885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3642 % / 0.9825 %
|
||
|
||
||T1||/||T2|| : 8.5591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.900144 |
|
||
| 5 5 | 1 1 | 41 | | 0.339199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035435 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2888 % / 1.2950 %
|
||
|
||
||T1||/||T2|| : 7.8829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.339105 |
|
||
| 1 1 | 2 2 | 15 | | 0.636025 |
|
||
| 5 5 | 1 1 | 41 | | 0.674933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025776 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.029503 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.025325 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.025325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198410
|
||
|
||
|
||
Printed all double excitations greater than 0.025170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6168 % / 2.1745 %
|
||
|
||
||T1||/||T2|| : 5.9014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.732232 |
|
||
| 5 5 | 1 1 | 41 | | -0.603429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.041316 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.048458 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.048458 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.042068 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.042068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.197189
|
||
|
||
|
||
Printed all double excitations greater than 0.033414
|
||
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= 0.723693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650930 17.712712
|
||
2 0.723701 19.692898
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.317010612088197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3618 % / 0.9773 %
|
||
|
||
||T1||/||T2|| : 8.5834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.900277 |
|
||
| 5 5 | 1 1 | 41 | | 0.339029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035303 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2868 % / 1.2867 %
|
||
|
||
||T1||/||T2|| : 7.9089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.339139 |
|
||
| 1 1 | 2 2 | 15 | | 0.635988 |
|
||
| 5 5 | 1 1 | 41 | | 0.675028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025661 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.029336 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.025196 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.025196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198420
|
||
|
||
|
||
Printed all double excitations greater than 0.025088
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.650930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650959 17.713496
|
||
|
||
Converged root to diff. -0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.389752295519486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3601 % / 0.9732 %
|
||
|
||
||T1||/||T2|| : 8.6024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.900346 |
|
||
| 5 5 | 1 1 | 41 | | 0.338952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035200 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5885686928 16.0157688346
|
||
2 0.7414546729 20.1760079772
|
||
3 0.8222732707 22.3751938947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.452142618616065
|
||
@@ 2 2 -108.299256638595665
|
||
@@ 2 3 -108.218438040741873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5957 %
|
||
|
||
Double Excitation Contribution : 8.4043 %
|
||
|
||
||T1||/||T2|| : 3.3013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.938110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.162145 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069879 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.104216 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.191411
|
||
|
||
Printed all double excitations greater than 0.057980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6150 %
|
||
|
||
Double Excitation Contribution : 6.3850 %
|
||
|
||
||T1||/||T2|| : 3.8290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.962156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090503 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082477 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052699 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.085714 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.193510
|
||
|
||
Printed all double excitations greater than 0.050537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0821 %
|
||
|
||
Double Excitation Contribution : 4.9179 %
|
||
|
||
||T1||/||T2|| : 4.3971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.970860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080379 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058627 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.046316 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054513 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195020
|
||
|
||
Printed all double excitations greater than 0.044352
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.822273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588574 16.015910
|
||
2 0.741456 20.176050
|
||
3 0.822279 22.375346
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.218432448393330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5982 %
|
||
|
||
Double Excitation Contribution : 8.4018 %
|
||
|
||
||T1||/||T2|| : 3.3018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.938124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.162117 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069876 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.104186 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.191414
|
||
|
||
Printed all double excitations greater than 0.057972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6173 %
|
||
|
||
Double Excitation Contribution : 6.3827 %
|
||
|
||
||T1||/||T2|| : 3.8298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.962169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090482 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082465 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052694 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.085699 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.193512
|
||
|
||
Printed all double excitations greater than 0.050528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0822 %
|
||
|
||
Double Excitation Contribution : 4.9178 %
|
||
|
||
||T1||/||T2|| : 4.3971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.970859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080378 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058627 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.046316 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054512 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195020
|
||
|
||
Printed all double excitations greater than 0.044352
|
||
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= 0.741456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588642 16.017752
|
||
2 0.741474 20.176533
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.299237354474883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6471 %
|
||
|
||
Double Excitation Contribution : 8.3529 %
|
||
|
||
||T1||/||T2|| : 3.3124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.938398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.161471 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069753 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.103710 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.191465
|
||
|
||
Printed all double excitations greater than 0.057803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6549 %
|
||
|
||
Double Excitation Contribution : 6.3451 %
|
||
|
||
||T1||/||T2|| : 3.8419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.962366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090075 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082168 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052611 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.085364 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.193551
|
||
|
||
Printed all double excitations greater than 0.050379
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588767 16.021172
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588767 16.021170
|
||
|
||
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 -108.451944121496766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7324 %
|
||
|
||
Double Excitation Contribution : 8.2676 %
|
||
|
||
||T1||/||T2|| : 3.3310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.938876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.160338 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069516 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.102918 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.191554
|
||
|
||
Printed all double excitations greater than 0.057507
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.812740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4948574355 13.4657558052
|
||
2 0.7230839703 19.6761157316
|
||
3 0.8083300803 21.9957803837
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.545853875994709
|
||
@@ 2 2 -108.317627341158172
|
||
@@ 2 3 -108.232381231140891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 1.2461 %
|
||
|
||
||T1||/||T2|| : 8.1401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.958762 |
|
||
| 6 5 | 2 1 | 32 | | -0.243295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027889 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.027204 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051294 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029129 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3545 % / 1.3725 %
|
||
|
||
||T1||/||T2|| : 7.5437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.201699 |
|
||
| 2 1 | 1 2 | 8 | | 0.961428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.042140 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198266
|
||
|
||
|
||
Printed all double excitations greater than 0.026282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 1.2299 %
|
||
|
||
||T1||/||T2|| : 7.9270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.962863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.027381 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029507 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.025747 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494853 13.465646
|
||
2 0.723076 19.675888
|
||
3 0.808329 21.995740
|
||
|
||
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 -108.232382724541608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 1.2461 %
|
||
|
||
||T1||/||T2|| : 8.1401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.958762 |
|
||
| 6 5 | 2 1 | 32 | | -0.243295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027889 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.027204 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051294 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029129 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3545 % / 1.3725 %
|
||
|
||
||T1||/||T2|| : 7.5436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.201676 |
|
||
| 2 1 | 1 2 | 8 | | 0.961433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.042140 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198266
|
||
|
||
|
||
Printed all double excitations greater than 0.026282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 1.2299 %
|
||
|
||
||T1||/||T2|| : 7.9270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.962866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.027381 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029507 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.025746 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
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= 0.723076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494905 13.467048
|
||
2 0.723087 19.676195
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.317624434438599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2395 % / 1.2398 %
|
||
|
||
||T1||/||T2|| : 8.1609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.958817 |
|
||
| 6 5 | 2 1 | 32 | | -0.243223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027786 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.027079 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051089 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029075 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3522 % / 1.3648 %
|
||
|
||
||T1||/||T2|| : 7.5658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.201599 |
|
||
| 2 1 | 1 2 | 8 | | 0.961514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026647 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.041991 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198276
|
||
|
||
|
||
Printed all double excitations greater than 0.026207
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.494905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495032 13.470518
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.495032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495033 13.470521
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.545678776321651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2370 % / 1.2244 %
|
||
|
||
||T1||/||T2|| : 8.2113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.958949 |
|
||
| 6 5 | 2 1 | 32 | | -0.243039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027545 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.026814 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.050572 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028924 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198533
|
||
|
||
|
||
Printed all double excitations greater than 0.024178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5885686928 16.0157688346
|
||
2 0.7414546729 20.1760079772
|
||
3 0.8222732707 22.3751938947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.452142618616065
|
||
@@ 3 2 -108.299256638595665
|
||
@@ 3 3 -108.218438040741887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5957 %
|
||
|
||
Double Excitation Contribution : 8.4043 %
|
||
|
||
||T1||/||T2|| : 3.3013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.938110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.104216 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.162145 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069879 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.191411
|
||
|
||
Printed all double excitations greater than 0.057980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6150 %
|
||
|
||
Double Excitation Contribution : 6.3850 %
|
||
|
||
||T1||/||T2|| : 3.8290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.962156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090503 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.085714 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053219 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082477 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.193510
|
||
|
||
Printed all double excitations greater than 0.050537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0821 %
|
||
|
||
Double Excitation Contribution : 4.9179 %
|
||
|
||
||T1||/||T2|| : 4.3971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.970860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080379 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.046316 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058627 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054513 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195020
|
||
|
||
Printed all double excitations greater than 0.044352
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.822273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588574 16.015910
|
||
2 0.741456 20.176050
|
||
3 0.822279 22.375346
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.218432448393330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5982 %
|
||
|
||
Double Excitation Contribution : 8.4018 %
|
||
|
||
||T1||/||T2|| : 3.3018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.938124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.104186 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.162117 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069876 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.191414
|
||
|
||
Printed all double excitations greater than 0.057972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6173 %
|
||
|
||
Double Excitation Contribution : 6.3827 %
|
||
|
||
||T1||/||T2|| : 3.8298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.962169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090482 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.085699 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053214 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082465 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.193512
|
||
|
||
Printed all double excitations greater than 0.050528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0822 %
|
||
|
||
Double Excitation Contribution : 4.9178 %
|
||
|
||
||T1||/||T2|| : 4.3971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.970859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080378 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.046316 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058627 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054512 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195020
|
||
|
||
Printed all double excitations greater than 0.044352
|
||
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= 0.741456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588642 16.017752
|
||
2 0.741474 20.176533
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.299237354474883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6471 %
|
||
|
||
Double Excitation Contribution : 8.3529 %
|
||
|
||
||T1||/||T2|| : 3.3124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.938398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.103710 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.161471 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069753 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.191465
|
||
|
||
Printed all double excitations greater than 0.057803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6549 %
|
||
|
||
Double Excitation Contribution : 6.3451 %
|
||
|
||
||T1||/||T2|| : 3.8419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.962366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090075 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.085364 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053121 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082168 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.193551
|
||
|
||
Printed all double excitations greater than 0.050379
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588767 16.021172
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588767 16.021170
|
||
|
||
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 -108.451944121496751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7324 %
|
||
|
||
Double Excitation Contribution : 8.2676 %
|
||
|
||
||T1||/||T2|| : 3.3310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.938876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.102918 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.160338 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069516 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.191554
|
||
|
||
Printed all double excitations greater than 0.057507
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.812740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4948574355 13.4657558052
|
||
2 0.7230839703 19.6761157316
|
||
3 0.8083300803 21.9957803837
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.545853875994709
|
||
@@ 3 2 -108.317627341158172
|
||
@@ 3 3 -108.232381231140891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 1.2461 %
|
||
|
||
||T1||/||T2|| : 8.1401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.958762 |
|
||
| 7 5 | 2 1 | 32 | | -0.243295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051294 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029129 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027889 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032320 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.027204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3545 % / 1.3725 %
|
||
|
||
||T1||/||T2|| : 7.5437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.201699 |
|
||
| 3 1 | 1 2 | 8 | | 0.961428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041331 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198266
|
||
|
||
|
||
Printed all double excitations greater than 0.026282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 1.2299 %
|
||
|
||
||T1||/||T2|| : 7.9270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.962863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.027381 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029507 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.025747 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494853 13.465646
|
||
2 0.723076 19.675888
|
||
3 0.808329 21.995740
|
||
|
||
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 -108.232382724541623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 1.2461 %
|
||
|
||
||T1||/||T2|| : 8.1401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.958762 |
|
||
| 7 5 | 2 1 | 32 | | -0.243295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051294 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029129 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027889 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032320 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.027204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3545 % / 1.3725 %
|
||
|
||
||T1||/||T2|| : 7.5436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.201676 |
|
||
| 3 1 | 1 2 | 8 | | 0.961433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041332 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198266
|
||
|
||
|
||
Printed all double excitations greater than 0.026282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3366 % / 1.2299 %
|
||
|
||
||T1||/||T2|| : 7.9270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.962866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.027381 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029507 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.025746 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
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= 0.723076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494905 13.467048
|
||
2 0.723087 19.676195
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.317624434438599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2395 % / 1.2398 %
|
||
|
||
||T1||/||T2|| : 8.1609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.958817 |
|
||
| 7 5 | 2 1 | 32 | | -0.243223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051089 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029075 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027786 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032181 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.027079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3522 % / 1.3648 %
|
||
|
||
||T1||/||T2|| : 7.5658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.201599 |
|
||
| 3 1 | 1 2 | 8 | | 0.961514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026647 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041180 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198276
|
||
|
||
|
||
Printed all double excitations greater than 0.026207
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.494905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495032 13.470518
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.495032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495033 13.470521
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.545678776321651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2370 % / 1.2244 %
|
||
|
||
||T1||/||T2|| : 8.2113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.958949 |
|
||
| 7 5 | 2 1 | 32 | | -0.243039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.050572 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028924 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027545 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031870 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.026814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198533
|
||
|
||
|
||
Printed all double excitations greater than 0.024178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.063395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8649829672 23.5373838553
|
||
2 0.8683618696 23.6293284667
|
||
3 0.9655624235 26.2742900841
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.175728344255020
|
||
@@ 4 2 -108.172349441856966
|
||
@@ 4 3 -108.075148887962072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2232 %
|
||
|
||
Double Excitation Contribution : 4.7768 %
|
||
|
||
||T1||/||T2|| : 4.4648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.688969 |
|
||
| 3 2 | 1 1 | 7 | | 0.688969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048981 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047187 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047187 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195165
|
||
|
||
Printed all double excitations greater than 0.043712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2179 %
|
||
|
||
Double Excitation Contribution : 4.7821 %
|
||
|
||
||T1||/||T2|| : 4.4622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.688957 |
|
||
| 3 2 | 1 1 | 7 | | 0.688957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011764 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011764 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017857 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015539 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012578 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009924 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017857 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009924 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012578 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023379 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016061 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039924 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019950 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017857 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012578 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009924 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015539 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017857 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012578 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009924 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016963 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.016963 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.016963 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.016963 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.037375 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011550 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023379 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039924 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016061 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019950 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.037375 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011550 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010986 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010950 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009344 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010986 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043452 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010910 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010986 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010950 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010230 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043452 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.033373 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.029128 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010950 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.014346 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.012000 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.034649 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.015919 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013423 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010541 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.033373 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.029128 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010950 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010230 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009344 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.014346 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.034649 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.015919 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013423 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010541 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010910 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010986 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043452 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.012000 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043452 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010541 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010541 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.012996 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.012467 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011568 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009437 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.040309 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.021282 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.012996 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.012467 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008979 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010895 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008812 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008979 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011568 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009437 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.040309 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.021282 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010895 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008812 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008979 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008979 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013980 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013980 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.022329 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016143 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013569 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.010693 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.010027 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.025805 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016143 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.011328 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008948 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013569 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.011328 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.025805 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016143 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.010693 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010027 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.022329 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016143 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.195159
|
||
|
||
Printed all double excitations greater than 0.008747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7652 %
|
||
|
||
Double Excitation Contribution : 98.2348 %
|
||
|
||
||T1||/||T2|| : 0.1340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.123966 |
|
||
| 8 5 | 1 1 | 21 | | 0.044650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.518180 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.767136 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.199981 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.199981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.026572
|
||
|
||
Printed all double excitations greater than 0.198227
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.965562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865156 23.542080
|
||
2 0.868536 23.634073
|
||
3 0.968164 26.345077
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.968164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865152 23.541989
|
||
2 0.868533 23.633981
|
||
3 0.968097 26.343257
|
||
|
||
Converged root to diff. 0.000067 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.072614385370372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2537 %
|
||
|
||
Double Excitation Contribution : 4.7463 %
|
||
|
||
||T1||/||T2|| : 4.4798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.689078 |
|
||
| 3 2 | 1 1 | 7 | | 0.689078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048805 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047014 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047014 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195196
|
||
|
||
Printed all double excitations greater than 0.043572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2515 %
|
||
|
||
Double Excitation Contribution : 4.7485 %
|
||
|
||
||T1||/||T2|| : 4.4788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.689078 |
|
||
| 3 2 | 1 1 | 7 | | 0.689078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011763 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011763 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017836 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015480 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012564 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009925 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017836 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009925 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012564 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023341 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016047 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039601 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019847 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017836 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012564 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009925 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015480 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017836 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012564 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009925 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016934 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.016934 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.016934 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.016934 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.037136 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011510 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023341 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039601 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016047 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019847 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.037136 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011510 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010974 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010926 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009336 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010974 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043284 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010912 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010974 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010926 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010229 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043284 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.033221 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.028987 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010926 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.014341 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.011991 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.034505 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.015887 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013402 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010524 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.033221 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.028987 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010926 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010229 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009336 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.014341 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.034505 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.015887 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013402 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010524 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010912 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010974 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043284 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.011991 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043284 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010524 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010524 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.012946 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.012436 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011558 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009430 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.039978 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.021170 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.012946 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.012436 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008971 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010886 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008801 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008971 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011558 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009430 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.039978 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.021170 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010886 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008801 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008971 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008971 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013978 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013978 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.022281 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016131 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013487 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.010662 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.009987 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.025737 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016131 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.011293 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008941 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013487 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.011293 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.025737 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016131 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.010662 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009987 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.022281 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016131 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.195194
|
||
|
||
Printed all double excitations greater than 0.008716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8047 %
|
||
|
||
Double Excitation Contribution : 98.1953 %
|
||
|
||
||T1||/||T2|| : 0.1356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.125425 |
|
||
| 8 5 | 1 1 | 21 | | 0.044987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.519718 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.765487 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.200216 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.200216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.026868
|
||
|
||
Printed all double excitations greater than 0.198187
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.868533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865320 23.546549
|
||
2 0.868702 23.638575
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.868702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865320 23.546544
|
||
2 0.868701 23.638570
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.172009830755968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2819 %
|
||
|
||
Double Excitation Contribution : 4.7181 %
|
||
|
||
||T1||/||T2|| : 4.4939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.689179 |
|
||
| 3 2 | 1 1 | 7 | | 0.689179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048645 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046856 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046856 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195225
|
||
|
||
Printed all double excitations greater than 0.043442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2825 %
|
||
|
||
Double Excitation Contribution : 4.7175 %
|
||
|
||
||T1||/||T2|| : 4.4942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.689189 |
|
||
| 3 2 | 1 1 | 7 | | 0.689189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011762 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011762 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017816 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015423 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012550 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009925 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017816 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009925 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012550 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023304 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016033 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039320 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019756 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017816 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012550 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009925 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015423 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017816 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012550 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009925 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016908 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.016908 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.016908 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.016908 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.036918 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011473 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023304 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039320 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016033 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019756 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.036918 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011473 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010963 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010905 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009330 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010963 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043129 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010911 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010963 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010905 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010228 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043129 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.033079 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.028855 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010905 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.014335 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.011981 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.034371 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.015859 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013382 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010510 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.033079 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.028855 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010905 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010228 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009330 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.014335 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.034371 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.015859 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013382 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010510 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010911 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010963 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043129 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.011981 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043129 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010510 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010510 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.012893 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.012408 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011548 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009423 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.039671 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.021064 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.012893 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.012408 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008966 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010877 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008792 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008966 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011548 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009423 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.039671 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.021064 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010877 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008792 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008966 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008966 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013978 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013978 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.022229 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016118 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013410 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.010637 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.009948 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.025665 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016118 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.011253 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008932 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013410 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.011253 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.025665 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016118 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.010637 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009948 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.022229 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016118 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.195226
|
||
|
||
Printed all double excitations greater than 0.008688
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.865320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.865324 23.546656
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.175387592749786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2819 %
|
||
|
||
Double Excitation Contribution : 4.7181 %
|
||
|
||
||T1||/||T2|| : 4.4939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.689179 |
|
||
| 3 2 | 1 1 | 7 | | 0.689179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048645 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046856 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046856 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195225
|
||
|
||
Printed all double excitations greater than 0.043442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.044119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8517459409 23.1771860470
|
||
2 0.8697539853 23.6672098623
|
||
3 0.9427720476 25.6541324103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.188965370552040
|
||
@@ 4 2 -108.170957326139003
|
||
@@ 4 3 -108.097939263822397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2435 % / 1.0845 %
|
||
|
||
||T1||/||T2|| : 8.6199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700824 |
|
||
| 3 2 | 1 1 | 7 | | 0.700824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005610 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005610 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007306 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006765 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004891 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005198 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009090 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004996 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006362 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005635 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011002 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007832 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018024 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009306 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005198 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009090 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006362 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004996 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006765 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004891 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007306 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008743 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009562 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008743 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013333 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.019065 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005608 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005250 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005635 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011002 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018024 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007832 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009306 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013333 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.019065 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005250 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005608 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005062 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004876 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005663 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006136 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019981 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004920 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005663 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005689 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004787 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018641 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009019 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017604 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012413 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014757 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005546 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005751 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007388 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007480 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005913 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012142 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017739 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006083 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008364 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006729 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005289 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.009019 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017604 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012413 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014757 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005546 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005689 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004787 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005062 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005751 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007388 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012142 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017739 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006083 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008364 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006729 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005289 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004920 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005663 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004876 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005663 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006136 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018641 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005913 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019981 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007480 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007303 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006296 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005782 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004652 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019119 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010154 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007303 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006296 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005209 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005782 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004652 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019119 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010154 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005209 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006776 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006776 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007722 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008737 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005281 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007640 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007030 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005423 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013970 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008289 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004849 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007640 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007722 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013970 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008289 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007030 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005423 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008737 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005281 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.004610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2589 % / 1.2238 %
|
||
|
||
||T1||/||T2|| : 8.1512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.700813 |
|
||
| 3 2 | 1 1 | 7 | | 0.700813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008432 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004879 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005886 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005886 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007553 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007123 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005129 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007553 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006421 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012017 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008171 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019481 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009972 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007553 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007123 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005129 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007553 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005040 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010744 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005507 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005040 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005507 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.005040 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.006237 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005040 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014989 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.020030 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005885 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005200 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006421 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.012017 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019481 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008171 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009972 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014989 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020030 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005200 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005885 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005638 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005608 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005451 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004989 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005638 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006243 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.022733 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005587 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005638 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005608 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005783 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004909 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020438 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008871 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017833 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012156 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014706 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005608 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005676 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007322 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008632 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005691 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011964 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017797 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005983 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008335 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006838 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005372 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008871 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017833 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012156 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014706 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005608 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005783 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004909 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005451 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005676 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007322 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011964 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.017797 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005983 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008335 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006838 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005372 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005587 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004989 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005638 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006243 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020438 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005691 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.022733 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008632 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005372 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005372 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.005003 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007447 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006593 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005575 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019522 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.010561 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.007447 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006593 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005340 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005575 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019522 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010561 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005340 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007018 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007018 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009040 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008068 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008308 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005419 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007158 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005421 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005565 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015863 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010670 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005641 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.008068 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007158 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.009040 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015863 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010670 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005421 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005565 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.008308 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005419 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198512
|
||
|
||
|
||
Printed all double excitations greater than 0.004871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8024 % / 99.1501 %
|
||
|
||
||T1||/||T2|| : 0.0218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.015386 |
|
||
| 3 2 | 1 1 | 7 | | 0.015386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.515629 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.768774 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.209419 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.209419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.004358
|
||
|
||
|
||
Printed all double excitations greater than 0.199953
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.942772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.851905 23.181512
|
||
2 0.869931 23.672033
|
||
3 0.945521 25.728937
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.945521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.851905 23.181502
|
||
2 0.869931 23.672024
|
||
3 0.945449 25.726973
|
||
|
||
Converged root to diff. 0.000072 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.095262409712745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2417 % / 1.0767 %
|
||
|
||
||T1||/||T2|| : 8.6516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700857 |
|
||
| 3 2 | 1 1 | 7 | | 0.700857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005613 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005613 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007298 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006719 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004866 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005192 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009077 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004996 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006351 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005620 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010978 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007822 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017895 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009267 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005192 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009077 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006351 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004996 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006719 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004866 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007298 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008718 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009533 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008718 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013231 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.018957 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005588 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005215 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005620 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010978 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017895 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007822 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009267 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013231 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018957 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005215 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005588 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005056 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004858 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005655 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006133 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019884 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004918 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005665 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005690 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004783 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018553 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008973 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017521 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012339 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014686 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005534 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005749 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007386 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007478 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005910 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012075 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017667 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006057 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008345 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006718 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005279 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008973 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017521 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012339 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014686 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005534 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005690 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004783 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005056 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005749 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007386 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012075 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017667 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006057 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008345 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006718 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005279 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004918 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005665 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004858 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005655 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006133 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018553 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005910 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019884 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007478 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007276 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006284 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005772 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004645 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018987 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010113 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007276 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006284 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005204 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005772 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004645 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018987 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010113 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005204 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006778 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006778 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007695 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008708 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005276 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007596 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006990 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005405 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013937 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008284 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004845 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007596 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007695 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013937 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008284 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006990 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005405 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008708 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005276 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.004593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2569 % / 1.2144 %
|
||
|
||
||T1||/||T2|| : 8.1833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.700853 |
|
||
| 3 2 | 1 1 | 7 | | 0.700853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008433 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004859 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005890 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005890 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007545 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007071 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005102 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007545 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006405 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011992 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008160 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019340 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009928 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007545 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007071 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005102 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007545 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005029 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010682 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005477 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005029 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005477 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.005029 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.006227 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005029 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014887 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.019908 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005863 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005164 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006405 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011992 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019340 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008160 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009928 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014887 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.019908 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005164 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005863 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005630 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005593 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005447 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004974 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005630 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006241 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.022633 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005588 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005630 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005593 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005783 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004903 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020346 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008821 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017743 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012075 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014627 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005593 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005675 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007319 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008627 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005685 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011888 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017716 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005959 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008317 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006826 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005363 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008821 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017743 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012075 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014627 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005593 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005783 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004903 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005447 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005675 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007319 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011888 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.017716 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005959 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008317 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006826 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005363 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005588 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004974 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005630 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006241 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020346 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005685 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.022633 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008627 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005363 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005363 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007411 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006577 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005560 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019362 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.010507 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.007411 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006577 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005333 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005560 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019362 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010507 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005333 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007017 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007017 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009013 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008048 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008293 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005419 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007114 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005388 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005547 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015822 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010659 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005635 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.008048 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007114 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.009013 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015822 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010659 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005388 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005547 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.008293 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005419 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198523
|
||
|
||
|
||
Printed all double excitations greater than 0.004852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8025 % / 99.1545 %
|
||
|
||
||T1||/||T2|| : 0.0207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.014635 |
|
||
| 3 2 | 1 1 | 7 | | 0.014635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.517357 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.767271 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.209643 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.209643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.004146
|
||
|
||
|
||
Printed all double excitations greater than 0.199957
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.869931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.852019 23.184603
|
||
2 0.870058 23.675474
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.870058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.852018 23.184603
|
||
2 0.870058 23.675473
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.170653659812075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2404 % / 1.0712 %
|
||
|
||
||T1||/||T2|| : 8.6744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700880 |
|
||
| 3 2 | 1 1 | 7 | | 0.700880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005611 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005611 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007290 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006686 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004850 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005187 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009068 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004995 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006345 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005610 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010965 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007817 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017801 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009235 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005187 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009068 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006345 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004995 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006686 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004850 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007290 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008706 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009519 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008706 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013158 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.018873 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005569 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005190 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005610 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010965 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017801 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007817 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009235 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013158 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018873 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005190 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005569 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005053 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004848 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005650 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006130 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019827 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004917 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005664 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005688 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004779 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018500 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008943 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017463 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012289 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014638 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005526 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005747 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007383 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007472 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005906 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012028 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017617 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006045 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008334 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006710 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005273 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008943 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017463 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012289 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014638 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005526 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005688 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004779 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005053 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005747 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007383 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012028 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017617 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006045 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008334 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006710 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005273 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004917 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005664 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004848 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005650 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006130 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018500 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005906 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019827 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007472 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007252 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006275 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005769 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004642 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018886 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010077 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007252 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006275 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005200 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005769 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004642 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018886 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010077 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005200 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006777 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006777 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007678 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008695 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005273 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007560 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006953 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005391 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013912 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008278 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004842 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007560 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007678 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013912 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008278 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006953 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005391 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008695 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005273 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198684
|
||
|
||
|
||
Printed all double excitations greater than 0.004581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2555 % / 1.2079 %
|
||
|
||
||T1||/||T2|| : 8.2058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.700881 |
|
||
| 3 2 | 1 1 | 7 | | 0.700881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008429 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004847 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005888 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005888 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007539 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007035 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005086 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007539 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006393 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011977 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008154 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019234 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009893 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007539 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007035 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005086 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007539 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005025 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010640 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005459 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005025 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005459 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.005025 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.006222 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005025 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014806 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.019808 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005841 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005135 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006393 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011977 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019234 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008154 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009893 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014806 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.019808 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005135 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005841 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005624 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005584 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005444 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004964 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005624 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006238 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.022570 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004848 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005588 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005624 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005584 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005781 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004899 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020290 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008788 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017684 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012022 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014576 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005584 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005673 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007316 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008619 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005681 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011839 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017664 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005946 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008307 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006818 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005357 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008788 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017684 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012022 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014576 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005584 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005781 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004899 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005444 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005673 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007316 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011839 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.017664 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005946 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008307 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006818 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005357 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004848 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005588 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004964 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005624 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006238 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020290 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005681 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.022570 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008619 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005357 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005357 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007382 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006564 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005555 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019245 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.010464 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.007382 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006564 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005329 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005555 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019245 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010464 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005329 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007015 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007015 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008994 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008030 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008283 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005421 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007081 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005360 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005531 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015790 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010651 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005631 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.008030 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007081 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.008994 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015790 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010651 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005360 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005531 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.008283 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005421 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.004839
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.852018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.852045 23.185337
|
||
|
||
Converged root to diff. -0.000027 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.188665845071242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 1.0701 %
|
||
|
||
||T1||/||T2|| : 8.6787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700885 |
|
||
| 3 2 | 1 1 | 7 | | 0.700885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005611 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005611 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007287 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006682 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004848 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005184 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009065 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004995 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006344 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005608 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010963 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007816 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017785 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009229 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005184 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009065 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006344 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004995 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006682 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004848 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007287 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008703 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009516 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008703 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013144 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.018856 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005564 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005186 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005608 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010963 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017785 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007816 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009229 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013144 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018856 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005186 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005564 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005053 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004845 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005649 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006128 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019818 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004916 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005663 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005687 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004777 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018491 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008939 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017454 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012282 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014630 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005524 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005746 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007382 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007467 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005904 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012021 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017609 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006042 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008332 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006708 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005272 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008939 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017454 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012282 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014630 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005524 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005687 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004777 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005053 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005746 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007382 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012021 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017609 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006042 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008332 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006708 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005272 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004916 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005663 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004845 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005649 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006128 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018491 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005904 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019818 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007467 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007246 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006273 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005768 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004642 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018867 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010070 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007246 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006273 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005200 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005768 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004642 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018867 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010070 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005200 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006777 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006777 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007674 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008693 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005273 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007553 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006944 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005388 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013906 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008277 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004841 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007553 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007674 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013906 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008277 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006944 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005388 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008693 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005273 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.004579
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.737144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6199079262 16.8685527553
|
||
2 0.6983841488 19.0039994003
|
||
3 0.7342762358 19.9806727682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.420803385222683
|
||
@@ 5 2 -108.342327162604860
|
||
@@ 5 3 -108.306435075660531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9707 %
|
||
|
||
Double Excitation Contribution : 4.0293 %
|
||
|
||
||T1||/||T2|| : 4.8804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.674997 |
|
||
| 7 3 | 1 1 | 37 | | 0.674997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072431 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.195929
|
||
|
||
Printed all double excitations greater than 0.040146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4972 %
|
||
|
||
Double Excitation Contribution : 5.5028 %
|
||
|
||
||T1||/||T2|| : 4.1440
|
||
|
||
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 | 45 | | 0.628061 |
|
||
| 5 1 | 1 2 | 15 | | 0.470631 |
|
||
| 6 2 | 1 1 | 29 | | 0.393462 |
|
||
| 7 3 | 1 1 | 37 | | 0.393462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.072766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.194419
|
||
|
||
Printed all double excitations greater than 0.046916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6028 %
|
||
|
||
Double Excitation Contribution : 7.3972 %
|
||
|
||
||T1||/||T2|| : 3.5382
|
||
|
||
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 | 45 | | -0.457590 |
|
||
| 1 5 | 2 1 | 46 | | 0.253307 |
|
||
| 5 1 | 1 2 | 15 | | 0.783994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.066439 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.071067 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.076042 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.062073 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.062073 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.076042 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.061948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.192461
|
||
|
||
Printed all double excitations greater than 0.054396
|
||
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= 0.734276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619913 16.868703
|
||
2 0.698387 19.004068
|
||
3 0.734279 19.980740
|
||
|
||
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 -108.306432611176632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9707 %
|
||
|
||
Double Excitation Contribution : 4.0293 %
|
||
|
||
||T1||/||T2|| : 4.8804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.674997 |
|
||
| 7 3 | 1 1 | 37 | | 0.674997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072431 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.195929
|
||
|
||
Printed all double excitations greater than 0.040146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4973 %
|
||
|
||
Double Excitation Contribution : 5.5027 %
|
||
|
||
||T1||/||T2|| : 4.1440
|
||
|
||
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 | 45 | | 0.628042 |
|
||
| 5 1 | 1 2 | 15 | | 0.470663 |
|
||
| 6 2 | 1 1 | 29 | | 0.393456 |
|
||
| 7 3 | 1 1 | 37 | | 0.393456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.072761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.194419
|
||
|
||
Printed all double excitations greater than 0.046916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6041 %
|
||
|
||
Double Excitation Contribution : 7.3959 %
|
||
|
||
||T1||/||T2|| : 3.5385
|
||
|
||
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 | 45 | | -0.457623 |
|
||
| 1 5 | 2 1 | 46 | | 0.253297 |
|
||
| 5 1 | 1 2 | 15 | | 0.783982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.066430 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.071058 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.076031 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.062064 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.062064 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.076031 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.061943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.192462
|
||
|
||
Printed all double excitations greater than 0.054391
|
||
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= 0.698387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619991 16.870809
|
||
2 0.698433 19.005323
|
||
|
||
Converged root to diff. -0.000046 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.342278518682974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9790 %
|
||
|
||
Double Excitation Contribution : 4.0210 %
|
||
|
||
||T1||/||T2|| : 4.8856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.675029 |
|
||
| 7 3 | 1 1 | 37 | | 0.675029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072266 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.195938
|
||
|
||
Printed all double excitations greater than 0.040105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5095 %
|
||
|
||
Double Excitation Contribution : 5.4905 %
|
||
|
||
||T1||/||T2|| : 4.1489
|
||
|
||
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 | 45 | | 0.628195 |
|
||
| 5 1 | 1 2 | 15 | | 0.470750 |
|
||
| 6 2 | 1 1 | 29 | | 0.393362 |
|
||
| 7 3 | 1 1 | 37 | | 0.393362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.072637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.194432
|
||
|
||
Printed all double excitations greater than 0.046864
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620154 16.875242
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620153 16.875234
|
||
|
||
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 -108.420557842230835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9955 %
|
||
|
||
Double Excitation Contribution : 4.0045 %
|
||
|
||
||T1||/||T2|| : 4.8961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.675087 |
|
||
| 7 3 | 1 1 | 37 | | 0.675087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.071926 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.071926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.195955
|
||
|
||
Printed all double excitations greater than 0.040022
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.672759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5365193300 14.5994336250
|
||
2 0.5772458964 15.7076598712
|
||
3 0.6709638101 18.2578540290
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.504191981436747
|
||
@@ 5 2 -108.463465415022625
|
||
@@ 5 3 -108.369747501296800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.5037 %
|
||
|
||
||T1||/||T2|| : 12.1945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.663581 |
|
||
| 6 2 | 2 1 | 30 | | -0.217524 |
|
||
| 7 3 | 1 1 | 37 | | 0.663581 |
|
||
| 7 3 | 2 1 | 38 | | -0.217524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004369 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004369 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004151 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010554 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003987 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004483 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005064 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006800 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003610 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003447 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004205 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003906 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004033 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003740 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008781 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003700 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005591 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008103 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003461 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005110 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003321 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013681 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003447 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004205 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003906 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004033 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005591 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008103 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003461 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005110 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003321 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003740 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008781 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003700 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003399 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006837 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010554 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009027 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003987 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005558 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004493 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003843 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003526 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013681 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004151 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006800 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004483 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005064 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003610 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004373 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004771 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004373 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004771 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004196 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003590 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003467 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004178 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009256 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009256 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004192 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003360 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003504 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010054 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004148 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010054 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004148 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004178 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005780 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005869 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004180 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004196 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003360 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004013 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003741 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010199 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005043 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007056 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004861 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003665 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005254 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008212 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003914 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004274 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010199 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004274 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007391 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003741 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005562 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003271 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004196 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003590 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003467 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010054 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004148 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004178 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004196 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009256 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004192 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003360 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003504 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004178 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010054 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004148 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005780 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005869 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004180 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009256 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003360 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010199 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004274 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003741 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004013 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007391 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003741 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005043 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007056 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003665 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005254 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008212 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003914 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010199 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004274 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004861 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005562 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003271 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004205 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004205 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006837 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009027 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005558 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004493 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003843 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003526 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.5701 %
|
||
|
||
||T1||/||T2|| : 11.8640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.675460 |
|
||
| 7 3 | 1 1 | 37 | | 0.675460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004208 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008073 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011585 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004364 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007052 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005990 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007770 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005498 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004477 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005744 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004153 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004341 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003656 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004172 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004068 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004547 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007364 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006105 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009590 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003420 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005473 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003632 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014140 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003512 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003373 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003656 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004172 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004068 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006105 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009590 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003420 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005473 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003632 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004547 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007364 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004341 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003373 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008373 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008073 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011585 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004335 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007770 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003809 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005498 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004477 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004364 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014140 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004208 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003512 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005744 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007052 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005990 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004153 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004172 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004172 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004360 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003731 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003432 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003381 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004100 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009238 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004253 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003848 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010277 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004369 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005778 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003940 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005690 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006025 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004415 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004600 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003475 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004009 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003450 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003740 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005792 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009990 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005386 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008443 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003619 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005560 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003389 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005241 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008471 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004009 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004209 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003758 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005391 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004360 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003731 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003432 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003381 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005778 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003940 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004600 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009238 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004253 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003475 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003848 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004100 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010277 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004369 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005690 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006025 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004415 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003758 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004009 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005792 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003450 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003740 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005386 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008443 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003389 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005241 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008471 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.004009 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009990 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004209 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003619 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005560 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005391 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004415 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005954 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003369 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006286 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003493 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004823 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003750 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006686 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004415 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005954 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003369 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006286 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008373 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003493 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004335 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003809 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004823 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003750 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.003360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2109 % / 0.9193 %
|
||
|
||
||T1||/||T2|| : 9.3533
|
||
|
||
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 | 45 | | 0.569273 |
|
||
| 1 5 | 2 1 | 46 | | 0.258904 |
|
||
| 5 1 | 1 2 | 15 | | 0.745685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.022884 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.022884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021262
|
||
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= 0.670964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536520 14.599451
|
||
2 0.577247 15.707690
|
||
3 0.670963 18.257825
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.369748585391861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.5037 %
|
||
|
||
||T1||/||T2|| : 12.1945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.663581 |
|
||
| 6 2 | 2 1 | 30 | | -0.217525 |
|
||
| 7 3 | 1 1 | 37 | | 0.663581 |
|
||
| 7 3 | 2 1 | 38 | | -0.217525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004369 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004369 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004151 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010554 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003987 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004483 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005064 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006800 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003610 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003447 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004205 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003906 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004033 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003740 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008781 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003700 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005591 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008103 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003461 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005110 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003321 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013681 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003447 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004205 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003906 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004033 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005591 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008103 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003461 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005110 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003321 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003740 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008781 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003700 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003399 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006837 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010554 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009027 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003987 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005558 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004493 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003843 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003526 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013681 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004151 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006800 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004483 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005064 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003610 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004373 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004771 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004373 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004771 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004196 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003590 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003467 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004178 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009256 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009256 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004192 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003360 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003504 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010054 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004148 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010054 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004148 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004178 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005780 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005869 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004180 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004196 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003360 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004013 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003741 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010199 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005043 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007056 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004861 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003665 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005254 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008212 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003914 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004274 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010199 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004274 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007391 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003741 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005562 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003271 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004196 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003590 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003467 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010054 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004148 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004178 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004196 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009256 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004192 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003360 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003504 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004178 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010054 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004148 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005780 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005869 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004180 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009256 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003360 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010199 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004274 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003741 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004013 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007391 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003741 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005043 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007056 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003665 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005254 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008212 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003914 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010199 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004274 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004861 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005562 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003271 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004205 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004205 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006837 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009027 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005558 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004493 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003843 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003526 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.5701 %
|
||
|
||
||T1||/||T2|| : 11.8640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.675460 |
|
||
| 7 3 | 1 1 | 37 | | 0.675460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004208 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008073 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011585 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004364 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007052 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005990 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007770 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005498 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004477 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005744 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004153 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004341 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003656 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004172 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004068 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004547 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007364 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006105 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009590 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003420 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005473 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003632 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014140 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003512 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003373 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003656 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004172 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004068 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006105 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009590 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003420 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005473 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003632 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004547 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007364 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004341 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003373 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008373 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008073 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011585 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004335 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007770 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003809 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005498 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004477 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004364 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014140 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004208 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003512 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005744 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007052 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005990 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004153 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004172 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004172 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004360 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003731 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003432 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003381 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004100 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009238 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004253 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003848 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010277 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004369 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005778 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003940 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005690 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006025 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004415 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004600 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003475 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004009 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003450 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003740 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005792 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009990 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005386 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008443 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003619 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005560 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003389 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005241 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008471 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004009 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004209 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003758 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005391 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004360 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003731 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003432 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003381 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005778 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003940 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004600 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009238 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004253 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003475 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003848 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004100 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010277 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004369 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005690 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006025 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004415 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003758 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004009 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005792 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003450 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003740 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005386 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008443 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003389 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005241 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008471 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.004009 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009990 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004209 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003619 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005560 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005391 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004415 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005954 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003369 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006286 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003493 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004823 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003750 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006686 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004415 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005954 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003369 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006286 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008373 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003493 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004335 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003809 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004823 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003750 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.003360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2109 % / 0.9193 %
|
||
|
||
||T1||/||T2|| : 9.3533
|
||
|
||
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 | 45 | | 0.569273 |
|
||
| 1 5 | 2 1 | 46 | | 0.258904 |
|
||
| 5 1 | 1 2 | 15 | | 0.745685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.022884 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.022884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021262
|
||
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= 0.577247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536604 14.601750
|
||
2 0.577356 15.710643
|
||
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= 0.577356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536604 14.601749
|
||
2 0.577355 15.710642
|
||
|
||
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 -108.463355840363491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.5024 %
|
||
|
||
||T1||/||T2|| : 12.2103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.663586 |
|
||
| 6 2 | 2 1 | 30 | | -0.217510 |
|
||
| 7 3 | 1 1 | 37 | | 0.663586 |
|
||
| 7 3 | 2 1 | 38 | | -0.217510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004360 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004360 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004147 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010521 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003983 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004465 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005062 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006786 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003606 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003437 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004201 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003902 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004013 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003730 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008764 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003688 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005568 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008073 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003457 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005103 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003319 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013646 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003437 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004201 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003902 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004013 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005568 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008073 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003457 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005103 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003319 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003730 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008764 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003688 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003394 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006808 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010521 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009020 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003983 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005540 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004490 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003841 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003528 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013646 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004147 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006786 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004465 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005062 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003606 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004366 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004770 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004366 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004770 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004190 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003589 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003464 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004176 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009246 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009246 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004181 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003359 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003495 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010044 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004147 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010044 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004147 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004176 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005770 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005863 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004177 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004190 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003359 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004011 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003740 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010190 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005023 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007045 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004857 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003660 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005245 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008204 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003911 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004272 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010190 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004272 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007384 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003740 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005559 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003266 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004190 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003589 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003464 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010044 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004147 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004176 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004190 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009246 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004181 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003359 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003495 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004176 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010044 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004147 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005770 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005863 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004177 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009246 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003359 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010190 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004272 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003740 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004011 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007384 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003740 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005023 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007045 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003660 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005245 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008204 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003911 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010190 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004272 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004857 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005559 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003266 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004201 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004201 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006808 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009020 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005540 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004490 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003841 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003528 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1349 % / 0.5687 %
|
||
|
||
||T1||/||T2|| : 11.8792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.675473 |
|
||
| 7 3 | 1 1 | 37 | | 0.675473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004203 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008038 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011578 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004368 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007031 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005985 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007752 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005497 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004476 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005730 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004147 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004337 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003645 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004167 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004064 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004535 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007349 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006078 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009558 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003415 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005467 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003630 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014102 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003512 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003372 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003645 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004167 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004064 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006078 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009558 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003415 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005467 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003630 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004535 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007349 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004337 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003372 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008342 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008038 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011578 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004330 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007752 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003808 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005497 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004476 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004368 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014102 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004203 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003512 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005730 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007031 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005985 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004147 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004170 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004170 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004355 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003730 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003430 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003381 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004099 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009229 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004242 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003839 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010267 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004369 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005771 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003940 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005681 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006019 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004412 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004592 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003474 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004006 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003446 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003739 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005788 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009981 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005365 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008427 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003609 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005554 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003385 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005235 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008463 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004005 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004207 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003755 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005388 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004355 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003730 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003430 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003381 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005771 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003940 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004592 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009229 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004242 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003474 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003839 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004099 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010267 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004369 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005681 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006019 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004412 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003755 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004006 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005788 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003446 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003739 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005365 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008427 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003385 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005235 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008463 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.004005 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009981 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004207 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003609 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005554 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005388 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004410 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005948 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003365 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006279 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003488 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004823 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003745 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006682 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004410 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005948 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003365 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006279 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008342 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003488 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004330 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003808 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004823 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003745 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.003355
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.536604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536646 14.602889
|
||
|
||
Converged root to diff. -0.000042 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.504064990705771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1635 % / 0.5015 %
|
||
|
||
||T1||/||T2|| : 12.2212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.663569 |
|
||
| 6 2 | 2 1 | 30 | | -0.217541 |
|
||
| 7 3 | 1 1 | 37 | | 0.663569 |
|
||
| 7 3 | 2 1 | 38 | | -0.217541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004356 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004356 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004145 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010493 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003982 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004450 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005058 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006779 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003603 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003433 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004199 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003902 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004000 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003722 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008753 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003686 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005545 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008047 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003454 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005099 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003320 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013618 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003433 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004199 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003902 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004000 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005545 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008047 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003454 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005099 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003320 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003722 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008753 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003686 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003393 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006783 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010493 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009017 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003982 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005534 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004489 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003840 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003529 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013618 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004145 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006779 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004450 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005058 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003603 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004362 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004769 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004362 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004769 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004191 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003589 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003464 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004173 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009237 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009237 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004172 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003357 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003487 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010038 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004147 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010038 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004147 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004173 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005762 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005858 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004175 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004182 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003357 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004011 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003739 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010184 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005005 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007030 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004851 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003658 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005240 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008196 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003908 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004270 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010184 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004270 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007383 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003739 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005557 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003264 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004191 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003589 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003464 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010038 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004147 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004173 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004182 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009237 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004172 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003357 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003487 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004173 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010038 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004147 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005762 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005858 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004175 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009237 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003357 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010184 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004270 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003739 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004011 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007383 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003739 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005005 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007030 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003658 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005240 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008196 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003908 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010184 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004270 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004851 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005557 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003264 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004199 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004199 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006783 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009017 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005534 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004489 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003840 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003529 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.003262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.883525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5090736670 13.8525991444
|
||
2 0.7819848594 21.2788904550
|
||
3 0.8776711808 23.8826477101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.531637644427207
|
||
@@ 6 2 -108.258726452066469
|
||
@@ 6 3 -108.163040130671320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6756 %
|
||
|
||
Double Excitation Contribution : 6.3244 %
|
||
|
||
||T1||/||T2|| : 3.8486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.944360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130907 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085073 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.061013 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.057347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.193572
|
||
|
||
Printed all double excitations greater than 0.050297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0298 %
|
||
|
||
Double Excitation Contribution : 6.9702 %
|
||
|
||
||T1||/||T2|| : 3.6533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.957564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055288 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.093864 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.090342 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056327 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.069150 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.064869 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.068904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.192904
|
||
|
||
Printed all double excitations greater than 0.052802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2150 %
|
||
|
||
Double Excitation Contribution : 5.7850 %
|
||
|
||
||T1||/||T2|| : 4.0356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.962793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058191 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065772 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057662 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.082754 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057880 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.070033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194129
|
||
|
||
Printed all double excitations greater than 0.048104
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.877671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509074 13.852597
|
||
2 0.781984 21.278864
|
||
3 0.877682 23.882955
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.163028848470745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6756 %
|
||
|
||
Double Excitation Contribution : 6.3244 %
|
||
|
||
||T1||/||T2|| : 3.8486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.944361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130907 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085073 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.061014 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.057347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.193572
|
||
|
||
Printed all double excitations greater than 0.050297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0298 %
|
||
|
||
Double Excitation Contribution : 6.9702 %
|
||
|
||
||T1||/||T2|| : 3.6533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.957564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055288 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.093864 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.090342 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056327 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.069150 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.064869 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.068904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.192904
|
||
|
||
Printed all double excitations greater than 0.052802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2171 %
|
||
|
||
Double Excitation Contribution : 5.7829 %
|
||
|
||
||T1||/||T2|| : 4.0364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.962804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058177 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065755 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057647 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.082735 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057865 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.070013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194131
|
||
|
||
Printed all double excitations greater than 0.048095
|
||
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= 0.781984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509118 13.853793
|
||
2 0.782018 21.279784
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.258693599341029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7144 %
|
||
|
||
Double Excitation Contribution : 6.2856 %
|
||
|
||
||T1||/||T2|| : 3.8613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.944569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130374 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.084673 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.060890 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.057091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.193612
|
||
|
||
Printed all double excitations greater than 0.050142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0827 %
|
||
|
||
Double Excitation Contribution : 6.9173 %
|
||
|
||
||T1||/||T2|| : 3.6683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.957854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055173 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.093344 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.089877 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056194 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.068774 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.064447 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.068478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.192959
|
||
|
||
Printed all double excitations greater than 0.052602
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509246 13.857287
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509246 13.857287
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.531465379428141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8074 %
|
||
|
||
Double Excitation Contribution : 6.1926 %
|
||
|
||
||T1||/||T2|| : 3.8921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.945066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.129084 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.083745 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.060571 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.056494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.193708
|
||
|
||
Printed all double excitations greater than 0.049770
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.874253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4545123719 12.3679107802
|
||
2 0.7717064227 20.9991999664
|
||
3 0.8691171439 23.6498805262
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.586198939536672
|
||
@@ 6 2 -108.269004888709446
|
||
@@ 6 3 -108.171594167543432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 1.0728 %
|
||
|
||
||T1||/||T2|| : 8.6110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.960135 |
|
||
| 6 1 | 2 2 | 10 | | -0.243391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024764 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027033 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046075 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026425 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2538 % / 1.6230 %
|
||
|
||
||T1||/||T2|| : 7.2306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.970428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045990 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.046152 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027735 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.030086 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.039647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198114
|
||
|
||
|
||
Printed all double excitations greater than 0.027399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3543 % / 1.4259 %
|
||
|
||
||T1||/||T2|| : 7.4280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.973253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034472 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029125 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.030324 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034832 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036590 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198212
|
||
|
||
|
||
Printed all double excitations greater than 0.026684
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.869117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454508 12.367796
|
||
2 0.771697 20.998946
|
||
3 0.869114 23.649797
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.171597250933729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 1.0728 %
|
||
|
||
||T1||/||T2|| : 8.6110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.960135 |
|
||
| 6 1 | 2 2 | 10 | | -0.243390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024764 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027033 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046075 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026425 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2538 % / 1.6230 %
|
||
|
||
||T1||/||T2|| : 7.2306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.970430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045990 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.046152 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027735 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.030086 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.039647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198114
|
||
|
||
|
||
Printed all double excitations greater than 0.027399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3543 % / 1.4258 %
|
||
|
||
||T1||/||T2|| : 7.4280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.973255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034472 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029125 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.030324 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034832 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036590 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198212
|
||
|
||
|
||
Printed all double excitations greater than 0.026684
|
||
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= 0.771697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454569 12.369451
|
||
2 0.771724 20.999680
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.268987237159479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2566 % / 1.0671 %
|
||
|
||
||T1||/||T2|| : 8.6340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.960190 |
|
||
| 6 1 | 2 2 | 10 | | -0.243316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024673 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.026980 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045890 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026303 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2520 % / 1.6112 %
|
||
|
||
||T1||/||T2|| : 7.2575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.970529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045748 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.045922 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027674 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.029930 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.039440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198128
|
||
|
||
|
||
Printed all double excitations greater than 0.027300
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454756 12.374537
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454756 12.374539
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.585955345527765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2532 % / 1.0508 %
|
||
|
||
||T1||/||T2|| : 8.6999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.960337 |
|
||
| 6 1 | 2 2 | 10 | | -0.243136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024417 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.026813 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045354 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025999 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.022838
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.883525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5090736670 13.8525991444
|
||
2 0.7819848594 21.2788904550
|
||
3 0.8776711808 23.8826477101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.531637644427207
|
||
@@ 7 2 -108.258726452066469
|
||
@@ 7 3 -108.163040130671320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6756 %
|
||
|
||
Double Excitation Contribution : 6.3244 %
|
||
|
||
||T1||/||T2|| : 3.8486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.944360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085073 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.061013 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130907 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.057347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.193572
|
||
|
||
Printed all double excitations greater than 0.050297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0298 %
|
||
|
||
Double Excitation Contribution : 6.9702 %
|
||
|
||
||T1||/||T2|| : 3.6533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.957564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056327 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.090342 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.069150 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.093864 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055288 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.064869 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.068904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.192904
|
||
|
||
Printed all double excitations greater than 0.052802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2150 %
|
||
|
||
Double Excitation Contribution : 5.7850 %
|
||
|
||
||T1||/||T2|| : 4.0356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.962793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058191 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057880 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.070033 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057662 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065772 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.082754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194129
|
||
|
||
Printed all double excitations greater than 0.048104
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.877671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509074 13.852597
|
||
2 0.781984 21.278864
|
||
3 0.877682 23.882955
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.163028848470745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6756 %
|
||
|
||
Double Excitation Contribution : 6.3244 %
|
||
|
||
||T1||/||T2|| : 3.8486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.944361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085073 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.061014 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130907 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.057347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.193572
|
||
|
||
Printed all double excitations greater than 0.050297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0298 %
|
||
|
||
Double Excitation Contribution : 6.9702 %
|
||
|
||
||T1||/||T2|| : 3.6533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.957564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056327 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.090342 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.069150 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.093864 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055288 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.064869 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.068904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.192904
|
||
|
||
Printed all double excitations greater than 0.052802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2171 %
|
||
|
||
Double Excitation Contribution : 5.7829 %
|
||
|
||
||T1||/||T2|| : 4.0364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.962804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058177 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057865 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.070013 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057647 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065755 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.082735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194131
|
||
|
||
Printed all double excitations greater than 0.048095
|
||
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= 0.781984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509118 13.853793
|
||
2 0.782018 21.279784
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.258693599341029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7144 %
|
||
|
||
Double Excitation Contribution : 6.2856 %
|
||
|
||
||T1||/||T2|| : 3.8613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.944569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.084673 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.060890 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130374 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.057091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.193612
|
||
|
||
Printed all double excitations greater than 0.050142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0827 %
|
||
|
||
Double Excitation Contribution : 6.9173 %
|
||
|
||
||T1||/||T2|| : 3.6683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.957854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056194 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.089877 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.068774 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.093344 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055173 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.064447 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.068478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.192959
|
||
|
||
Printed all double excitations greater than 0.052602
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509246 13.857287
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509246 13.857287
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.531465379428141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8074 %
|
||
|
||
Double Excitation Contribution : 6.1926 %
|
||
|
||
||T1||/||T2|| : 3.8921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.945066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.083745 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.060571 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.129084 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.056494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.193708
|
||
|
||
Printed all double excitations greater than 0.049770
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.874253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4545123719 12.3679107802
|
||
2 0.7717064227 20.9991999664
|
||
3 0.8691171439 23.6498805262
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.586198939536672
|
||
@@ 7 2 -108.269004888709446
|
||
@@ 7 3 -108.171594167543446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 1.0728 %
|
||
|
||
||T1||/||T2|| : 8.6110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.960135 |
|
||
| 7 1 | 2 2 | 10 | | -0.243391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025293 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046075 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024764 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027033 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2538 % / 1.6230 %
|
||
|
||
||T1||/||T2|| : 7.2306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.970428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027735 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.046152 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045990 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.030086 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.039647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198114
|
||
|
||
|
||
Printed all double excitations greater than 0.027399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3543 % / 1.4259 %
|
||
|
||
||T1||/||T2|| : 7.4280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.973253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034832 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036590 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026954 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029125 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034472 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.030324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198212
|
||
|
||
|
||
Printed all double excitations greater than 0.026684
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.869117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454508 12.367796
|
||
2 0.771697 20.998946
|
||
3 0.869114 23.649797
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.171597250933729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 1.0728 %
|
||
|
||
||T1||/||T2|| : 8.6110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.960135 |
|
||
| 7 1 | 2 2 | 10 | | -0.243390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025293 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046075 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024764 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027033 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2538 % / 1.6230 %
|
||
|
||
||T1||/||T2|| : 7.2306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.970430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027735 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.046152 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045990 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.030086 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.039647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198114
|
||
|
||
|
||
Printed all double excitations greater than 0.027399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3543 % / 1.4258 %
|
||
|
||
||T1||/||T2|| : 7.4280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.973255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034832 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036590 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026954 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029125 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034472 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.030324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198212
|
||
|
||
|
||
Printed all double excitations greater than 0.026684
|
||
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= 0.771697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454569 12.369451
|
||
2 0.771724 20.999680
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.268987237159479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2566 % / 1.0671 %
|
||
|
||
||T1||/||T2|| : 8.6340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.960190 |
|
||
| 7 1 | 2 2 | 10 | | -0.243316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025180 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045890 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024673 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.026980 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2520 % / 1.6112 %
|
||
|
||
||T1||/||T2|| : 7.2575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.970529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027674 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.045922 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045748 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.029930 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.039440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198128
|
||
|
||
|
||
Printed all double excitations greater than 0.027300
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454756 12.374537
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454756 12.374539
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.585955345527765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2532 % / 1.0508 %
|
||
|
||
||T1||/||T2|| : 8.6999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.960337 |
|
||
| 7 1 | 2 2 | 10 | | -0.243136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024861 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045354 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024417 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.026813 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.022838
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.124019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6106915960 16.6177636517
|
||
2 0.6189639577 16.8428660644
|
||
3 1.1162076180 30.3735543512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.430019715476533
|
||
@@ 8 2 -108.421747353771508
|
||
@@ 8 3 -107.924503693457822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2968 %
|
||
|
||
Double Excitation Contribution : 2.7032 %
|
||
|
||
||T1||/||T2|| : 5.9995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.675784 |
|
||
| 7 2 | 1 1 | 7 | | 0.675784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011605 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012691 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007073 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011065 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009443 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018272 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009443 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013329 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009584 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008207 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010838 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010838 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009584 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008207 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008085 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011605 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012691 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018272 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009443 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007073 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011065 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009443 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013329 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008085 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008706 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006797 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007570 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006669 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006728 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020304 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008674 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007475 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007151 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018820 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008885 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006777 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009635 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020304 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008674 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007475 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011160 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012337 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008915 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018820 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006777 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020738 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008632 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011396 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011396 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007586 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020738 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008632 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007586 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011647 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008706 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006797 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007570 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006669 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006728 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007475 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018820 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018820 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008885 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006777 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009635 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020304 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008674 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020304 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008674 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011160 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012337 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007475 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008915 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007151 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006777 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011396 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007586 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011396 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020738 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008632 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020738 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008632 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007586 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011647 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011605 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026688 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016819 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009443 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009736 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.021026 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018409 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009611 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009443 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013716 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012691 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011343 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007725 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015811 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012271 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013329 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014826 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006720 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006782 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011735 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008145 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006577 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011605 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018409 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009611 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009443 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.021026 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012691 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026688 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016819 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009443 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015811 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011343 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007725 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012271 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013329 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014826 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006720 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006782 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011735 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008145 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013716 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009736 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.197278
|
||
|
||
Printed all double excitations greater than 0.006577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8707 %
|
||
|
||
Double Excitation Contribution : 4.1293 %
|
||
|
||
||T1||/||T2|| : 4.8184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.674648 |
|
||
| 7 2 | 1 1 | 7 | | 0.674648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074503 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.195827
|
||
|
||
Printed all double excitations greater than 0.040641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0186 %
|
||
|
||
Double Excitation Contribution : 8.9814 %
|
||
|
||
||T1||/||T2|| : 3.1834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.653556 |
|
||
| 7 2 | 2 1 | 8 | | -0.653596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.074865 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.064576 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.074861 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.064572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
Printed all single excitations greater than 0.190807
|
||
|
||
Printed all double excitations greater than 0.059938
|
||
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= 1.116208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610705 16.618115
|
||
2 0.618983 16.843389
|
||
3 1.116233 30.374241
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.924478477043749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2971 %
|
||
|
||
Double Excitation Contribution : 2.7029 %
|
||
|
||
||T1||/||T2|| : 5.9998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.675785 |
|
||
| 7 2 | 1 1 | 7 | | 0.675785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011605 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012692 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007078 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011065 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009443 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018273 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009443 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013329 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009585 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008207 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010838 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010838 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009585 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008207 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008085 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011605 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012692 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018273 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009443 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007078 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011065 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009443 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013329 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008085 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008706 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006797 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007570 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006669 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006728 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020304 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008674 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007476 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007150 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018820 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008882 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006776 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009630 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020304 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008674 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007476 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011159 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012336 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008915 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018820 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006776 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020738 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008632 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011396 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011396 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007586 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020738 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008632 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007586 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011648 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008706 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006797 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007570 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006669 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006728 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007476 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018820 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018820 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008882 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006776 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009630 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020304 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008674 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020304 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008674 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011159 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012336 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007476 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008915 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007150 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006776 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011396 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007586 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011396 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020738 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008632 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020738 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008632 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007586 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011648 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011605 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026683 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016819 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009443 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009733 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.021021 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018402 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009611 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009443 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013714 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012692 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011342 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007725 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015805 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012270 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013329 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014825 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006718 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006782 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011733 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008145 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006578 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011605 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018402 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009611 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009443 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.021021 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012692 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026683 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016819 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009443 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015805 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011342 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007725 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012270 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013329 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014825 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006718 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006782 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011733 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008145 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013714 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009733 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.197279
|
||
|
||
Printed all double excitations greater than 0.006576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8707 %
|
||
|
||
Double Excitation Contribution : 4.1293 %
|
||
|
||
||T1||/||T2|| : 4.8184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.674648 |
|
||
| 7 2 | 1 1 | 7 | | 0.674648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074503 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.195827
|
||
|
||
Printed all double excitations greater than 0.040641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0266 %
|
||
|
||
Double Excitation Contribution : 8.9734 %
|
||
|
||
||T1||/||T2|| : 3.1850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.653586 |
|
||
| 7 2 | 2 1 | 8 | | -0.653626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.074819 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.064542 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.074814 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.064538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
Printed all single excitations greater than 0.190816
|
||
|
||
Printed all double excitations greater than 0.059911
|
||
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= 0.618983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611532 16.640628
|
||
2 0.620156 16.875307
|
||
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= 0.620156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611530 16.640589
|
||
2 0.620154 16.875249
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.420557298889534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3359 %
|
||
|
||
Double Excitation Contribution : 2.6641 %
|
||
|
||
||T1||/||T2|| : 6.0445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.675917 |
|
||
| 7 2 | 1 1 | 7 | | 0.675917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011545 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012583 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007076 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011047 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009440 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018200 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009440 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013263 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009547 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008212 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010822 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010822 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009547 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008212 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008063 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011545 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012583 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018200 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009440 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007076 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011047 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009440 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013263 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008063 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008670 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006773 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007565 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006644 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006732 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020201 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008672 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007464 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007048 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018670 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008706 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006747 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009429 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020201 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008672 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007464 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011033 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012257 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008863 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018670 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006747 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020633 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008607 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011361 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011361 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007575 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020633 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008607 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007575 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011604 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008670 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006773 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007565 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006644 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006732 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007464 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018670 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018670 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008706 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006747 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009429 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020201 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008672 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020201 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008672 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011033 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012257 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007464 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008863 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007048 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006747 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011361 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007575 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011361 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020633 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008607 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020633 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008607 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007575 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011604 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011545 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026094 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016784 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009440 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006553 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009607 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.020455 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.017877 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009631 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009440 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013557 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012583 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011258 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007708 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015406 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012192 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013263 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014625 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006630 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006771 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011590 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008085 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006553 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011545 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.017877 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009631 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009440 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.020455 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012583 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026094 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016784 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009440 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006553 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015406 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011258 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007708 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012192 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013263 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014625 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006630 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006771 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011590 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008085 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013557 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009607 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.197318
|
||
|
||
Printed all double excitations greater than 0.006529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9958 %
|
||
|
||
Double Excitation Contribution : 4.0042 %
|
||
|
||
||T1||/||T2|| : 4.8963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.675089 |
|
||
| 7 2 | 1 1 | 7 | | 0.675089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071921 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.195955
|
||
|
||
Printed all double excitations greater than 0.040021
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611541 16.640881
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.429170166135521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3359 %
|
||
|
||
Double Excitation Contribution : 2.6641 %
|
||
|
||
||T1||/||T2|| : 6.0445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.675917 |
|
||
| 7 2 | 1 1 | 7 | | 0.675917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011545 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012583 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007076 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011047 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009440 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018200 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009440 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013263 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009547 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008212 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010822 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010822 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009547 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008212 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008063 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011545 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012583 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018200 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009440 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007076 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011047 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009440 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013263 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008063 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008670 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006773 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007565 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006644 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006732 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020201 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008672 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007464 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007048 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018670 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008706 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006747 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009429 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020201 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008672 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007464 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011033 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012257 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008863 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018670 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006747 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020633 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008607 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011361 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011361 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007575 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020633 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008607 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007575 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011604 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008670 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006773 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007565 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006644 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006732 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007464 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018670 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018670 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008706 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006747 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009429 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020201 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008672 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020201 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008672 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011033 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012257 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007464 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008863 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007048 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006747 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011361 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007575 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011361 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020633 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008607 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020633 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008607 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007575 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011604 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011545 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026094 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016784 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009440 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006553 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009607 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.020455 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.017877 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009631 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009440 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013557 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012583 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011258 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007708 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015406 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012192 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013263 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014625 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006630 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006771 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011590 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008085 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006553 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011545 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.017877 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009631 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009440 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.020455 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012583 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026094 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016784 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009440 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006553 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015406 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011258 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007708 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012192 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013263 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014625 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006630 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006771 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011590 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008085 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013557 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009607 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.197318
|
||
|
||
Printed all double excitations greater than 0.006529
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.067311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5767490048 15.6941387629
|
||
2 0.6047154788 16.4551452322
|
||
3 0.9733876446 26.4872251823
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.463962306624538
|
||
@@ 8 2 -108.435995832614964
|
||
@@ 8 3 -108.067323666851195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1377 % / 0.5772 %
|
||
|
||
||T1||/||T2|| : 11.7849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.675451 |
|
||
| 7 2 | 1 1 | 7 | | 0.675451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004193 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005270 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.004019 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007018 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004028 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004548 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004986 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004548 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003816 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004986 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004028 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004181 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004193 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008547 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.004019 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007018 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004352 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005270 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004181 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004374 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003733 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003441 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010325 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004371 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004109 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004652 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004313 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003920 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005806 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003941 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005737 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006057 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004430 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009302 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003490 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005513 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008549 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003668 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005598 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003413 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004015 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010038 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004222 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005809 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003768 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003771 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005272 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008517 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004025 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003462 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003745 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005407 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004374 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003733 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003441 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009302 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004313 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003490 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003920 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005806 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003941 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010325 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004371 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005737 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006057 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004109 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004430 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004652 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004015 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005809 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003462 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005513 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008549 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003413 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005272 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008517 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004025 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003768 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003771 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010038 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004222 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003745 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003668 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005598 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005407 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003696 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004434 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005981 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004078 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013851 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006246 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.003401 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006268 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009787 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008764 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004678 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004825 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006633 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003388 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006332 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003443 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005502 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003638 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007185 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006016 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006716 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004612 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007441 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005802 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004174 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003696 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004434 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005981 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004078 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008547 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008764 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004678 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004352 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004825 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.003401 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006268 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009787 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003388 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006332 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013851 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006246 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007185 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003443 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005502 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003638 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006016 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006716 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004612 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007441 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005802 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004174 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006633 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.003382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1713 % / 1.0704 %
|
||
|
||
||T1||/||T2|| : 8.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.680249 |
|
||
| 7 2 | 1 1 | 7 | | -0.680249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038417 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8703 % / 93.9596 %
|
||
|
||
||T1||/||T2|| : 0.2335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.190287 |
|
||
| 8 1 | 1 2 | 4 | | -0.117932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.642025 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.642025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
|
||
Printed all single excitations greater than 0.045476
|
||
|
||
|
||
Printed all double excitations greater than 0.194761
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.973388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576874 15.697546
|
||
2 0.604961 16.461827
|
||
3 0.975662 26.549112
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576873 15.697504
|
||
2 0.604958 16.461746
|
||
3 0.975612 26.547749
|
||
|
||
Converged root to diff. 0.000050 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.065099440559834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1371 % / 0.5755 %
|
||
|
||
||T1||/||T2|| : 11.8038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.675463 |
|
||
| 7 2 | 1 1 | 7 | | 0.675463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004186 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005268 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.004016 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007011 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004029 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004543 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004984 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004543 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003815 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004984 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004029 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004179 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004186 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008507 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.004016 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007011 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004346 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005268 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004179 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004368 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003732 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003438 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003381 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010313 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004371 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004107 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004644 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004298 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003907 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005798 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003941 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005725 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006049 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004428 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009288 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003487 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005484 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008529 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003654 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005591 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003407 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004012 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010026 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004219 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005804 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003764 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003765 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005264 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008508 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004021 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003458 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003744 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005403 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004368 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003732 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003438 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003381 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009288 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004298 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003487 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003907 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005798 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003941 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010313 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004371 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005725 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006049 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004107 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004428 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004644 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004012 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005804 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003458 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005484 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008529 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003407 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005264 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008508 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004021 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003764 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003765 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010026 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004219 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003744 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003654 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005591 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005403 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003683 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004429 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005974 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004073 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013803 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006243 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.003382 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006235 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009746 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008721 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004677 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004825 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006611 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003383 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006323 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003437 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005495 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003636 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007159 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006010 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006710 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004595 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007423 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005784 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004167 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003683 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004429 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005974 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004073 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008507 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008721 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004677 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004346 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004825 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.003382 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006235 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009746 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003383 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006323 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013803 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006243 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007159 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003437 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005495 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003636 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006010 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006710 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004595 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007423 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005784 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004167 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006611 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.199286
|
||
|
||
|
||
Printed all double excitations greater than 0.003377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1706 % / 1.0631 %
|
||
|
||
||T1||/||T2|| : 8.9478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.680277 |
|
||
| 7 2 | 1 1 | 7 | | -0.680277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038130 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8668 % / 93.8744 %
|
||
|
||
||T1||/||T2|| : 0.2356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.192332 |
|
||
| 8 1 | 1 2 | 4 | | -0.118292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.641553 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.641553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
|
||
Printed all single excitations greater than 0.045864
|
||
|
||
|
||
Printed all double excitations greater than 0.194670
|
||
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= 0.604958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577324 15.709790
|
||
2 0.605814 16.485047
|
||
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= 0.605814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577324 15.709776
|
||
2 0.605813 16.485023
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.434897847343152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1350 % / 0.5690 %
|
||
|
||
||T1||/||T2|| : 11.8761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.675466 |
|
||
| 7 2 | 1 1 | 7 | | 0.675466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004169 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005263 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003997 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006990 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004031 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004525 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004978 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004525 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003808 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004978 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004031 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004171 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004169 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008347 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003997 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006990 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004332 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005263 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004171 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004358 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003730 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003431 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003381 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010270 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004369 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004098 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004589 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004242 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003842 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005774 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003940 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005681 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006021 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004413 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009228 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003472 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005367 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008423 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003614 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005551 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003386 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004008 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009982 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004206 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005790 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003757 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003746 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005237 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008464 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004006 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003448 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003739 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005388 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004358 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003730 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003431 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003381 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009228 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004242 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003472 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003842 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005774 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003940 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010270 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004369 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005681 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006021 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004098 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004413 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004589 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004008 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005790 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003448 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005367 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008423 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003386 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005237 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008464 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004006 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003757 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003746 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009982 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004206 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003739 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003614 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005551 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005388 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003651 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004412 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005950 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004067 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013597 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006235 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006079 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009561 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008554 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004674 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004823 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006561 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003366 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006278 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003416 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005468 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003632 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007034 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005986 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006682 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004539 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007352 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005736 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004149 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003651 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004412 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005950 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004067 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008347 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008554 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004674 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004332 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004823 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006079 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009561 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003366 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006278 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013597 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006235 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007034 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003416 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005468 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003632 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005986 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006682 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004539 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007352 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005736 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004149 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006561 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.003356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1680 % / 1.0381 %
|
||
|
||
||T1||/||T2|| : 9.0507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.680368 |
|
||
| 7 2 | 1 1 | 7 | | -0.680368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037157 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021964
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.577324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577341 15.710248
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.463370311398904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1350 % / 0.5690 %
|
||
|
||
||T1||/||T2|| : 11.8761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.675466 |
|
||
| 7 2 | 1 1 | 7 | | 0.675466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004169 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005263 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003997 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006990 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004031 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004525 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004978 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004525 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003808 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004978 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004031 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004171 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004169 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008347 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003997 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006990 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004332 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005263 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004171 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004358 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003730 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003431 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003381 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010270 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004369 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004098 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004589 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004242 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003842 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005774 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003940 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005681 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006021 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004413 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009228 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003472 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005367 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008423 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003614 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005551 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003386 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004008 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009982 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004206 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005790 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003757 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003746 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005237 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008464 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004006 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003448 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003739 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005388 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004358 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003730 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003431 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003381 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009228 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004242 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003472 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003842 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005774 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003940 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010270 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004369 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005681 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006021 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004098 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004413 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004589 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004008 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005790 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003448 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005367 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008423 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003386 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005237 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008464 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004006 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003757 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003746 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009982 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004206 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003739 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003614 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005551 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005388 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003651 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004412 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005950 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004067 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013597 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006235 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006079 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009561 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008554 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004674 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004823 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006561 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003366 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006278 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003416 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005468 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003632 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007034 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005986 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006682 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004539 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007352 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005736 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004149 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003651 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004412 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005950 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004067 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008347 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008554 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004674 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004332 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004823 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006079 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009561 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003366 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006278 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013597 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006235 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007034 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003416 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005468 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003632 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005986 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006682 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004539 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007352 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005736 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004149 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006561 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.003356
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6956586573
|
||
Total MP2 energy: -109.0187043968
|
||
Total CC2 energy: -109.0207798666
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7186305 | 19.55493 | 157721.169 | 95.73 |
|
||
| ^1Ag | 2 | 0.7785898 | 21.18651 | 170880.717 | 96.97 |
|
||
| ^1Ag | 3 | 0.8162228 | 22.21055 | 179140.200 | 94.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6545450 | 17.81107 | 143656.015 | 99.09 |
|
||
| ^3Ag | 2 | 0.7263339 | 19.76455 | 159411.865 | 98.96 |
|
||
| ^3Ag | 3 | 0.8108023 | 22.06305 | 177950.525 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5968440 | 16.24095 | 130992.120 | 95.83 |
|
||
| ^1B3u | 2 | 0.7454795 | 20.28553 | 163613.830 | 96.11 |
|
||
| ^1B3u | 3 | 0.8337669 | 22.68795 | 182990.683 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4980491 | 13.55260 | 109309.138 | 99.07 |
|
||
| ^3B3u | 2 | 0.7265946 | 19.77164 | 159469.071 | 98.85 |
|
||
| ^3B3u | 3 | 0.8200146 | 22.31373 | 179972.391 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5968440 | 16.24095 | 130992.120 | 95.83 |
|
||
| ^1B2u | 2 | 0.7454795 | 20.28553 | 163613.830 | 96.11 |
|
||
| ^1B2u | 3 | 0.8337669 | 22.68795 | 182990.683 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4980491 | 13.55260 | 109309.138 | 99.07 |
|
||
| ^3B2u | 2 | 0.7265946 | 19.77164 | 159469.071 | 98.85 |
|
||
| ^3B2u | 3 | 0.8200146 | 22.31373 | 179972.391 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8789001 | 23.91609 | 192896.281 | 97.34 |
|
||
| ^1B1g | 2 | 0.8828365 | 24.02320 | 193760.218 | 97.46 |
|
||
| ^1B1g | 3 | 1.2235496 | 33.29448 | 268538.097 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8646409 | 23.52808 | 189766.747 | 99.25 |
|
||
| ^3B1g | 2 | 0.8840708 | 24.05679 | 194031.108 | 99.17 |
|
||
| ^3B1g | 3 | 1.2084136 | 32.88261 | 265216.132 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6318953 | 17.19475 | 138684.996 | 97.86 |
|
||
| ^1B1u | 2 | 0.7061610 | 19.21562 | 154984.420 | 96.78 |
|
||
| ^1B1u | 3 | 0.7350476 | 20.00166 | 161324.296 | 95.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5445378 | 14.81763 | 119512.240 | 99.52 |
|
||
| ^3B1u | 2 | 0.5841953 | 15.89676 | 128216.044 | 99.49 |
|
||
| ^3B1u | 3 | 0.6755953 | 18.38388 | 148276.018 | 99.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5131744 | 13.96419 | 112628.756 | 96.27 |
|
||
| ^1B2g | 2 | 0.7852206 | 21.36694 | 172336.004 | 96.04 |
|
||
| ^1B2g | 3 | 0.8890650 | 24.19269 | 195127.203 | 96.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4577485 | 12.45597 | 100464.190 | 99.10 |
|
||
| ^3B2g | 2 | 0.7758152 | 21.11101 | 170271.756 | 98.86 |
|
||
| ^3B2g | 3 | 0.8796574 | 23.93670 | 193062.488 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5131744 | 13.96419 | 112628.756 | 96.27 |
|
||
| ^1B3g | 2 | 0.7852206 | 21.36694 | 172336.004 | 96.04 |
|
||
| ^1B3g | 3 | 0.8890650 | 24.19269 | 195127.203 | 96.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4577485 | 12.45597 | 100464.190 | 99.10 |
|
||
| ^3B3g | 2 | 0.7758152 | 21.11101 | 170271.756 | 98.86 |
|
||
| ^3B3g | 3 | 0.8796574 | 23.93670 | 193062.488 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6191129 | 16.84692 | 135879.575 | 98.17 |
|
||
| ^1Au | 2 | 0.6318952 | 17.19474 | 138684.960 | 97.86 |
|
||
| ^1Au | 3 | 1.1352449 | 30.89159 | 249157.464 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5841961 | 15.89678 | 128216.216 | 99.49 |
|
||
| ^3Au | 2 | 0.6188542 | 16.83988 | 135822.795 | 99.33 |
|
||
| ^3Au | 3 | 1.1169140 | 30.39278 | 245134.288 | 98.89 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3021493388
|
||
2 ^1Ag -108.2421900266
|
||
3 ^1Ag -108.2045570505
|
||
1 ^3Ag -108.3662348953
|
||
2 ^3Ag -108.2944459618
|
||
3 ^3Ag -108.2099776073
|
||
1 ^1B3u -108.4239358484
|
||
2 ^1B3u -108.2753003984
|
||
3 ^1B3u -108.1870129594
|
||
1 ^3B3u -108.5227307837
|
||
2 ^3B3u -108.2941853096
|
||
3 ^3B3u -108.2007653084
|
||
1 ^1B2u -108.4239358484
|
||
2 ^1B2u -108.2753003984
|
||
3 ^1B2u -108.1870129594
|
||
1 ^3B2u -108.5227307837
|
||
2 ^3B2u -108.2941853096
|
||
3 ^3B2u -108.2007653084
|
||
1 ^1B1g -108.1418797322
|
||
2 ^1B1g -108.1379433448
|
||
3 ^1B1g -107.7972302587
|
||
1 ^3B1g -108.1561389416
|
||
2 ^3B1g -108.1367090806
|
||
3 ^3B1g -107.8123662445
|
||
1 ^1B1u -108.3888845241
|
||
2 ^1B1u -108.3146188851
|
||
3 ^1B1u -108.2857322814
|
||
1 ^3B1u -108.4762420282
|
||
2 ^3B1u -108.4365845778
|
||
3 ^3B1u -108.3451846103
|
||
1 ^1B2g -108.5076054914
|
||
2 ^1B2g -108.2355592503
|
||
3 ^1B2g -108.1317149055
|
||
1 ^3B2g -108.5630313326
|
||
2 ^3B2g -108.2449646563
|
||
3 ^3B2g -108.1411224373
|
||
1 ^1B3g -108.5076054914
|
||
2 ^1B3g -108.2355592503
|
||
3 ^1B3g -108.1317149055
|
||
1 ^3B3g -108.5630313326
|
||
2 ^3B3g -108.2449646563
|
||
3 ^3B3g -108.1411224373
|
||
1 ^1Au -108.4016669645
|
||
2 ^1Au -108.3888846901
|
||
3 ^1Au -107.8855349172
|
||
1 ^3Au -108.4365837980
|
||
2 ^3Au -108.4019256728
|
||
3 ^3Au -107.9038658576
|
||
|
||
|
||
Total SCF energy: -108.6956586573
|
||
Total RSTAR energy: -109.0207798666
|
||
Total CCSD energy: -109.0289950434
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7188295 | 19.56035 | 157764.849 | 94.76 |
|
||
| ^1Ag | 2 | 0.7726951 | 21.02610 | 169586.964 | 95.40 |
|
||
| ^1Ag | 3 | 0.8232820 | 22.40264 | 180689.515 | 93.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6528389 | 17.76465 | 143281.565 | 98.92 |
|
||
| ^3Ag | 2 | 0.7246494 | 19.71871 | 159042.153 | 98.73 |
|
||
| ^3Ag | 3 | 0.8199612 | 22.31228 | 179960.682 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5903690 | 16.06476 | 129571.023 | 93.47 |
|
||
| ^1B3u | 2 | 0.7432007 | 20.22352 | 163113.703 | 94.94 |
|
||
| ^1B3u | 3 | 0.8275599 | 22.51905 | 181628.405 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4950272 | 13.47038 | 108645.913 | 98.79 |
|
||
| ^3B3u | 2 | 0.7240959 | 19.70365 | 158920.679 | 98.62 |
|
||
| ^3B3u | 3 | 0.8127402 | 22.11579 | 178375.859 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5903690 | 16.06476 | 129571.023 | 93.47 |
|
||
| ^1B2u | 2 | 0.7432007 | 20.22352 | 163113.703 | 94.94 |
|
||
| ^1B2u | 3 | 0.8275599 | 22.51905 | 181628.405 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4950272 | 13.47038 | 108645.913 | 98.79 |
|
||
| ^3B2u | 2 | 0.7240959 | 19.70365 | 158920.679 | 98.62 |
|
||
| ^3B2u | 3 | 0.8127402 | 22.11579 | 178375.859 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8699337 | 23.67210 | 190928.384 | 96.11 |
|
||
| ^1B1g | 2 | 0.8733328 | 23.76459 | 191674.392 | 96.17 |
|
||
| ^1B1g | 3 | 1.0633953 | 28.93646 | 233388.287 | 4.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8561577 | 23.29724 | 187904.897 | 98.94 |
|
||
| ^3B1g | 2 | 0.8745713 | 23.79830 | 191946.221 | 98.83 |
|
||
| ^3B1g | 3 | 1.0441186 | 28.41191 | 229157.538 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6237773 | 16.97384 | 136903.295 | 96.60 |
|
||
| ^1B1u | 2 | 0.7013980 | 19.08601 | 153939.070 | 95.38 |
|
||
| ^1B1u | 3 | 0.7371435 | 20.05870 | 161784.297 | 94.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5370103 | 14.61279 | 117860.131 | 99.41 |
|
||
| ^3B1u | 2 | 0.5785537 | 15.74325 | 126977.869 | 99.37 |
|
||
| ^3B1u | 3 | 0.6727593 | 18.30671 | 147653.593 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5103560 | 13.88749 | 112010.187 | 94.90 |
|
||
| ^1B2g | 2 | 0.7825911 | 21.29539 | 171758.894 | 94.52 |
|
||
| ^1B2g | 3 | 0.8835252 | 24.04194 | 193911.371 | 95.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4557662 | 12.40203 | 100029.128 | 98.90 |
|
||
| ^3B2g | 2 | 0.7719131 | 21.00482 | 169415.345 | 98.51 |
|
||
| ^3B2g | 3 | 0.8742527 | 23.78963 | 191876.290 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5103560 | 13.88749 | 112010.187 | 94.90 |
|
||
| ^1B3g | 2 | 0.7825911 | 21.29539 | 171758.894 | 94.52 |
|
||
| ^1B3g | 3 | 0.8835252 | 24.04194 | 193911.371 | 95.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4557662 | 12.40203 | 100029.128 | 98.90 |
|
||
| ^3B3g | 2 | 0.7719131 | 21.00482 | 169415.345 | 98.51 |
|
||
| ^3B3g | 3 | 0.8742527 | 23.78963 | 191876.290 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6140642 | 16.70954 | 134771.507 | 97.59 |
|
||
| ^1Au | 2 | 0.6237773 | 16.97384 | 136903.295 | 96.60 |
|
||
| ^1Au | 3 | 1.1240191 | 30.58612 | 246693.678 | 93.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5785554 | 15.74329 | 126978.224 | 99.37 |
|
||
| ^3Au | 2 | 0.6096137 | 16.58843 | 133794.733 | 98.99 |
|
||
| ^3Au | 3 | 1.0673112 | 29.04301 | 234247.729 | 12.17 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3101654952
|
||
2 ^1Ag -108.2562999752
|
||
3 ^1Ag -108.2057130266
|
||
1 ^3Ag -108.3761561905
|
||
2 ^3Ag -108.3043456703
|
||
3 ^3Ag -108.2090338383
|
||
1 ^1B3u -108.4386260187
|
||
2 ^1B3u -108.2857943206
|
||
3 ^1B3u -108.2014351317
|
||
1 ^3B3u -108.5339678373
|
||
2 ^3B3u -108.3048991458
|
||
3 ^3B3u -108.2162548192
|
||
1 ^1B2u -108.4386260187
|
||
2 ^1B2u -108.2857943206
|
||
3 ^1B2u -108.2014351317
|
||
1 ^3B2u -108.5339678373
|
||
2 ^3B2u -108.3048991458
|
||
3 ^3B2u -108.2162548192
|
||
1 ^1B1g -108.1590613092
|
||
2 ^1B1g -108.1556622450
|
||
3 ^1B1g -107.9655997526
|
||
1 ^3B1g -108.1728373292
|
||
2 ^3B1g -108.1544237017
|
||
3 ^3B1g -107.9848764667
|
||
1 ^1B1u -108.4052177290
|
||
2 ^1B1u -108.3275970268
|
||
3 ^1B1u -108.2918515410
|
||
1 ^3B1u -108.4919847686
|
||
2 ^3B1u -108.4504412969
|
||
3 ^3B1u -108.3562357645
|
||
1 ^1B2g -108.5186390740
|
||
2 ^1B2g -108.2464039343
|
||
3 ^1B2g -108.1454698175
|
||
1 ^3B2g -108.5732287989
|
||
2 ^3B2g -108.2570819293
|
||
3 ^3B2g -108.1547423291
|
||
1 ^1B3g -108.5186390740
|
||
2 ^1B3g -108.2464039343
|
||
3 ^1B3g -108.1454698175
|
||
1 ^3B3g -108.5732287989
|
||
2 ^3B3g -108.2570819293
|
||
3 ^3B3g -108.1547423291
|
||
1 ^1Au -108.4149308711
|
||
2 ^1Au -108.4052177293
|
||
3 ^1Au -107.9049759294
|
||
1 ^3Au -108.4504396812
|
||
2 ^3Au -108.4193813778
|
||
3 ^3Au -107.9616838493
|
||
|
||
|
||
Total SCF energy: -108.6956586573
|
||
Total RSTAR energy: -109.0289950434
|
||
Total CC3 energy: -109.0407113114
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7163056 | 19.49167 | 157210.901 | 93.34 |
|
||
| ^1Ag | 2 | 0.7707146 | 20.97221 | 169152.299 | 94.52 |
|
||
| ^1Ag | 3 | 0.8207195 | 22.33291 | 180127.116 | 91.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6509590 | 17.71350 | 142868.989 | 98.67 |
|
||
| ^3Ag | 2 | 0.7237007 | 19.69290 | 158833.943 | 98.43 |
|
||
| ^3Ag | 3 | 0.8176825 | 22.25027 | 179460.557 | 97.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5887672 | 16.02117 | 129219.461 | 91.73 |
|
||
| ^1B3u | 2 | 0.7414740 | 20.17653 | 162734.722 | 93.65 |
|
||
| ^1B3u | 3 | 0.8222789 | 22.37535 | 180469.349 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4950325 | 13.47052 | 108647.082 | 98.54 |
|
||
| ^3B3u | 2 | 0.7230869 | 19.67619 | 158699.224 | 98.28 |
|
||
| ^3B3u | 3 | 0.8083286 | 21.99574 | 177407.617 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5887672 | 16.02117 | 129219.461 | 91.73 |
|
||
| ^1B2u | 2 | 0.7414740 | 20.17653 | 162734.722 | 93.65 |
|
||
| ^1B2u | 3 | 0.8222789 | 22.37535 | 180469.349 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4950325 | 13.47052 | 108647.082 | 98.54 |
|
||
| ^3B2u | 2 | 0.7230869 | 19.67619 | 158699.224 | 98.28 |
|
||
| ^3B2u | 3 | 0.8083286 | 21.99574 | 177407.617 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8653237 | 23.54666 | 189916.602 | 95.28 |
|
||
| ^1B1g | 2 | 0.8687015 | 23.63857 | 190657.935 | 95.28 |
|
||
| ^1B1g | 3 | 0.9680969 | 26.34326 | 212472.714 | 1.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8520455 | 23.18534 | 187002.363 | 98.69 |
|
||
| ^3B1g | 2 | 0.8700577 | 23.67547 | 190955.581 | 98.54 |
|
||
| ^3B1g | 3 | 0.9454489 | 25.72697 | 207502.047 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6201535 | 16.87523 | 136107.953 | 96.00 |
|
||
| ^1B1u | 2 | 0.6984328 | 19.00532 | 153288.278 | 94.51 |
|
||
| ^1B1u | 3 | 0.7342787 | 19.98074 | 161155.546 | 92.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5366463 | 14.60289 | 117780.252 | 99.33 |
|
||
| ^3B1u | 2 | 0.5773555 | 15.71064 | 126714.878 | 99.30 |
|
||
| ^3B1u | 3 | 0.6709627 | 18.25782 | 147259.296 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5092459 | 13.85729 | 111766.562 | 93.81 |
|
||
| ^1B2g | 2 | 0.7820177 | 21.27978 | 171633.048 | 93.08 |
|
||
| ^1B2g | 3 | 0.8776825 | 23.88295 | 192629.033 | 94.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4547560 | 12.37454 | 99807.397 | 98.70 |
|
||
| ^3B2g | 2 | 0.7717241 | 20.99968 | 169373.855 | 98.14 |
|
||
| ^3B2g | 3 | 0.8691141 | 23.64980 | 190748.486 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5092459 | 13.85729 | 111766.562 | 93.81 |
|
||
| ^1B3g | 2 | 0.7820177 | 21.27978 | 171633.048 | 93.08 |
|
||
| ^1B3g | 3 | 0.8776825 | 23.88295 | 192629.033 | 94.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4547560 | 12.37454 | 99807.397 | 98.70 |
|
||
| ^3B3g | 2 | 0.7717241 | 20.99968 | 169373.855 | 98.14 |
|
||
| ^3B3g | 3 | 0.8691141 | 23.64980 | 190748.486 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6115411 | 16.64088 | 134217.766 | 97.34 |
|
||
| ^1Au | 2 | 0.6201540 | 16.87525 | 136108.072 | 96.00 |
|
||
| ^1Au | 3 | 1.1162328 | 30.37424 | 244984.788 | 91.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5773410 | 15.71025 | 126711.702 | 99.30 |
|
||
| ^3Au | 2 | 0.6058135 | 16.48502 | 132960.685 | 98.79 |
|
||
| ^3Au | 3 | 0.9756119 | 26.54775 | 214122.054 | 5.26 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3244057343
|
||
2 ^1Ag -108.2699967223
|
||
3 ^1Ag -108.2199917736
|
||
1 ^3Ag -108.3897522955
|
||
2 ^3Ag -108.3170106121
|
||
3 ^3Ag -108.2230288415
|
||
1 ^1B3u -108.4519441215
|
||
2 ^1B3u -108.2992373545
|
||
3 ^1B3u -108.2184324484
|
||
1 ^3B3u -108.5456787763
|
||
2 ^3B3u -108.3176244344
|
||
3 ^3B3u -108.2323827245
|
||
1 ^1B2u -108.4519441215
|
||
2 ^1B2u -108.2992373545
|
||
3 ^1B2u -108.2184324484
|
||
1 ^3B2u -108.5456787763
|
||
2 ^3B2u -108.3176244344
|
||
3 ^3B2u -108.2323827245
|
||
1 ^1B1g -108.1753875927
|
||
2 ^1B1g -108.1720098308
|
||
3 ^1B1g -108.0726143854
|
||
1 ^3B1g -108.1886658451
|
||
2 ^3B1g -108.1706536598
|
||
3 ^3B1g -108.0952624097
|
||
1 ^1B1u -108.4205578422
|
||
2 ^1B1u -108.3422785187
|
||
3 ^1B1u -108.3064326112
|
||
1 ^3B1u -108.5040649907
|
||
2 ^3B1u -108.4633558404
|
||
3 ^3B1u -108.3697485854
|
||
1 ^1B2g -108.5314653794
|
||
2 ^1B2g -108.2586935993
|
||
3 ^1B2g -108.1630288485
|
||
1 ^3B2g -108.5859553455
|
||
2 ^3B2g -108.2689872372
|
||
3 ^3B2g -108.1715972509
|
||
1 ^1B3g -108.5314653794
|
||
2 ^1B3g -108.2586935993
|
||
3 ^1B3g -108.1630288485
|
||
1 ^3B3g -108.5859553455
|
||
2 ^3B3g -108.2689872372
|
||
3 ^3B3g -108.1715972509
|
||
1 ^1Au -108.4291701661
|
||
2 ^1Au -108.4205572989
|
||
3 ^1Au -107.9244784770
|
||
1 ^3Au -108.4633703114
|
||
2 ^3Au -108.4348978473
|
||
3 ^3Au -108.0650994406
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 5269.253 1237.020
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:40:42 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 27 minutes 50 seconds
|
||
Total wall time used in DALTON: 20 minutes 37 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:40:42 2019
|
||
Host name : nazare090.cluster
|